All Stories

  1. A first-principles study of the stability and mechanical properties of ternary transition metal carbide alloys

    Article • Journal of Applied Physics, June 2019, American Institute of Physics

    Professor Jerzy Leszczynski

  2. Stability of SiC and SiN interfaces in titanium carbide and nitride based heterostructures

    Article • Journal of Applied Physics, February 2019, American Institute of Physics

    Professor Jerzy Leszczynski

  3. Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling

    Article • Nanotoxicology, October 2018, Taylor & Francis

    Supratik Kar, Kunal Roy, Professor Jerzy Leszczynski, probir Ojha

  4. Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective

    Article • Current Drug Metabolism, February 2018, Bentham Science Publishers

    Professor Jerzy Leszczynski, Supratik Kar

  5. CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology

    Article • Nanotoxicology, August 2017, Taylor & Francis

    Professor Jerzy Leszczynski, Professor Tomasz Puzyn

  6. Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

    Article • Current Topics in Medicinal Chemistry, June 2015, Bentham Science Publishers

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  7. Novel Predictive Model for Zeta Potential of Metal Oxide Nanoparticles

    Article • Chemistry of Materials, April 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  8. Hydrogen Release from Ammonia Alane-Based Materials: Formation of Cyclotrialazane and Alazine

    Article • The Journal of Physical Chemistry C, March 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  9. Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study

    Article • Journal of Computational Chemistry, March 2015, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  10. Molecular structure of aurothioglucose: a comprehensive computational study

    Article • Tetrahedron, March 2015, Elsevier

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  11. ChemInform Abstract: Tautomerism in Nucleic Acid Bases and Base Pairs: A Brief Overview

    Article • ChemInform, March 2015, Wiley

    Professor Jerzy Leszczynski

  12. QSAR model as a random event: A case of rat toxicity

    Article • Bioorganic & Medicinal Chemistry, March 2015, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  13. Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C–H···π and N–H···π Interactions

    Article • The Journal of Physical Chemistry A, February 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  14. Photoinduced Electron Detachment and Proton Transfer: The Proposal for Alternative Path of Formation of Triplet States of Guanine (G) and Cytosine (C) Pair

    Article • The Journal of Physical Chemistry B, February 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  15. On the Reaction of Diaminocarbenes with Aroylimines

    Article • The Journal of Organic Chemistry, February 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  16. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions

    Article • Ecotoxicology and Environmental Safety, February 2015, Elsevier

    Professor Jerzy Leszczynski

  17. Structural Waters in the Minor and Major Grooves of DNA—A Major Factor Governing Structural Adjustments of the A–T Mini-Helix

    Article • The Journal of Physical Chemistry B, January 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  18. Experimental and Theoretical Studies on Halide Binding with a p -Xylyl-Based Azamacrocycle

    Article • The Journal of Physical Chemistry A, January 2015, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  19. Principles of Nanotechnology

    Article • January 2015, Wiley

    Professor Jerzy Leszczynski

  20. Genotoxicity of metal oxide nanomaterials - review

    Article • Nanoscale, January 2015, Royal Society of Chemistry

    Dr Emilio Benfenati, Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  21. Synthesis and anion binding studies of tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors: proton transfer-induced selectivity for hydrogen sulfate over sulfate

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Dr. Ismet Basaran

  22. Synthesis and anion binding properties of a urea-based molecular cleft

    Article • Tetrahedron Letters, January 2015, Elsevier

    Professor Jerzy Leszczynski, Dr. Ismet Basaran

  23. Borane and alane mediated hydrogen release from silane and methylsilane

    Article • Chemical Physics Letters, January 2015, Elsevier

    Professor Jerzy Leszczynski

  24. Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface

    Article • Journal of Physics Condensed Matter, December 2014, Institute of Physics Publishing

    Professor Jerzy Leszczynski

  25. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across

    Article • Nanotechnology, December 2014, Institute of Physics Publishing

    Professor Tomasz Puzyn, Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  26. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles

    Article • Ecotoxicology and Environmental Safety, October 2014, Elsevier

    Professor Jerzy Leszczynski

  27. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

    Article • Environmental Science and Pollution Research, September 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  28. Comprehensive Investigations of Kinetics of Alkaline Hydrolysis of TNT (2,4,6-Trinitrotoluene), DNT (2,4-Dinitrotoluene), and DNAN (2,4-Dinitroanisole)

    Article • Environmental Science & Technology, September 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  29. Combining ab initio calculations and Fourier-transform infrared (FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetate

    Article • Vibrational Spectroscopy, September 2014, Elsevier

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  30. Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach

    Article • Ecotoxicology and Environmental Safety, September 2014, Elsevier

    Professor Jerzy Leszczynski

  31. Unique Bonding Nature of Carbon-Substituted Be2Dimer inside the Carbon (sp2) Network

    Article • The Journal of Physical Chemistry A, July 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  32. Cytotoxicity Mechanisms of metal oxides nanoparticles: Nano-QSAR studies

    Article • Nanotoxicology, July 2014, Taylor & Francis

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  33. In SilicoKinetics and Mechanism of Interaction ofcis-2-Butene-1,4-dial with 2′-Deoxycytidine

    Article • Chemical Research in Toxicology, June 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  34. Reduction of aflatoxin B1 to aflatoxicol: A comprehensive DFT study provides clues to its toxicity

    Article • Journal of the Science of Food and Agriculture, April 2014, Wiley

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  35. Ідентифікація N-метил-4-толіл-1-(4-бромонафтил)аміну та N-феніл-1-(4-бромонафтил)аміну за даними спектрів 1H ЯМР: комплексне експериментальне та теоретичне дослідження

    Article • BULLETIN OF DNIPROPETROVSK NATIONAL UNIVERSITY SERIES CHEMISTRY, March 2014, Oles Honchar Dnipropetrovsk National University

    Professor Jerzy Leszczynski

  36. First-Principles Studies of Paramagnetic Vivianite Fe 3 (PO 4 ) 2 ·8H 2 O Surfaces

    Article • The Journal of Physical Chemistry C, March 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  37. Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs

    Article • Structural Chemistry, March 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  38. Таутомерія 4-гідразинохіназолінів, коливальні спектри та комп'ютерне моделювання

    Article • BULLETIN OF DNIPROPETROVSK NATIONAL UNIVERSITY SERIES CHEMISTRY, March 2014, Oles Honchar Dnipropetrovsk National University

    Professor Jerzy Leszczynski

  39. Hydrazinolysis of 3- R -[1,2,4]Triazino[2,3-c]quinazolin-2-ones. Synthetic and Theoretical Aspects

    Article • The Journal of Physical Chemistry A, March 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Sergiy Kovalenko

  40. Toward Accurate and Efficient Predictions of Entropy and Gibbs Free Energy of Adsorption of High Nitrogen Compounds on Carbonaceous Materials

    Article • The Journal of Physical Chemistry C, March 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  41. Modeling the intermolecular interactions: Molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide

    Article • Journal of Molecular Graphics and Modelling, March 2014, Elsevier

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  42. Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems

    Article • Journal of Food and Drug Analysis, March 2014, Elsevier

    Professor Jerzy Leszczynski

  43. On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  44. Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents

    Article • Journal of Molecular Modeling, February 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  45. Fundamental Properties of Graphene

    Article • February 2014, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  46. Adsorption of Nitrogen-Containing Compounds on the (100) α-Quartz Surface: Ab Initio Cluster Approach

    Article • The Journal of Physical Chemistry C, February 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  47. Optimal descriptors as a tool to predict the thermal decomposition of polymers

    Article • Journal of Mathematical Chemistry, February 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  48. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Professor Jerzy Leszczynski

  49. Comprehension of drug toxicity: Software and databases

    Article • Computers in Biology and Medicine, February 2014, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  50. Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra

    Article • The Journal of Physical Chemistry B, January 2014, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  51. Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water

    Article • Organic & Biomolecular Chemistry, January 2014, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  52. Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Janusz Rak

  53. Toll-like receptors recognize CNTs and C60 fullerenes as pathogens, activate immune protection

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  54. Advances in In Silico Research on Nerve Agents

    Article • January 2014, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  55. From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev

  56. Practical Aspects of Computational Chemistry III

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  57. Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  58. Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  59. Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  60. Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  61. Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings

    Article • January 2014, Springer Science + Business Media

    Professor Jerzy Leszczynski

  62. Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational study

    Article • Structural Chemistry, December 2013, Springer Science + Business Media

    Professor Jerzy Leszczynski

  63. From Formamide to Adenine: A Self-Catalytic Mechanism for an Abiotic Approach

    Article • The Journal of Physical Chemistry B, November 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  64. Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

    Article • International Journal of Quantum Chemistry, October 2013, Wiley

    Professor Jerzy Leszczynski

  65. Hydrogen release from systems containing phosphine, borane, alane and galane: A mechanistic study

    Article • Chemical Physics Letters, October 2013, Elsevier

    Professor Jerzy Leszczynski

  66. Methyl-triclosan binding to human serum albumin: Multi-spectroscopic study and visualized molecular simulation

    Article • Chemosphere, October 2013, Elsevier

    Professor Jerzy Leszczynski

  67. Role of the Multipolar Electrostatic Interaction Energy Components in Strong and Weak Cation−π Interactions

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  68. From Formamide to Purine: A Self-Catalyzed Reaction Pathway Provides a Feasible Mechanism for the Entire Process

    Article • The Journal of Physical Chemistry B, August 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  69. Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

    Article • Journal of Computer-Aided Molecular Design, August 2013, Springer Science + Business Media

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  70. Electron-Induced Degradation of 8-Bromo-2′-deoxyadenosine 3′,5′-Diphosphate, a DNA Radiosensitizing Nucleotide

    Article • The Journal of Physical Chemistry B, July 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Janusz Rak

  71. Comparative Theoretical Study on the Positional Preference for Functionalization of Two OH and SH Groups with (5,5) Armchair SWCNT

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  72. Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

    Article • Journal of Mathematical Chemistry, June 2013, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  73. Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents

    Article • Journal of Molecular Modeling, June 2013, Springer Science + Business Media

    Professor Sedat Karabulut, Professor Jerzy Leszczynski

  74. QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

    Article • Chemosphere, June 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  75. DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

    Article • Chemical Physics Letters, April 2013, Elsevier

    Professor Jerzy Leszczynski

  76. Adsorption and diffusion of a silver atom and its cation on α-SiO2 (001): Comparison of a pure surface with a surface containing an Al defect

    Article • Chemical Physics Letters, April 2013, Elsevier

    Professor Jerzy Leszczynski

  77. Theoretical Study of the Decomposition of Formamide in the Presence of Water Molecules

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  78. Nucleic Acid Bases in Anionic 2′-Deoxyribonucleotides: A DFT/B3LYP Study of Structures, Relative Stability, and Proton Affinities

    Article • The Journal of Physical Chemistry B, March 2013, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski

  79. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

    Article • Biochemical and Biophysical Research Communications, March 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  80. From Formamide to Purine: An Energetically Viable Mechanistic Reaction Pathway

    Article • The Journal of Physical Chemistry B, February 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  81. Tautomerism in nucleic acid bases and base pairs: a brief overview

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, February 2013, Wiley

    Professor Jerzy Leszczynski

  82. Geometric, Magnetic, and Adsorption Properties of Cross-Linking Carbon Nanotubes: A Computational Study

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  83. Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers – Role of Low-Frequency Hydrogen-Bond Vibrations

    Article • Journal of Chemical Theory and Computation, February 2013, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  84. The effect of the amphoteric properties of amino acids in the zwitterionic form on the structure of iodine complex compounds in aqueous solutions

    Article • Journal of Molecular Structure, February 2013, Elsevier

    Professor Jerzy Leszczynski

  85. Theoretical study of ionization and one-electron oxidation potentials ofN-heterocyclic compounds

    Article • Journal of Computational Chemistry, January 2013, Wiley

    Professor Jerzy Leszczynski

  86. B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  87. Structural, energetic, spectroscopic and QTAIM analyses of cation–π interactions involving mono- and bi-cyclic ring fused benzene systems

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  88. A study of fullerene derivatives to predict their biological activity by computational methods.

    Article • Organic & Biomolecular Chemistry, January 2013, Royal Society of Chemistry

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  89. CORAL: QSPR model of water solubility based on local and global SMILES attributes

    Article • Chemosphere, January 2013, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  90. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes

    Article • Chemical Physics Letters, January 2013, Elsevier

    Professor Jerzy Leszczynski

  91. Computational study on C−H…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

    Article • Journal of Molecular Modeling, December 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  92. Advancing risk assessment of engineered nanomaterials: Application of computational approaches

    Article • Advanced Drug Delivery Reviews, December 2012, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  93. Entropy versus aromaticity in the conformational dynamics of aromatic rings

    Article • Journal of Molecular Modeling, November 2012, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  94. Adsorption of Formamide on Kaolinite Surfaces: A Combined Infrared Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  95. Theoretical Study of the Roles of Na + and Water on the Adsorption of Formamide on Kaolinite Surfaces

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  96. Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments

    Article • Chemical Reviews, November 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  97. Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties

    Article • Nanoscience &amp Nanotechnology-Asia, November 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  98. Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties

    Article • Nanoscience & Nanotechnology-Asia, November 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  99. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

    Article • Chemosphere, November 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  100. Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

    Article • The Journal of Physical Chemistry C, October 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  101. CORAL: Models of toxicity of binary mixtures

    Article • Chemometrics and Intelligent Laboratory Systems, October 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  102. In search of active RGD peptides: Theoretical study of hydrogen bonding in five-member ring cyclic-RGD isomers

    Article • Computational and Theoretical Chemistry, October 2012, Elsevier

    Professor Jerzy Leszczynski

  103. Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine

    Article • Structural Chemistry, September 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  104. ChemInform Abstract: Mineral-Organic Interfacial Processes: Potential Roles in the Origins of Life

    Article • ChemInform, September 2012, Wiley

    Professor Jerzy Leszczynski

  105. Substituent effects and aromaticity of six-membered heterocycles

    Article • Structural Chemistry, September 2012, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  106. In silico structure-function analysis of E. cloacae nitroreductase

    Article • Proteins Structure Function and Bioinformatics, September 2012, Wiley

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández, Dr Olexandr Isayev

  107. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs

    Article • Current Drug Safety, September 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Alla P. Toropova

  108. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds

    Article • Chemometrics and Intelligent Laboratory Systems, August 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  109. Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents

    Article • Anti-Cancer Agents in Medicinal Chemistry, August 2012, Bentham Science Publishers

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  110. Introduction

    Article • International Journal of Quantum Chemistry, July 2012, Wiley

    Professor Jerzy Leszczynski

  111. DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds

    Article • Chemosphere, July 2012, Elsevier

    Professor Jerzy Leszczynski

  112. Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

    Article • Chemical Physics Letters, July 2012, Elsevier

    Professor Jerzy Leszczynski

  113. The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility

    Article • Chemical Physics Letters, July 2012, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  114. Mechanical properties of silicon nanowires

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2012, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  115. Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine

    Article • Structural Chemistry, June 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  116. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches

    Article • Nanoscience & Nanotechnology-Asia, June 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  117. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches

    Article • Nanoscience &amp Nanotechnology-Asia, June 2012, Bentham Science Publishers

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  118. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling

    Article • Journal of Molecular Modeling, May 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  119. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines

    Article • Journal of Computational Chemistry, April 2012, Wiley

    Professor Jerzy Leszczynski

  120. A TD-DFT study of the optical properties of (2,7-fluorene)-heterocyclic derivatives

    Article • Chemical Physics Letters, April 2012, Elsevier

    Professor Jerzy Leszczynski

  121. Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers

    Article • The Journal of Physical Chemistry C, March 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  122. Comprehensive Study on the Dissociative Chemisorption of NH 3 on the Sidewalls of Stone–Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, March 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  123. QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure

    Article • Molecular Informatics, March 2012, Wiley

    Professor Jerzy Leszczynski

  124. Interaction of 2′-Deoxyadenosine withcis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  125. Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes

    Article • Structural Chemistry, February 2012, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  126. A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  127. Electron Attachment to the Cytosine-Centered DNA Single Strands: Does Base Stacking Matter?

    Article • The Journal of Physical Chemistry B, February 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  128. Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form

    Article • Journal of Computational Chemistry, February 2012, Wiley

    Professor Jerzy Leszczynski

  129. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

    Article • Journal of Molecular Modeling, January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  130. Theoretical studies on the structure and electronic properties of cubic gold nanoclusters

    Article • The Canadian Journal of Chemical Engineering, January 2012, Wiley

    Professor Jerzy Leszczynski

  131. Density Functional Theory Investigation of Electronic Structures and Properties of Ag n –C 60 –Ag n Nanocontacts

    Article • The Journal of Physical Chemistry C, January 2012, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  132. Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  133. Mineral–organic interfacial processes: potential roles in the origins of life

    Article • Chemical Society Reviews, January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  134. Towards Efficient Designing of Safe Nanomaterials

    Article • January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  135. Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands

    Article • Nanoscale, January 2012, Royal Society of Chemistry

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  136. Handbook of Computational Chemistry

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  137. Preface

    Article • January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  138. Practical Aspects of Computational Chemistry II

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  139. Practical Aspects of Computational Chemistry I

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  140. Chapter 1. Graphene: Properties, Biomedical Applications and Toxicity

    Article • January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  141. Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  142. Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  143. Computational Modeling of DNA and RNA Fragments

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  144. Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  145. Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  146. Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  147. A theoretical study of cation–π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  148. New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity

    Article • January 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski

  149. Chapter 7. Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic Acid Bases and Watson–Crick Base Pairs and Nanocontacts Involving Mn–C60–Mn (M  =  Au, Ag, and Pd; n  =  2−8) System: Computational Elucidation o...

    Article • January 2012, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  150. Low Energy Electron Attachment to the Adenosine Site of DNA

    Article • The Journal of Physical Chemistry B, December 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  151. SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes

    Article • Anti-Cancer Agents in Medicinal Chemistry, December 2011, Bentham Science Publishers

    Professor Jerzy Leszczynski

  152. Use of quantitative structure–enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin‐2‐one compounds

    Article • Chirality, November 2011, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  153. Do Stone–Wales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes?

    Article • The Journal of Physical Chemistry C, November 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  154. Dynamical Nonplanarity of Benzene. Evidences from the Car–Parrinello Molecular Dynamics Study

    Article • The Journal of Physical Chemistry Letters, November 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  155. Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions

    Article • ChemPhysChem, October 2011, Wiley

    Professor Jerzy Leszczynski

  156. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

    Article • Open Chemistry, October 2011, De Gruyter

    Professor Jerzy Leszczynski

  157. Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA

    Article • Chemical Physics Letters, August 2011, Elsevier

    Professor Jerzy Leszczynski

  158. International conference: Modeling and Design of Molecular Materials—MDMM 2010 (4–8 July 2010, Wrocław, Poland)

    Article • Journal of Molecular Modeling, July 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  159. Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor

    Article • Journal of Molecular Modeling, July 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  160. Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨001⟩ Nanowires

    Article • The Journal of Physical Chemistry C, June 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  161. The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  162. Structure and Bonding of Simple Manganese-Containing Compounds

    Article • June 2011, Wiley

    Professor Jerzy Leszczynski

  163. Toward robust computational electrochemical predicting the environmental fate of organic pollutants

    Article • Journal of Computational Chemistry, May 2011, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  164. Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene)

    Article • Journal of Molecular Modeling, April 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  165. Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study

    Article • Journal of Molecular Modeling, April 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  166. Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

    Article • Journal of Molecular Modeling, April 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  167. The Evolution of Bonding and Thermodynamic Properties of Boron‐Doped Small Carbon Clusters: An Ab Initio Study

    Article • ChemPhysChem, April 2011, Wiley

    Professor Jerzy Leszczynski

  168. Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: A COSMO-RS simulation

    Article • Chemosphere, April 2011, Elsevier

    Professor Jerzy Leszczynski

  169. Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment

    Article • Geochimica et Cosmochimica Acta, April 2011, Elsevier

    Professor Jerzy Leszczynski

  170. A first real nano-QSAR model to predict toxicity of metal oxide nanomaterials

    Article • Nature Nanotechnology, February 2011, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  171. Theoretical Study of Formamide Decomposition Pathways

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  172. Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  173. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

    Article • Journal of Nanoparticle Research, February 2011, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  174. Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  175. Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  176. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun, Dr Olexandr Isayev

  177. Theoretical studies on interactions between low energy electrons and protein–DNA fragments: valence anions of AT-amino acids side chain complexes

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Janusz Rak

  178. Calibration and applications of the ΔMP2 method for calculating core electron binding energies

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  179. Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  180. Linear-Scaling Techniques in Computational Chemistry and Physics

    Article • January 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  181. Towards Involvement of Interactions of Nucleic Acid Bases with Minerals in the Origin of Life: Quantum Chemical Approach

    Article • January 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski

  182. Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates

    Article • Chemical Physics Letters, January 2011, Elsevier

    Professor Jerzy Leszczynski

  183. Nucleic Acids: Environmental Chemistry, Structures and Interactions as Revealed by Computational Studies

    Article • January 2011, Elsevier

    Professor Jerzy Leszczynski

  184. Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies

    Article • The Journal of Physical Chemistry A, December 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  185. Electronic-Excited-State Structures and Properties of Hydrated DNA Bases and Base Pairs

    Article • November 2010, Wiley

    Professor Jerzy Leszczynski

  186. Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

    Article • Molecular Physics, November 2010, Taylor & Francis

    Professor Jerzy Leszczynski

  187. Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

    Article • Structural Chemistry, November 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  188. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

    Article • Journal of Molecular Modeling, October 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  189. One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives

    Article • Environmental Pollution, October 2010, Elsevier

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  190. International workshop on “Modeling interaction in biomolecules IV”, held in Hrubá Skála, 14-19 September 2009

    Article • Journal of Molecular Modeling, September 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  191. Nano meets bio at the interface

    Article • Nature Nanotechnology, September 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  192. ChemInform Abstract: 2,4-Dithiouracil Tautomers: Structures and Energies

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  193. ChemInform Abstract: Hydrides of Alo- and Borogallane(4), AlGaH4, and BGaH4.

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  194. ChemInform Abstract: Molecular Structures of M2O (M: B, Al, Ga) Suboxides. Bent or Linear?

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  195. ChemInform Abstract: Tautomerism of Uracil: The Final Chapter? Fourth-Order Electron Correlation Contributions to the Relative Energies of Tautomers

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  196. ChemInform Abstract: Identification of the Imino-Oxo Form of 1-Methylcytosine.

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  197. ChemInform Abstract: Tautomers of 6-Thioguanine: Structures and Properties

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  198. ChemInform Abstract: Is the Structure of Selenoformamide Similar to Those of Formamide and Thioformamide?

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  199. Guanine in water solution: Comprehensive study of hydration cage versus continuum solvation model

    Article • International Journal of Quantum Chemistry, August 2010, Wiley

    Professor Jerzy Leszczynski

  200. QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

    Article • Journal of Mathematical Chemistry, August 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  201. ChemInform Abstract: Ab Initio Studies of Methylenecarbene and Isoelectronic Species.

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  202. ChemInform Abstract: Tautomerism of Xanthine: The Second-Order Moeller-Plesset Study

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  203. ChemInform Abstract: Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities.

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  204. ChemInform Abstract: Molecular Structure of the GeH2×××OH2 Complex.

    Article • ChemInform, August 2010, Wiley

    Professor Jerzy Leszczynski

  205. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

    Article • Chemical Physics Letters, August 2010, Elsevier

    Professor Jerzy Leszczynski

  206. Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX

    Article • Sensors and Actuators B Chemical, July 2010, Elsevier

    Professor Jerzy Leszczynski

  207. The effect of ring annelation to benzene on cation-π interactions: DFT study

    Article • Journal of Molecular Structure, July 2010, Elsevier

    Professor Jerzy Leszczynski

  208. ChemInform Abstract: Possibility of the Existence of Non-Carbon Fullerenes: Ab initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species.

    Article • ChemInform, June 2010, Wiley

    Professor Jerzy Leszczynski

  209. Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study

    Article • Chemical Physics Letters, June 2010, Elsevier

    Professor Jerzy Leszczynski

  210. ChemInform Abstract: Theoretical Study of Spiropentane, Spiropentene and Spiropentadiene.

    Article • ChemInform, May 2010, Wiley

    Professor Jerzy Leszczynski

  211. Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds

    Article • Molecular Informatics, May 2010, Wiley

    Professor Jerzy Leszczynski

  212. New QSPR equations for prediction of aqueous solubility for military compounds

    Article • Chemosphere, May 2010, Elsevier

    Professor Jerzy Leszczynski

  213. Electron attachment-induced DNA single-strand breaks at the pyrimidine sites

    Article • Nucleic Acids Research, April 2010, Oxford University Press (OUP)

    Professor Jerzy Leszczynski

  214. Effect of Charge Distribution on RDX Adsorption in IRMOF-10

    Article • Langmuir, April 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  215. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli

    Article • Journal of Hazardous Materials, April 2010, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  216. Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect

    Article • Journal of Chemical Theory and Computation, April 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  217. Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection

    Article • The Journal of Physical Chemistry A, April 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  218. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

    Article • European Journal of Medicinal Chemistry, April 2010, Elsevier

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  219. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

    Article • Molecular Diversity, March 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  220. TDDFT Study of the Optical Properties of Cy5 and Its Derivatives

    Article • The Journal of Physical Chemistry A, March 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  221. Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal−Organic Framework IRMOF-1

    Article • The Journal of Physical Chemistry C, March 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  222. Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues

    Article • Chemistry - A European Journal, March 2010, Wiley

    Professor Jerzy Leszczynski

  223. Implicit Electrostatic Solvent Model with Continuous Dielectric Permittivity Function

    Article • The Journal of Physical Chemistry B, February 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  224. Low-Energy-Barrier Proton Transfer Induced by Electron Attachment to the Guanine⋅⋅⋅Cytosine Base Pair

    Article • ChemPhysChem, February 2010, Wiley

    Professor Jerzy Leszczynski, Professor Janusz Rak

  225. Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, January 2010, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  226. Comprehensive Analysis of DNA Strand Breaks at the Guanosine Site Induced by Low-Energy Electron Attachment

    Article • ChemPhysChem, January 2010, Wiley

    Professor Jerzy Leszczynski

  227. Exploration of density functional methods for one-electron reduction potential of nitrobenzenes

    Article • Journal of Computational Chemistry, January 2010, Wiley

    Professor Jerzy Leszczynski

  228. Hydration of nucleic acid bases: a Car–Parrinello molecular dynamics approach

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  229. New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  230. Ethanolysis of N-substituted norbornane epoxyimides: Discovery of diverse pathways depending on substituent's character

    Article • Organic & Biomolecular Chemistry, January 2010, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  231. QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats

    Article • Journal of Environmental Monitoring, January 2010, Royal Society of Chemistry

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  232. Unusual complexes of trapped methanol with azacryptands

    Article • CrystEngComm, January 2010, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  233. Practical Aspects of Computational Chemistry

    Article • January 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  234. Recent Advances in QSAR Studies

    Article • January 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  235. CURRENT TRENDS AND CHALLENGES OF MODELING AND EXPERIMENTING ON TOXICITY OF NANOPARTICLES

    Article • January 2010, American Institute of Physics

    Professor Jerzy Leszczynski

  236. Relativistic Symmetries in the Electronic Structure and Properties of Molecules

    Article • January 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  237. Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics

    Article • January 2010, Springer Science + Business Media

    Professor Jerzy Leszczynski

  238. DFT Study on Tautomerism of Dihydro-2H-1,5-benzodiazepin-2-ones and Dihydro-2H-1,5-benzodiazepine-2-thiones

    Article • European Journal of Organic Chemistry, January 2010, Wiley

    Professor Jerzy Leszczynski

  239. Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds

    Article • Environmental Science & Technology, December 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  240. Adsorption of RDX and TATP on IRMOF-1: an ab initio study

    Article • Structural Chemistry, November 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  241. Toward the Development of “Nano-QSARs”: Advances and Challenges

    Article • Small, November 2009, Wiley

    Professor Jerzy Leszczynski

  242. Comprehensive Investigation of the Energetics of Pyrimidine Nucleoside Formation in a Model Prebiotic Reaction

    Article • Journal of the American Chemical Society, November 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  243. Nanomaterials – the Next Great Challenge for Qsar Modelers

    Article • October 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  244. Predicting water solubility of congeners: Chloronaphthalenes—A case study

    Article • Journal of Hazardous Materials, October 2009, Elsevier

    Professor Jerzy Leszczynski

  245. Comprehensive DFT and MP2 Level Investigations of Reaction of 2,3-Dihydro-1,5-benzodiazepine-2-thiones with Hydrazine

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  246. Interaction of nucleic acid bases with single-walled carbon nanotube

    Article • Chemical Physics Letters, October 2009, Elsevier

    Professor Jerzy Leszczynski

  247. Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids

    Article • Journal of Molecular Structure, October 2009, Elsevier

    Professor Jerzy Leszczynski

  248. Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  249. Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA π-stack: A computational study

    Article • The Journal of Chemical Physics, August 2009, American Institute of Physics

    Professor Jerzy Leszczynski, Professor Janusz Rak

  250. Effect of a pH Change on the Conformational Stability of the Modified Nucleotide Queuosine Monophosphate

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  251. Hydration of guanine: Electronic singlet excited states for complexes with 19 and 27 water molecules

    Article • Chemical Physics Letters, August 2009, Elsevier

    Professor Jerzy Leszczynski

  252. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

    Article • Journal of Mathematical Chemistry, July 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  253. Electronic Structures and Properties of Pd n −C 60 −Pd n Nanocontacts: A Theoretical Investigation

    Article • The Journal of Physical Chemistry C, July 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  254. Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study

    Article • Structural Chemistry, June 2009, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  255. Valence Anions of 9-Methylguanine−1-Methylcytosine Complexes. Computational and Photoelectron Spectroscopy Studies

    Article • Journal of the American Chemical Society, May 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Janusz Rak

  256. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR study

    Article • Chemosphere, May 2009, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  257. Ab Initio Kinetic Simulation of Gas-Phase Experiments: Tautomerization of Cytosine and Guanine

    Article • The Journal of Physical Chemistry B, April 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  258. Consensus QSAR Modeling of Phosphor-Containing Chiral AChE Inhibitors

    Article • QSAR & Combinatorial Science, April 2009, Wiley

    Professor Jerzy Leszczynski

  259. Dependence of Deformability of Geometries and Characteristics of Intramolecular Hydrogen Bonds in Canonical 2′-Deoxyribonucleotides on DNA Conformations

    Article • Journal of Biomolecular Structure and Dynamics, April 2009, Taylor & Francis

    Professor Jerzy Leszczynski

  260. Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’

    Article • Chemical Physics Letters, April 2009, Elsevier

    Professor Jerzy Leszczynski

  261. Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor

    Article • The Journal of Physical Chemistry A, March 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  262. International conference: Modeling & Design of Molecular Materials - MDMM 2008 (23–28 June 2008, Piechowice, Poland)

    Article • Journal of Molecular Modeling, March 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  263. DFT Investigation of the Interaction of Gold Nanoclusters with Nucleic Acid Base Guanine and the Watson−Crick Guanine-Cytosine Base Pair

    Article • The Journal of Physical Chemistry C, March 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  264. In the pursuit of small “red shift” of C–H stretching vibrational frequency of C–H⋯π interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Professor Jerzy Leszczynski

  265. Theoretical Study of Mechanism of 2,3-Dihydro-1,5-benzodiazepin-2-ones Hydrazinolysis

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  266. Valence Anions of 9-Methylguanine−1-Methylcytosine Complexes. Computational and Photoelectron Spectroscopy Studies

    Article • Journal of the American Chemical Society, February 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Janusz Rak

  267. An Analysis of Substituent Effects in Ethane Derivatives: The Quantum Theory of Atoms in Molecules Approach

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  268. Fullerene (C60) forms stable complex with nucleic acid base guanine

    Article • Chemical Physics Letters, February 2009, Elsevier

    Professor Jerzy Leszczynski

  269. Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

    Article • Structural Chemistry, January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  270. Novel type of mixed O–H···N/O–H···π hydrogen bonds: monohydrate of pyridine

    Article • Structural Chemistry, January 2009, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  271. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents

    Article • Journal of Mathematical Chemistry, January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  272. Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Biswarup Pathak, Professor Jerzy Leszczynski

  273. Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases

    Article • January 2009, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  274. Preface

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Jerzy Leszczynski

  275. Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions

    Article • January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  276. Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism

    Article • January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  277. Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions

    Article • January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  278. The enhancement of X–H⋯π hydrogen bond by cooperativity effects – Ab initio and QTAIM calculations

    Article • Chemical Physics, January 2009, Elsevier

    Professor Jerzy Leszczynski

  279. Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?

    Article • January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  280. MaSK: A visualization tool for teaching and research in computational chemistry

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Jerzy Leszczynski

  281. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Jerzy Leszczynski, Dr Alla P. Toropova

  282. Catalytic Decomposition of Organophosphorus Compounds

    Article • January 2009, Springer Science + Business Media

    Professor Jerzy Leszczynski

  283. Electric Dipole (Hyper)polarizabilities of Selected X 2 Y 2 and X 3 Y 3 (X = Al, Ga, In and Y = P, As): III−V Semiconductor Clusters. An ab Initio Comparative Study

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  284. Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li + , Na + , K + , Be 2+ , Mg 2+ and Ca 2+ †

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  285. Ionization Energy Thresholds of Microhydrated Adenine and Its Tautomers

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  286. New Insights into the Chemical and Electronic Properties of C 69 M [M = In − , Tl − , Sb + , Bi + ] Species

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  287. Valence Anion of Thymine in the DNA π-Stack

    Article • Journal of the American Chemical Society, November 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Professor Janusz Rak

  288. Theoretical Study on the Factors Controlling the Stability of the Borate Complexes of Ribose, Arabinose, Lyxose, and Xylose

    Article • Chemistry - A European Journal, November 2008, Wiley

    Professor Jerzy Leszczynski

  289. CL-20 photodecomposition: Ab initio foundations for identification of products

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2008, Elsevier

    Professor Jerzy Leszczynski

  290. Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase

    Article • Journal of Molecular Modeling, October 2008, Springer Science + Business Media

    Professor Jerzy Leszczynski

  291. On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Jerzy Leszczynski

  292. Molecular Recognition at Methyl Methacrylate/n-Butyl Acrylate (MMA/nBA) Monomer Unit Boundaries of Phospholipids at p-MMA/nBA Copolymer Surfaces

    Article • Langmuir, September 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  293. Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20

    Article • The Journal of Physical Chemistry B, September 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  294. Thio- versus oxo-derivatives of DNA bases: theoretical study on possible mutagenic effect of sulfur atom

    Article • Journal of Sulfur Chemistry, August 2008, Taylor & Francis

    Professor Jerzy Leszczynski

  295. Gas-Phase Mechanisms of Degradation of Hazardous Organophosphorus Compounds: Do They Follow a Common Pattern of Alkaline Hydrolysis Reaction As in Phosphotriesterase?

    Article • The Journal of Physical Chemistry B, August 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  296. Structures and Energetics of the Cation−π Interactions of Li + , Na + , and K + with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  297. Conjugation and Hyperconjugation in Conformational Analysis of Cyclohexene Derivatives Containing an Exocyclic Double Bond

    Article • The Journal of Physical Chemistry A, July 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  298. International workshop on “Modeling Interaction in Biomolecules III”, held in Prague September 8th–13th, 2007

    Article • Journal of Molecular Modeling, June 2008, Springer Science + Business Media

    Professor Jerzy Leszczynski

  299. QSAR modeling of acute toxicity by balance of correlations

    Article • Bioorganic & Medicinal Chemistry, June 2008, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  300. To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

    Article • Chemical Physics Letters, June 2008, Elsevier

    Professor Jerzy Leszczynski

  301. Computational Study of the Aminolysis of Anhydrides: Effect of the Catalysis to the Reaction of Succinic Anhydride with Methylamine in Gas Phase and Nonpolar Solution

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  302. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

    Article • Chemical Physics Letters, May 2008, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  303. Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity

    Article • QSAR & Combinatorial Science, May 2008, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  304. Theoretical study of absorption and emission spectra of the monomer of PFBT

    Article • Chemical Physics Letters, May 2008, Elsevier

    Professor Jerzy Leszczynski

  305. Theoretical Elucidation of Conflicting Experimental Data on Vertical Ionization Potentials of Microhydrated Thymine

    Article • The Journal of Physical Chemistry A, May 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  306. Correlations between bonding, size, and second hyperpolarizability (γ) of small semiconductor clusters: Ab initio study on AlnPn clusters with n=2, 3, 4, 6, and 9

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor Jerzy Leszczynski

  307. Theoretical studies on the bonding and thermodynamic properties of GenSim (m+n=5) clusters: The precursors of germanium/silicon nanomaterials

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor Jerzy Leszczynski

  308. The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

    Article • Journal of Computer-Aided Molecular Design, April 2008, Springer Science + Business Media

    Professor Jerzy Leszczynski

  309. Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels

    Article • Computational Biology and Chemistry, April 2008, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  310. Hydration-Dependent Structural Deformation of Guanine in the Electronic Singlet Excited State

    Article • The Journal of Physical Chemistry B, April 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  311. Structure‐hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis

    Article • International Journal of Quantum Chemistry, March 2008, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  312. Theoretical Modeling Study for the Phosphonylation Mechanisms of the Catalytic Triad of Acetylcholinesterase by Sarin

    Article • The Journal of Physical Chemistry B, March 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  313. Theoretical Studies on the Mechanism of C−P Bond Cleavage of a Model α-Aminophosphonate in Acidic Condition †

    Article • The Journal of Physical Chemistry A, March 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  314. Opposite charges assisted extra strong C–H⋯O hydrogen bond in protonated 2′-deoxyadenosine monophosphate

    Article • Chemical Physics Letters, February 2008, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  315. Theoretical Investigation of Electronic Structures and Properties of C 60 −Gold Nanocontacts

    Article • ACS Nano, February 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  316. Barrier-free proton transfer in the valence anion of 2′-deoxyadenosine-5′-monophosphate. II. A computational study

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Professor Jerzy Leszczynski, Professor Janusz Rak

  317. Electronic structure, absorption spectra, and hyperpolarisabilities of some novel push–pull zinc porphyrins. A DFT/TDDFT study

    Article • Molecular Physics, January 2008, Taylor & Francis

    Professor Jerzy Leszczynski

  318. Radiation Induced Molecular Phenomena in Nucleic Acids

    Article • January 2008

    Professor Jerzy Leszczynski

  319. Probing the Active Conformers of Paraoxon Through Theoretical Conformational Studies

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Professor Jerzy Leszczynski

  320. Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Professor Jerzy Leszczynski

  321. Radiation Induced Molecular Phenomena In Nucleic Acids: A Brief Introduction

    Article • January 2008, Springer Science + Business Media

    Professor Jerzy Leszczynski

  322. Computational Study of UV-Induced Excitations of DNA Fragments

    Article • January 2008, Springer Science + Business Media

    Professor Jerzy Leszczynski

  323. Tautomeric Equilibrium, Stability, and Hydrogen Bonding in 2‘-Deoxyguanosine Monophosphate Complexed with Mg 2+

    Article • The Journal of Physical Chemistry B, January 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  324. Theoretical Study of Hydrated Copper(II) Interactions with Guanine:  A Computational Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, December 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  325. Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research

    Article • International Journal of Molecular Sciences, December 2007, MDPI AG

    Professor Jerzy Leszczynski

  326. Structure and hydrogen bonding in polyhydrated complexes of guanine

    Article • Structural Chemistry, December 2007, Springer Science + Business Media

    Oleg Shishkin, Professor Jerzy Leszczynski

  327. Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces

    Article • Chemical Physics Letters, December 2007, Elsevier

    Professor Jerzy Leszczynski

  328. Thermodynamic Studies of Bromine—Iodine Competition in the Formation of NaSnXYZ (X, Y, Z: Br or I) Complexes.

    Article • ChemInform, November 2007, Wiley

    Professor Jerzy Leszczynski

  329. Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+)

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2007, Elsevier

    Professor Jerzy Leszczynski

  330. Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes

    Article • Materials Letters, October 2007, Elsevier

    Professor Jerzy Leszczynski

  331. Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species

    Article • Chemosphere, October 2007, Elsevier

    Professor Jerzy Leszczynski

  332. Evidence of structural non-planarity in excited state: New findings provided by vibrational analysis of the guanine–cytosine base pair

    Article • Chemical Physics Letters, October 2007, Elsevier

    Professor Jerzy Leszczynski

  333. An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra

    Article • Journal of Molecular Structure, October 2007, Elsevier

    Professor Jerzy Leszczynski

  334. Structure and properties of the low-lying electronic states of CeC2 and CeC2+

    Article • The Journal of Chemical Physics, September 2007, American Institute of Physics

    Professor Jerzy Leszczynski

  335. Isoguanine octamer: From bowl to ball

    Article • Chemical Physics Letters, September 2007, Elsevier

    Professor Jerzy Leszczynski

  336. Electron transport properties of the porphyrin molecule located between gold electrodes

    Article • Chemical Physics Letters, September 2007, Elsevier

    Professor Jerzy Leszczynski

  337. Thermodynamic Studies of Bromine−Iodine Competition in the Formation of NaSnXYZ (X, Y, Z, = Br or I) Complexes

    Article • The Journal of Physical Chemistry A, September 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  338. Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes

    Article • Structural Chemistry, August 2007, Springer Science + Business Media

    Professor Jerzy Leszczynski

  339. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  340. Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model

    Article • Chemical Physics, August 2007, Elsevier

    Professor Jerzy Leszczynski

  341. Electronic Spectra, Excited State Structures and Interactions of Nucleic Acid Bases and Base Assemblies: A Review

    Article • Journal of Biomolecular Structure and Dynamics, August 2007, Taylor & Francis

    Professor Jerzy Leszczynski

  342. Effect of ring annelation on Li+–benzene interaction: A computational study

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Jerzy Leszczynski

  343. Wide spectrum of H⋯H interactions: van der Waals contacts, dihydrogen bonds and covalency

    Article • Chemical Physics, August 2007, Elsevier

    Professor Jerzy Leszczynski

  344. Formation of a β-Pyrimidine Nucleoside by a Free Pyrimidine Base and Ribose in a Plausible Prebiotic Reaction

    Article • Journal of the American Chemical Society, August 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  345. Leading RNA Tertiary Interactions:  Structures, Energies, and Water Insertion of A-Minor and P-Interactions. A Quantum Chemical View

    Article • The Journal of Physical Chemistry B, August 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  346. Electron detachment of the hydrogen-bonded amino acid side-chain–guanine complexes

    Article • Chemical Physics Letters, July 2007, Elsevier

    Professor Jerzy Leszczynski

  347. QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES

    Article • Chemical Physics Letters, June 2007, Elsevier

    Professor Jerzy Leszczynski

  348. Systematic Effect of Benzo-Annelation on Oxo−Hydroxy Tautomerism of Heterocyclic Compounds. Experimental Matrix-Isolation and Theoretical Study

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  349. International conference and workshop: Modeling and Design of Molecular Materials (10–15 September 2006, Wrocław, Poland)

    Article • Journal of Molecular Modeling, May 2007, Springer Science + Business Media

    Professor Jerzy Leszczynski

  350. Findings on the Electron-Attachment-Induced Abasic Site in a DNA Double Helix

    Article • Angewandte Chemie, May 2007, Wiley

    Professor Jerzy Leszczynski, Professor Janusz Rak

  351. Findings on the Electron-Attachment-Induced Abasic Site in a DNA Double Helix

    Article • Angewandte Chemie, May 2007, Wiley

    Professor Jerzy Leszczynski, Professor Janusz Rak

  352. QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors

    Article • QSAR & Combinatorial Science, May 2007, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  353. Photochemical syn-anti Isomerization Reactions in N2-Hydroxyisocytosines-An Experimental Matrix Isolation and Theoretical Study¶

    Article • Photochemistry and Photobiology, May 2007, American Society for Photobiology

    Professor Jerzy Leszczynski

  354. Determination of Redox Potentials for the Watson−Crick Base Pairs, DNA Nucleosides, and Relevant Nucleoside Analogues

    Article • The Journal of Physical Chemistry B, May 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  355. Electronic Structure and Bonding of {Fe(PhNO2)}6 Complexes:  A Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  356. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

    Article • Computational Biology and Chemistry, April 2007, Elsevier

    Professor Jerzy Leszczynski

  357. Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions

    Article • Journal of Molecular Modeling, March 2007, Springer Science + Business Media

    Professor Jerzy Leszczynski

  358. Are Isolated Nucleic Acid Bases Really Planar? A Car−Parrinello Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, March 2007, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  359. Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  360. Oxime-Induced Reactivation of Sarin-Inhibited AChE:  A Theoretical Mechanisms Study

    Article • The Journal of Physical Chemistry B, March 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  361. Heterocyclic Analogues of Cyclohexene:  Theoretical Studies of the Molecular Structures and Ring-Inversion Processes

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  362. Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study

    Article • Chemical Physics Letters, February 2007, Elsevier

    Professor Jerzy Leszczynski

  363. On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers

    Article • Chemical Physics Letters, February 2007, Elsevier

    Professor Jerzy Leszczynski

  364. Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone−Iminoenol Systems

    Article • The Journal of Organic Chemistry, February 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  365. Preface

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Jerzy Leszczynski

  366. Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+)

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Jerzy Leszczynski

  367. Stone–Wales defects with two different orientations in (5,5) single-walled carbon nanotubes: A theoretical study

    Article • Chemical Physics Letters, January 2007, Elsevier

    Professor Jerzy Leszczynski

  368. Solvation of H 3 O + by Phenol:  Hydrogen Bonding vs π Complexation

    Article • The Journal of Physical Chemistry A, January 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  369. Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes

    Article • January 2007, Elsevier

    Professor Jerzy Leszczynski

  370. A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes

    Article • January 2007, Springer Science + Business Media

    Professor Jerzy Leszczynski

  371. Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: A theoretical study

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Jerzy Leszczynski

  372. Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: Relationship between phototoxicity and excited state properties

    Article • Environmental Toxicology, January 2007, Wiley

    Professor Jerzy Leszczynski

  373. The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Jerzy Leszczynski

  374. Can H…σ, π…H+…σ and σ…H+…σ interactions be classified as H-bonded?

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Jerzy Leszczynski

  375. A new approach to the characterization of nanomaterials: Predicting Young’s modulus by correlation weighting of nanomaterials codes

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Jerzy Leszczynski

  376. The Nature of Variations of Ammonia Proton Affinity in an Argon Environment

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  377. Theoretical Studies of Symmetric Five-Membered Heterocycle Derivatives of Carbazole and Fluorene:  Precursors of Conducting Polymers

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  378. Modelling interactions between Loop1 of Fasciculin2 (Fas2) and Torpedo californica acetylcholinesterase (TcAChE)

    Article • Chemical Physics Letters, November 2006, Elsevier

    Professor Jerzy Leszczynski

  379. Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl−SnCl 2 System

    Article • The Journal of Physical Chemistry A, November 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  380. Guanine

    Article • October 2006, Taylor & Francis

    Professor Jerzy Leszczynski

  381. Mechanism of Action of Anticancer Titanocene Derivatives:  An Insight from Quantum Chemical Calculations

    Article • The Journal of Physical Chemistry B, October 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  382. A theoretical study of hydration of 4-thiouracil in the electronic singlet excited state

    Article • Journal of Molecular Structure THEOCHEM, October 2006, Elsevier

    Professor Jerzy Leszczynski

  383. A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2

    Article • Journal of Biomolecular Structure and Dynamics, October 2006, Taylor & Francis

    Professor Jerzy Leszczynski

  384. A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures

    Article • Chemical Physics Letters, September 2006, Elsevier

    Professor Jerzy Leszczynski

  385. Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings

    Article • Chemical Physics Letters, September 2006, Elsevier

    Professor Jerzy Leszczynski

  386. Near-UV Resonant Two-Photon Ionization Spectroscopy of Gas Phase Guanine:  Evidence for the Observation of Three Rare Tautomers

    Article • The Journal of Physical Chemistry A, September 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  387. Properties of the Halogen−Hydride Interaction:  An ab Initio and “Atoms in Molecules” Analysis

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  388. Attractive halogen–halogen interactions: F3CCl⋯FH and F3CCl⋯FCH3 dimers

    Article • Chemical Physics, August 2006, Elsevier

    Professor Jerzy Leszczynski

  389. Comprehensive Study of the Effects of Methylation on Tautomeric Equilibria of Nucleic Acid Bases

    Article • The Journal of Physical Chemistry B, August 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  390. Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:4′,5′-e]pyrazine the main products of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) alkaline hydrolysis? A DFT study of vibrational spectra

    Article • Journal of Molecular Structure, August 2006, Elsevier

    Professor Jerzy Leszczynski

  391. Toward a Reversible Isolation of a C 20 Fullerene Inside a Tetraureacalix[4]arene Dimer. A Theoretical Study

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  392. Theoretical study of the regioselectivity of the cycloaddition reaction between cyclopentadiene and methyleneketene

    Article • Tetrahedron, July 2006, Elsevier

    Professor Jerzy Leszczynski

  393. A density functional theory study of vibrational infrared spectra of N-methyl-P tautomers

    Article • Journal of Molecular Structure, July 2006, Elsevier

    Professor Jerzy Leszczynski

  394. Molecular Basis of the Recognition Process:  Hydrogen-Bonding Patterns in the Guanine Primary Recognition Site of Ribonuclease T1

    Article • The Journal of Physical Chemistry B, July 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  395. Probing the Acetylcholinesterase Inhibition of Sarin:  A Comparative Interaction Study of the Inhibitor and Acetylcholine with a Model Enzyme Cavity

    Article • The Journal of Physical Chemistry B, July 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  396. Electron Attachment-Induced DNA Single Strand Breaks:  C 3 ‘ −O 3 ‘ σ-Bond Breaking of Pyrimidine Nucleotides Predominates

    Article • Journal of the American Chemical Society, July 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  397. Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity

    Article • Journal of Molecular Structure, June 2006, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  398. Computational Chemistry: Reviews of Current Trends

    Article • June 2006

    Professor Jerzy Leszczynski

  399. Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment

    Article • June 2006, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  400. Influence of Microhydration on the Ionization Energy Thresholds of Thymine:  Comparisons of Theoretical Calculations with Experimental Values

    Article • The Journal of Physical Chemistry A, June 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  401. International workshop on “Modeling interaction in biomolecules II,” held in Prague from September 5–9, 2005

    Article • Journal of Molecular Modeling, May 2006, Springer Science + Business Media

    Professor Jerzy Leszczynski

  402. Structure-toxicity relationships of nitroaromatic compounds

    Article • Molecular Diversity, May 2006, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  403. Hydride bonding – Ab initio studies of BeH2…Li+, BeH2…Na+ and BeH2…Mg2+ model systems

    Article • Chemical Physics Letters, May 2006, Elsevier

    Professor Jerzy Leszczynski

  404. Cooperativity in Hydrogen-Bonded Interactions:  Ab Initio and “Atoms in Molecules” Analyses

    Article • The Journal of Physical Chemistry A, May 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  405. Physical Nature of Ethidium and Proflavine Interactions with Nucleic Acid Bases in the Intercalation Plane

    Article • The Journal of Physical Chemistry B, May 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  406. Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

    Article • Chemical Physics Letters, May 2006, Elsevier

    Professor Jerzy Leszczynski

  407. Theoretical Study of Interaction of Urate with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ Metal Cations

    Article • The Journal of Physical Chemistry A, May 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  408. Mass Spectrometric and Quantum Chemical Studies of the Thermodynamics and Bonding of Neutral and Ionized LnCl, LnCl 2 , and LnCl 3 Species (Ln = Ce, Lu)

    Article • Inorganic Chemistry, May 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  409. Phosphonylation Mechanisms of Sarin and Acetylcholinesterase:  A Model DFT Study

    Article • The Journal of Physical Chemistry B, April 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  410. Quantitative Classification of Covalent and Noncovalent H-Bonds

    Article • The Journal of Physical Chemistry B, April 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  411. The Possible Covalent Nature of N−H···O Hydrogen Bonds in Formamide Dimer and Related Systems:  An Ab Initio Study

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  412. On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Professor Jerzy Leszczynski

  413. Heteronuclear Intermolecular Resonance-Assisted Hydrogen Bonds. The Structure of Pyrrole-2-Carboxamide (PyCa)

    Article • The Journal of Physical Chemistry B, March 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  414. Intramolecular Hydrogen Bonds in Canonical 2‘-Deoxyribonucleotides:  An Atoms in Molecules Study

    Article • The Journal of Physical Chemistry B, February 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  415. First-order interaction energies and the basis set truncation effects

    Article • Molecular Physics, February 2006, Taylor & Francis

    Professor Jerzy Leszczynski

  416. Nonlinear optical properties of highly conjugated push–pull porphyrin aggregates: Role of intermolecular interaction

    Article • Chemical Physics Letters, February 2006, Elsevier

    Professor Jerzy Leszczynski

  417. Physical Nature of Interactions within the Active Site of Cytosine-5-methyltransferase

    Article • The Journal of Physical Chemistry A, February 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  418. Computational Chemistry: Reviews of Current Trends

    Article • January 2006

    Professor Jerzy Leszczynski

  419. Non-Linear Optical Properties of Matter

    Article • January 2006, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr. Sergey P. Polyutov

  420. Preface

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  421. Conformational studies on parathion

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  422. Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  423. Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  424. Ab initio study of the structural properties of ascorbic acid (vitamin C)

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  425. Ab initio insight on the interaction of ascorbate with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  426. Interactions in Polymorphic Crystals of m -Nitrophenol as Studied by Variable-Temperature X-ray Diffraction and Quantum Chemical Calculations

    Article • Crystal Growth & Design, January 2006, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  427. Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  428. Local minima conformations of the Sc3N @C80 endohedral complex: Ab initio quantum chemical study and suggestions for experimental verification

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Jerzy Leszczynski

  429. Thermodynamic properties of germanium/carbon microclusters

    Article • The Journal of Chemical Physics, December 2005, American Institute of Physics

    Professor Jerzy Leszczynski

  430. A Quantitative Structure‐Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids

    Article • QSAR & Combinatorial Science, November 2005, Wiley

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  431. Rare Tautomer Hypothesis Supported by Theoretical Studies:  Ab Initio Investigations of Prototropic Tautomerism in the N -Methyl-P Base

    Article • The Journal of Physical Chemistry A, November 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  432. Remarkable effect of base pairing on the geometry of guanine under electronic excitation: A theoretical investigation

    Article • Chemical Physics Letters, October 2005, Elsevier

    Professor Jerzy Leszczynski

  433. Competitive Diels−Alder Reactions:  Cyclopentadiene and Phospholes with Butadiene

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  434. The Influence of Microhydration on the Ionization Energy Thresholds of Uracil and Thymine

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  435. Sugar Edge/Sugar Edge Base Pairs in RNA:  Stabilities and Structures from Quantum Chemical Calculations

    Article • The Journal of Physical Chemistry B, October 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  436. Identification of the stereoisomers of tetrahydroindene diepoxide by the 1H and 13C NMR characteristics: A combined experimental and theoretical study

    Article • Journal of Molecular Structure THEOCHEM, October 2005, Elsevier

    Professor Jerzy Leszczynski

  437. Excited State Proton Transfer in Guanine in the Gas Phase and in Water Solution:  A Theoretical Study

    Article • The Journal of Physical Chemistry A, September 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  438. Effect of Hydration on the Lowest Singlet ππ* Excited-State Geometry of Guanine:  A Theoretical Study

    Article • The Journal of Physical Chemistry B, September 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  439. How Short Can the H×××H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions.

    Article • ChemInform, August 2005, Wiley

    Professor Jerzy Leszczynski

  440. The chemistry of lithium-modified carbonium cations

    Article • Molecular Physics, August 2005, Taylor & Francis

    Professor Jerzy Leszczynski

  441. Two-Photon Absorption and First Nonlinear Optical Properties of Ionic Octupolar Molecules:  Structure−Function Relationships and Solvent Effects

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  442. Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye

    Article • Journal of Molecular Modeling, July 2005, Springer Science + Business Media

    Professor Jerzy Leszczynski

  443. Thermodynamics and Kinetics of Intramolecular Proton Transfer in Guanine. Post Hartree−Fock Study

    Article • The Journal of Physical Chemistry B, July 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  444. Hydrogen-Bonding Interactions in the Binding of Loop 1 of Fasciculin 2 to Torpedo californica Acetylcholinesterase:  A Density Functional Theory Study

    Article • The Journal of Physical Chemistry B, July 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  445. Dimers of Formic Acid, Acetic Acid, Formamide and Pyrrole-2-carboxylic Acid:  an Ab Initio Study

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  446. Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs

    Article • Journal of Molecular Structure, June 2005, Elsevier

    Professor Jerzy Leszczynski

  447. Theoretical model of the aqua-copper [Cu(H2O)5]+cation interactions with guanine

    Article • Journal of Molecular Modeling, June 2005, Springer Science + Business Media

    Professor Jerzy Leszczynski

  448. Principles of RNA Base Pairing:  Structures and Energies of the Trans Watson−Crick/Sugar Edge Base Pairs

    Article • The Journal of Physical Chemistry B, June 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  449. Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding

    Article • Structural Chemistry, June 2005, Springer Science + Business Media

    Professor Jerzy Leszczynski

  450. The Dimerization of SnCl2(g): Mass Spectrometric and Theoretical Studies.

    Article • ChemInform, May 2005, Wiley

    Professor Jerzy Leszczynski

  451. Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study

    Article • Journal of Molecular Modeling, May 2005, Springer Science + Business Media

    Professor Jerzy Leszczynski

  452. Computational Chemistry: Reviews of Current Trends

    Article • May 2005

    Professor Jerzy Leszczynski

  453. Is a Dihydrogen Bond a Unique Phenomenon?

    Article • May 2005, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  454. How Short Can the H···H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  455. Electron density distribution in stacked benzene dimers: A new approach towards the estimation of stacking interaction energies

    Article • The Journal of Chemical Physics, April 2005, American Institute of Physics

    Oleg Shishkin, Professor Jerzy Leszczynski

  456. Non-Watson−Crick Base Pairing in RNA. Quantum Chemical Analysis of the cis Watson−Crick/Sugar Edge Base Pair Family

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  457. The Mechanism of Unimolecular Decomposition of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A Computational DFT Study

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  458. Charges of Phosphate Groups. A Role in Stabilization of 2′-deoxyribonucleotides. A DFT Investigation

    Article • Journal of Biomolecular Structure and Dynamics, February 2005, Taylor & Francis

    Oleg Shishkin, Professor Jerzy Leszczynski

  459. Origins of the Activity of PAL and LAP Enzyme Inhibitors:  Toward Ab Initio Binding Affinity Prediction

    Article • Journal of the American Chemical Society, February 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  460. The Nature of Interactions in the Ionic Crystal of 3-Pentenenitrile, 2-Nitro-5-oxo, Ion(−1), Sodium

    Article • The Journal of Physical Chemistry B, February 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  461. Computational Chemistry: Reviews of Current Trends

    Article • January 2005

    Professor Jerzy Leszczynski

  462. Preface

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Jerzy Leszczynski

  463. Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Jerzy Leszczynski

  464. Comprehensive Global Energy Minimum Modeling of the Sarin−Serine Adduct

    Article • The Journal of Physical Chemistry B, January 2005, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  465. Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT andab initio computational study of thermodynamic and kinetic parameters

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Professor Jerzy Leszczynski

  466. Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb]

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Jerzy Leszczynski

  467. Properties of the C−H···H Dihydrogen Bond:  An ab Initio and Topological Analysis

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  468. First hyperpolarizabilities of ionic octupolar molecules: structure–function relationships and solvent effects

    Article • Chemical Physics Letters, November 2004, Elsevier

    Professor Jerzy Leszczynski

  469. Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:  Time-Dependent Density Functional Theory (TD-DFT) Study

    Article • The Journal of Physical Chemistry A, November 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  470. Conformational Analysis of Canonical 2-Deoxyribonucleotides. 2. Purine Nucleotides

    Article • Journal of Biomolecular Structure and Dynamics, October 2004, Taylor & Francis

    Oleg Shishkin, Professor Jerzy Leszczynski

  471. Size-Nonextensive Contributions in Singles-Only CI

    Article • Structural Chemistry, October 2004, Springer Science + Business Media

    Professor Jerzy Leszczynski

  472. Sarin and Soman: Structure and Properties

    Article • Structural Chemistry, October 2004, Springer Science + Business Media

    Professor Jerzy Leszczynski

  473. The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal

    Article • Structural Chemistry, October 2004, Springer Science + Business Media

    Professor Jerzy Leszczynski

  474. The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex

    Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

    Professor Jerzy Leszczynski

  475. Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans:  Substituent and Solvent Effects

    Article • The Journal of Physical Chemistry B, October 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  476. Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate:  Optical Spectroscopy and Quantum Mechanical Calculations

    Article • The Journal of Physical Chemistry A, October 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  477. H−Bonding Patterns in the Platinated Guanine−Cytosine Base Pair and Guanine−Cytosine−Guanine−Cytosine Base Tetrad:  an Electron Density Deformation Analysis and AIM Study

    Article • Journal of the American Chemical Society, October 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  478. Multiconfigurational Self-Consistent Field Study of the Excited State Properties of 4-Thiouracil in the Gas Phase

    Article • The Journal of Physical Chemistry A, September 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  479. Double-Proton Transfer in Adenine−Thymine and Guanine−Cytosine Base Pairs. A Post-Hartree−Fock ab Initio Study

    Article • Journal of the American Chemical Society, August 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  480. The Li + CationThe Descendant of H + or an Ancestor of Na + ? The Properties of Li + Ar n ( n = 1−6) Clusters

    Article • The Journal of Physical Chemistry A, August 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  481. Erratum to: “Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule” [Chaos, Solitons and Fractals 17 (5) (2003) 981–984]

    Article • Chaos Solitons & Fractals, July 2004, Elsevier

    Professor Jerzy Leszczynski

  482. Hydrogen Bonding in 5-Bromouracil-Adenine-5-Bromouracil-Adenine (T + AT + A) Tetrads

    Article • The Journal of Physical Chemistry B, July 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  483. H⋯σ interactions – an ab initio and `atoms in molecules' study

    Article • Chemical Physics Letters, July 2004, Elsevier

    Professor Jerzy Leszczynski

  484. Nature of X−H +δ ··· -δ H−Y Dihydrogen Bonds and X−H···σ Interactions

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  485. Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández

  486. Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-Electron Delocalization of Its Dimers−DFT and MP2 Calculations

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  487. A Theoretical Study of the Ring-Opening of Metallacyclobutene Derived from the Addition of Acetylene to Molybdenum Alkylidenes

    Article • Organometallics, June 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  488. Cooperative Effects:  Stabilization of the Isoguanine Trimer

    Article • The Journal of Physical Chemistry B, June 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  489. The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1–8) clusters

    Article • Chemical Physics Letters, June 2004, Elsevier

    Professor Jerzy Leszczynski

  490. A New Approach for Calculations of the Second-Order Magnetic Properties:  Magnetic Susceptibility

    Article • The Journal of Physical Chemistry A, June 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  491. Visualization of the Differential Transition State Stabilization within the Active Site Environment

    Article • International Journal of Molecular Sciences, May 2004, MDPI AG

    Professor Jerzy Leszczynski

  492. Preface

    Article • International Journal of Molecular Sciences, May 2004, MDPI AG

    Professor Jerzy Leszczynski

  493. Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide:  A Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  494. Out-of-plane deformability of aromatic systems in naphthalene, anthracene and phenanthrene

    Article • Journal of Molecular Structure, May 2004, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  495. Monomer basis-set truncation effects in calculations of interaction energies: A model study

    Article • The Journal of Chemical Physics, May 2004, American Institute of Physics

    Professor Jerzy Leszczynski

  496. Nonplanarity at Tri-Coordinated Aluminum and Gallium: Cyclic Structures for X3Hnm (X: B, Al, Ga)

    Article • ChemInform, April 2004, Wiley

    Professor Jerzy Leszczynski

  497. Is a π···H + ···π Complex Hydrogen Bonded?

    Article • The Journal of Physical Chemistry A, March 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  498. Strong dihydrogen bonds – ab initio and atoms in molecules study

    Article • Chemical Physics Letters, March 2004, Elsevier

    Professor Jerzy Leszczynski

  499. Quantum Chemical Studies of Neutral and Ionized DyX, DyX2, and DyX3 Species (X = F, Cl, Br, I) and the Implications for the Mass Spectra of Gaseous DyX3

    Article • European Journal of Inorganic Chemistry, March 2004, Wiley

    Professor Jerzy Leszczynski

  500. Microsolvation of N2H+: The nature of interactions in N2H+–(H2)n (n=1–14) complexes

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Professor Jerzy Leszczynski

  501. Principles of magnetodynamic chemotherapy

    Article • Medical Hypotheses, March 2004, Elsevier

    Professor Jerzy Leszczynski

  502. Intermolecular interactions in solution: Elucidating the influence of the solvent

    Article • The Journal of Chemical Physics, February 2004, American Institute of Physics

    Professor Jerzy Leszczynski

  503. Conformational Analysis of Canonical 2-Deoxyribonucleotides. 1. Pyrimidine Nucleotides

    Article • Journal of Biomolecular Structure and Dynamics, February 2004, Taylor & Francis

    Oleg Shishkin, Professor Jerzy Leszczynski

  504. Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: An ab initio study

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Professor Jerzy Leszczynski

  505. The influence of a sugar-phosphate backbone on the cisplatin-bridged BpB? models of DNA purine bases. Quantum chemical calculations of Pt(ii) bonding characteristics

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  506. Preface

    Article • January 2004, Elsevier

    Professor Jerzy Leszczynski

  507. Preface

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  508. TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach

    Article • Journal of Computational Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  509. Clusters, the intermediate state of matter

    Article • January 2004, Elsevier

    Professor Jerzy Leszczynski

  510. Computer simulation of fullerenes and fullerites

    Article • January 2004, Elsevier

    Professor Jerzy Leszczynski

  511. Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety ofab initio, DFT, and semiempirical methods

    Article • Journal of Computational Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  512. Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  513. A theoretical study of the structure and properties of uric acid: A potent antioxidant

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  514. Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans

    Article • Collection of Czechoslovak Chemical Communications, January 2004, Institute of Organic Chemistry & Biochemistry

    Professor Jerzy Leszczynski

  515. Modeling of the molecular structure and catalytic activity of the new fullerene-based catalyst (?2-c60)pd(PPh3)2: An application in the reaction of selective hydrogenation of acetylenic alcohols

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor Jerzy Leszczynski

  516. Computational Chemistry: Reviews of Current Trends

    Article • December 2003

    Professor Jerzy Leszczynski

  517. FRONT MATTER

    Article • December 2003, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  518. BACK MATTER

    Article • December 2003, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  519. Excited States of Nucleic Acid Bases

    Article • December 2003, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  520. Nonplanarity at Tri-coordinated Aluminum and Gallium:  Cyclic Structures for X 3 H n m (X = B, Al, Ga)

    Article • Journal of the American Chemical Society, December 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Eluvathingal Jemmis

  521. DFT study of the reaction proceeding in the cytidine deaminase

    Article • Chemical Physics Letters, November 2003, Elsevier

    Professor Hansong Cheng, Professor Jerzy Leszczynski

  522. Isoguanine:  From Base Pair to Tetrad

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  523. Interaction energies in stacked DNA bases? How important are electrostatics?

    Article • Chemical Physics Letters, November 2003, Elsevier

    Professor Jerzy Leszczynski

  524. How Strong Can the Bend Be on a DNA Helix from Cisplatin? DFT and MP2 Quantum Chemical Calculations of Cisplatin-Bridged DNA Purine Bases

    Article • Inorganic Chemistry, November 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  525. Preface: Computational Chemistry

    Article • Structural Chemistry, October 2003, Springer Science + Business Media

    Professor Jerzy Leszczynski

  526. Model Calculations of Radiation-Induced Damage in Thymine Derivatives

    Article • Structural Chemistry, October 2003, Springer Science + Business Media

    Professor Jerzy Leszczynski

  527. Reply to Comment on “Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies”

    Article • The Journal of Physical Chemistry A, October 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  528. A DFT and MP2 Study on the Molecular Structure and Vibrational Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds

    Article • Structural Chemistry, October 2003, Springer Science + Business Media

    Professor Jerzy Leszczynski

  529. Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Professor Jerzy Leszczynski

  530. TheoreticalAb InitioStudy of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair

    Article • Journal of Biomolecular Structure and Dynamics, October 2003, Taylor & Francis

    Professor Jerzy Leszczynski

  531. Network visualization system for computational chemistry

    Article • Journal of Computational Chemistry, August 2003, Wiley

    Professor Jerzy Leszczynski

  532. Covalent Chemistry and Conformational Dynamics of Topologically Chiral Amide-Based Molecular Knots

    Article • Chemistry - A European Journal, August 2003, Wiley

    Professor Jerzy Leszczynski

  533. Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule

    Article • Chaos Solitons & Fractals, August 2003, Elsevier

    Professor Jerzy Leszczynski

  534. Theoretical Study of Binding of Hydrated Zn(II) and Mg(II) Cations to 5‘-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA

    Article • The Journal of Physical Chemistry B, August 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  535. Unique Tertiary and Neighbor Interactions Determine Conservation Patterns of Cis Watson–Crick A/G Base-pairs

    Article • Journal of Molecular Biology, July 2003, Elsevier

    Professor Jerzy Leszczynski

  536. Isoguanine Complexes:  Quintet versus Tetrad

    Article • The Journal of Physical Chemistry B, July 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  537. Controlling structure and activity of DNA: Metal cations

    Article • Journal of Inorganic Biochemistry, July 2003, Elsevier

    Professor Jerzy Leszczynski

  538. Electronic Spectra, Excited-State Geometries, and Molecular Electrostatic Potentials of Hypoxanthine:  A Theoretical Investigation †

    Article • The Journal of Physical Chemistry A, July 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  539. Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations

    Article • International Journal of Molecular Sciences, June 2003, MDPI AG

    Professor Jerzy Leszczynski

  540. Theoreticalab InitioStudy of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair

    Article • Journal of Biomolecular Structure and Dynamics, June 2003, Taylor & Francis

    Professor Jerzy Leszczynski

  541. Molecular Structure and Properties of Protonated and Methylated Derivatives of Cytosine

    Article • Journal of Biomolecular Structure and Dynamics, June 2003, Taylor & Francis

    Professor Jerzy Leszczynski

  542. The Influence of N 7 Guanine Modifications on the Strength of Watson−Crick Base Pairing and Guanine N 1 Acidity:  Comparison of Gas-Phase and Condensed-Phase Trends

    Article • The Journal of Physical Chemistry B, June 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  543. Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods

    Article • Journal of Molecular Structure THEOCHEM, May 2003, Elsevier

    Professor Jerzy Leszczynski

  544. Molecular Structure and Hydrogen Bonding in Polyhydrated Complexes of Adenine:  A DFT Study

    Article • The Journal of Physical Chemistry B, February 2003, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski

  545. Ab Initio Studies of the Microsolvation of Ions

    Article • The Journal of Physical Chemistry A, February 2003, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  546. Computational Chemistry: Reviews of Current Trends

    Article • January 2003

    Professor Jerzy Leszczynski

  547. Preface

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Jerzy Leszczynski

  548. Electron transport throughout the DNA base pair

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Jerzy Leszczynski

  549. Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Jerzy Leszczynski

  550. C1?C2 bond cleavage in vinylidenecyclopropanes: Theoretical density functional theory study

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Jerzy Leszczynski

  551. Photochemical syn–anti Isomerization Reactions in N2-Hydroxyisocytosines—An Experimental Matrix Isolation and Theoretical Study¶

    Article • Photochemistry and Photobiology, January 2003, Wiley

    Professor Jerzy Leszczynski

  552. A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

    Article • Collection of Czechoslovak Chemical Communications, January 2003, Institute of Organic Chemistry & Biochemistry

    Professor Jerzy Leszczynski

  553. Nonempirical analysis of the catalytic activity of the molecular environment – optimal static and dynamic catalytic fields for double proton transfer in formamide–formamidine complex

    Article • Chemical Physics Letters, January 2003, Elsevier

    Professor Jerzy Leszczynski

  554. Double-Proton Transfer in the Formamidine−Formamide Dimer. Post-Hartree−Fock Gas-Phase and Aqueous Solution Study

    Article • The Journal of Physical Chemistry A, December 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  555. A Comprehensive Computational Study of N 2 H + −X (X = He, Ne, Ar, Kr, Xe, and H 2 ) Complexes

    Article • The Journal of Physical Chemistry A, December 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  556. Interaction of Water Molecules with Cytosine Tautomers:  An Excited-State Quantum Chemical Investigation

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  557. The Molecular Structures, Energetics, and Nature of Interactions in Ar n -N 2 H + ( n = 1−12) Complexes

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  558. Vibrational Raman and Raman Optical Activity Spectra of d -Lactic Acid, d -Lactate, and d -Glyceraldehyde:  Ab Initio Calculations

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  559. Pyrrole-2-carboxylic Acid and Its Dimers:  Molecular Structures and Vibrational Spectrum

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  560. Optimal methods for calculation of the amount of intermolecular electron transfer

    Article • The Journal of Chemical Physics, October 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  561. Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like pattern

    Article • The Journal of Chemical Physics, October 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  562. Structural non-rigidity of six-membered aromatic rings

    Article • Journal of Molecular Structure, October 2002, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  563. Is 2-oxabicyclobutane formed during the reaction of peroxyacids with cyclopropene? A high-level ab initio study

    Article • Tetrahedron, October 2002, Elsevier

    Professor Jerzy Leszczynski

  564. The interaction of the most stable guanine tautomers with water. The structure and properties of monohydratesElectronic supplementary information (ESI) available: Geometries of a guanine moiety in isolated molecules and monohydrates of the Gua9, Gua7 a...

    Article • Physical Chemistry Chemical Physics, September 2002, Royal Society of Chemistry

    Oleg Shishkin, Professor Jerzy Leszczynski

  565. A theoretical study of protonated argon clusters: ArnH+ (n=1–7)

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  566. Phototautomerism in Uracil:  A Quantum Chemical Investigation

    Article • The Journal of Physical Chemistry A, September 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  567. The mechanism of the radical-anion reduction of 2,4,6-trinitrotoluene: a theoretical insight

    Article • Journal of Molecular Structure THEOCHEM, September 2002, Elsevier

    Professor Jerzy Leszczynski

  568. Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A quantum chemical DFT study

    Article • Journal of Molecular Structure THEOCHEM, September 2002, Elsevier

    Professor Jerzy Leszczynski

  569. Preface

    Article • Journal of Molecular Structure THEOCHEM, September 2002, Elsevier

    Professor Jerzy Leszczynski

  570. Interactions of Water with Mono- and Diamino Derivatives ofN,N‘-Dimethyluracil

    Article • The Journal of Physical Chemistry A, August 2002, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski

  571. Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

    Article • International Journal of Molecular Sciences, July 2002, MDPI AG

    Professor Jerzy Leszczynski

  572. A new theoretical insight into the nature of intermolecular interactions in the molecular crystal of urea

    Article • The Journal of Chemical Physics, July 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  573. Computational Chemistry: Reviews of Current Trends

    Article • July 2002

    Professor Jerzy Leszczynski

  574. Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies

    Article • The Journal of Physical Chemistry A, July 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  575. A reinvestigation of the mechanism of epoxidation of alkenes by peroxy acids. A CASSCF and UQCISD study

    Article • Tetrahedron Letters, June 2002, Elsevier

    Professor Jerzy Leszczynski

  576. A Theoretical Study of Excited State Properties of Adenine−Thymine and Guanine−Cytosine Base Pairs

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  577. Acetone n-radical cation conformational preference and torsional barrier

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  578. Tautomeric Properties of Nucleic Acid Bases:Ab InitioStudy

    Article • April 2002, Wiley

    Professor Jerzy Leszczynski

  579. An Investigation of the 17 O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets

    Article • The Journal of Physical Chemistry A, April 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  580. Three-stage character of ring inversion in cyclohexene

    Article • Chemical Physics Letters, March 2002, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  581. UVA Light-Induced DNA Cleavage by Isomeric Methylbenz[ a ]anthracenes

    Article • Chemical Research in Toxicology, March 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  582. Erratum: “The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions” [J. Chem. Phys. 115, 5498 (2001)]

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Professor Jerzy Leszczynski

  583. Computational Chemistry: Reviews Of Current Trends

    Article • January 2002

    Professor Jerzy Leszczynski

  584. A novel motif of the cytosine tetrad: a theoretical study

    Article • Chemical Physics Letters, January 2002, Elsevier

    Professor Jerzy Leszczynski

  585. From Molecules to Supermolecules: A Theoretical Approach

    Article • January 2002, Springer Science + Business Media

    Professor Jerzy Leszczynski

  586. Potential energy surface and ro-vibrational energies of Ne+3in the ground electronic state

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Professor Jerzy Leszczynski

  587. cis-Diamminedichloropalladium and its interaction with guanine and guanine-cytosine base pair

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Professor Jerzy Leszczynski

  588. Origin of Na + /K + Selectivity of the Guanine Tetraplexes in Water:  The Theoretical Rationale

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  589. Imperfect Fullerene Molecules. An Ab Initio Study

    Article • January 2002, Springer Science + Business Media

    Professor Jerzy Leszczynski

  590. How Nucleobases Rotate When Bonded to a Metal Ion:  Detailed View from an Ab Initio Quantum Chemical Study of a Cytosine Complex of trans -a 2 Pt II

    Article • The Journal of Physical Chemistry B, December 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  591. I−H2O and its neutral precursors: Similarities and differences

    Article • The Journal of Chemical Physics, November 2001, American Institute of Physics

    Professor Jerzy Leszczynski

  592. A Theoretical Study of Thymine and Uracil Tetrads:  Structures, Properties, and Interactions with the Monovalent K + Cation

    Article • The Journal of Physical Chemistry A, November 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  593. Preface

    Article • Journal of Molecular Structure THEOCHEM, October 2001, Elsevier

    Professor Jerzy Leszczynski

  594. Shellvation of the ammonium cation by molecular hydrogen: a theoretical study

    Article • Chemical Physics Letters, October 2001, Elsevier

    Professor Jerzy Leszczynski

  595. Physical nature of environmental effects on intermolecular proton transfer in (O2NOH⋯NH3)(H2O)n and (ClH⋯NH3)(H2O)n (n=1–3) complexes

    Article • Chemical Physics, October 2001, Elsevier

    Professor Jerzy Leszczynski

  596. Mechanism of Dissolution of Neutral Silica Surfaces:  Including Effect of Self-Healing

    Article • The Journal of Physical Chemistry A, October 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  597. The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions

    Article • The Journal of Chemical Physics, September 2001, American Institute of Physics

    Professor Jerzy Leszczynski

  598. Effect of Metal Coordination on the Charge Distribution over the Cation Binding Sites of Zeolites. A Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry B, September 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  599. The influence of the detachment of electrons on the properties and the nature of interactions in X−H2O (X=Cl, Br) complexes

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor Jerzy Leszczynski

  600. Preface

    Article • Journal of Molecular Structure THEOCHEM, August 2001, Elsevier

    Professor Jerzy Leszczynski

  601. Computational Chemistry: Reviews of Current Trends

    Article • August 2001

    Professor Jerzy Leszczynski

  602. FRONT MATTER

    Article • August 2001, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  603. BACK MATTER

    Article • August 2001, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  604. An investigation of isomeric differences in hydrolytic rates of oxazolidines using computational methods

    Article • Journal of Molecular Structure THEOCHEM, August 2001, Elsevier

    Professor Jerzy Leszczynski

  605. A theoretical investigation of tautomeric equilibria and proton transfer in isolated and hydrated thiocytosine

    Article • Journal of Molecular Structure THEOCHEM, August 2001, Elsevier

    Professor Jerzy Leszczynski

  606. Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure

    Article • August 2001, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  607. Are the Properties of Shells Ligand Dependent? An ab Initio Study of Mixed H 3 + Ar n (H 2 ) m ( n + m = 6) Cations

    Article • The Journal of Physical Chemistry A, August 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  608. A Systematic ab Initio Study of the Hydration of Selected Palladium Square-Planar Complexes. A Comparison with Platinum Analogues

    Article • The Journal of Physical Chemistry A, August 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  609. The molecular structures and nature of interactions in CH3+Arn(n=1–8) complexes

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Professor Jerzy Leszczynski

  610. Protonation of Platinated Adenine Nucleobases. Gas Phase vs Condensed Phase Picture

    Article • Inorganic Chemistry, July 2001, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  611. Theoretical study of spiropentane, spiropentene and spiropentadiene

    Article • Tetrahedron, June 2001, Elsevier

    Professor Jerzy Leszczynski

  612. The influence of the molecular charge on potential energy curves for the proton transfer in electronic ground and excited states

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Professor Jerzy Leszczynski

  613. The molecular structure and electronic spectrum of the C@C60 endohedral complex: An ab initio study

    Article • Journal of Molecular Graphics and Modelling, April 2001, Elsevier

    Professor Jerzy Leszczynski

  614. The structure, stability, H-bonding pattern, and electrostatic potential of adenine tetrads

    Article • Chemical Physics Letters, March 2001, Elsevier

    Professor Jerzy Leszczynski

  615. New insight on the mechanism of 2-oxabicyclobutane fragmentation. A high-level ab initio study

    Article • Tetrahedron, February 2001, Elsevier

    Professor Jerzy Leszczynski

  616. Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2001, Elsevier

    Professor Jerzy Leszczynski

  617. The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  618. Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  619. Computational Chemistry: Reviews of Current Trends

    Article • January 2001

    Professor Jerzy Leszczynski

  620. Editorial: Computational studies on nucleic acid building blocks

    Article • Biopolymers, January 2001, Wiley

    Professor Jerzy Leszczynski

  621. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

    Article • Biopolymers, January 2001, Wiley

    Professor Jerzy Leszczynski

  622. Binding in clusters with closed-subshell atoms (alkaline-earth elements)

    Article • January 2001, Elsevier

    Professor Jerzy Leszczynski

  623. Molecular structure and vibrational Raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, December 2000, Elsevier

    Professor Jerzy Leszczynski

  624. Conformational flexibility of pyrimidine ring in adenine and related compounds

    Article • Chemical Physics Letters, November 2000, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  625. An ab Initio Post-Hartree−Fock Comparative Study of 5-Azacytosine and Cytosine and Their Dimers with Guanine

    Article • The Journal of Physical Chemistry A, November 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  626. Nature of binding in the alkaline–earth clusters: Be3, Mg3, and Ca3

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Professor Jerzy Leszczynski

  627. Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship

    Article • International Journal of Molecular Sciences, October 2000, MDPI AG

    Professor Jerzy Leszczynski

  628. A density functional theory study of vibrational coupling between ribose and base rings of nucleic acids with ribosyl guanosine as a model system

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Oleg Shishkin, Professor Jerzy Leszczynski

  629. Theoretical analysis of low-lying vibrational modes of free canonical 2-deoxyribonucleosides

    Article • Chemical Physics, October 2000, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun

  630. Computational Chemistry: Reviews of Current Trends

    Article • October 2000

    Professor Jerzy Leszczynski

  631. Aromatic DNA Base Stacking and H-Bonding

    Article • October 2000, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  632. Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An Ab Initio Approach

    Article • October 2000, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  633. The structure and properties of H3+Arn (n=1–9) cations

    Article • The Journal of Chemical Physics, September 2000, American Institute of Physics

    Professor Jerzy Leszczynski

  634. Preface

    Article • Journal of Molecular Structure THEOCHEM, September 2000, Elsevier

    Professor Jerzy Leszczynski

  635. Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree−Fock Study of the Energetics and Proton Affinities

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  636. Structures and Properties of the Planar G·C·G·C Tetrads:  Ab Initio HF and DFT Studies

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  637. The Shielding Constants and Scalar Couplings in N−H···OC and N−H···NC Hydrogen Bonded Systems:  An ab Initio MO Study

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  638. The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing

    Article • The Journal of Physical Chemistry B, August 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  639. Computational chemistry

    Article • Parallel Computing, July 2000, Elsevier

    Professor Jerzy Leszczynski

  640. High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

    Article • Parallel Computing, July 2000, Elsevier

    Professor Jerzy Leszczynski

  641. Properties and nature of interactions in Cl−(H2O)nn=1,6 clusters: a theoretical study

    Article • Chemical Physics Letters, July 2000, Elsevier

    Professor Jerzy Leszczynski

  642. A Remarkable Alteration in the Bonding Pattern:  An HF and DFT Study of the Interactions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad

    Article • The Journal of Physical Chemistry A, July 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  643. The structure and nature of interactions in carbonium ions, CH+3(H2)n (n=1–9): a theoretical study

    Article • Chemical Physics Letters, June 2000, Elsevier

    Professor Jerzy Leszczynski

  644. New phenomena revealed by quantum chemical studies – the shellvation of by H2 molecules

    Article • Chemical Physics, June 2000, Elsevier

    Professor Jerzy Leszczynski

  645. Cation—π and Amino-Acceptor Interactions Between Hydrated Metal Cations and DNA Bases. A Quantum-Chemical View

    Article • Journal of Biomolecular Structure and Dynamics, June 2000, Taylor & Francis

    Professor Jerzy Leszczynski

  646. Lattice Resistance to Hydrolysis of Si−O−Si Bonds of Silicate Minerals:  Ab Initio Calculations of a Single Water Attack onto the (001) and (111) β-Cristobalite Surfaces

    Article • The Journal of Physical Chemistry B, June 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  647. Does the Hydrated Cytosine Molecule Retain the Canonical Structure? A DFT Study

    Article • The Journal of Physical Chemistry B, May 2000, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski

  648. Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic molecules

    Article • The Journal of Chemical Physics, May 2000, American Institute of Physics

    Professor Jerzy Leszczynski

  649. EXPLOSIVE ADVANCES IN COMPUTATIONAL CHEMISTRY — APPLICATIONS OF PARALLEL COMPUTING IN BIOMEDICAL AND MATERIAL SCIENCE RESEARCH

    Article • May 2000, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  650. Theoretical Study of Proton Transfer in Hypoxanthine Tautomers:  Effects of Hydration

    Article • The Journal of Physical Chemistry A, April 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  651. Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

    Article • Molecular Physics, March 2000, Taylor & Francis

    Professor Jerzy Leszczynski

  652. Modeling of the Hydration Shell of Uracil and Thymine

    Article • International Journal of Molecular Sciences, March 2000, MDPI AG

    Oleg Shishkin, Professor Jerzy Leszczynski

  653. Structures and Properties of Mixed DNA Bases Tetrads:  Nonempirical ab Inito HF and DFT Studies

    Article • The Journal of Physical Chemistry A, March 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  654. Revealing the Role of Water in the Acid−Base Interaction between the Phosphate Groups of DNA and the Amino Acid Side Chains of Proteins:  A Density Functional Theory Study of Molecular Models

    Article • The Journal of Physical Chemistry B, March 2000, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  655. A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor Jerzy Leszczynski

  656. The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor Jerzy Leszczynski

  657. Computational Chemistry: Reviews of Current Trends

    Article • January 2000

    Professor Jerzy Leszczynski

  658. Message from the Editor-in-Chief

    Article • International Journal of Molecular Sciences, January 2000, MDPI AG

    Professor Jerzy Leszczynski

  659. Structural nonrigidity of nucleic acid bases. Post–Hartree–Fock ab initio study

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Jerzy Leszczynski

  660. Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Jerzy Leszczynski

  661. Aromatic Base Stacking in DNA: Fromab initioCalculations to Molecular Dynamics Simulations

    Article • Journal of Biomolecular Structure and Dynamics, January 2000, Taylor & Francis

    Professor Jerzy Leszczynski

  662. The structures, thermodynamics, and nature of interactions of silanium cations shellvated by molecular hydrogen, SiH3+(H2)n (n=1–11)

    Article • Chemical Physics Letters, December 1999, Elsevier

    Professor Jerzy Leszczynski

  663. cis-[Pt(NH3)2]2+ coordination to the N7 and O6 sites of a guanine–cytosine pair: disruption of the Watson–Crick H-bonding pattern

    Article • Chemical Physics Letters, December 1999, Elsevier

    Professor Jerzy Leszczynski

  664. Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases:  N6-Metalated Adenine and N4-Metalated Cytosine, Theoretical and Experimental Views

    Article • The Journal of Physical Chemistry A, December 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  665. Computational Chemistry: Reviews of Current Trends

    Article • November 1999

    Professor Jerzy Leszczynski

  666. FRONT MATTER

    Article • November 1999, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  667. BACK MATTER

    Article • November 1999, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  668. The Radical Transformation in Artemisinin:  A DFT Study

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  669. A theoretical study of the structures and energetics of O−Arn (n=1–6) clusters

    Article • Chemical Physics Letters, November 1999, Elsevier

    Professor Jerzy Leszczynski

  670. Structure and Nature of the Interaction of the CH 3 N 2 + Ion Shellvated by H 2 Molecules:  CH 3 N 2 + (H 2 ) n = 1-9

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  671. Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair

    Article • JBIC Journal of Biological Inorganic Chemistry, October 1999, Springer Science + Business Media

    Professor Jerzy Leszczynski

  672. Specific Solvation Effects on the Structures and Properties of Neutral and One-Electron Oxidized Formamidine−Formamide Complexes. A Theoretical ab Initio Study

    Article • The Journal of Physical Chemistry A, October 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  673. A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study

    Article • Chemical Physics Letters, September 1999, Elsevier

    Professor Jerzy Leszczynski

  674. Theoretical Study of Complexation of Phosphodiester Linkage with Alkali and Alkaline-Earth Cations

    Article • The Journal of Physical Chemistry B, September 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  675. Atomization Energies, Formation Enthalpies, Bond Dissociation Energies, and Adiabatic Electron Affinities of the PF n /PF n - Series, n = 1−6

    Article • The Journal of Physical Chemistry A, September 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  676. Adsorption of 1,3,5-Trinitrobenzene on the Siloxane Sites of Clay Minerals:  Ab Initio Calculations of Molecular Models

    Article • The Journal of Physical Chemistry B, August 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  677. Small-Ring GeminanesNew Hypothetical Molecules with Inverted Carbon Atoms

    Article • The Journal of Organic Chemistry, August 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  678. Interactions of Hydrated IIa and IIb Group Metal Cations with Thioguanine-Cytosine DNA Base Pair: Ab initio and Density Functional Theory Investigation of Polarization Effects, Differences Among Cations, and Flexibility of the Cation Hydration Shell

    Article • Journal of Biomolecular Structure and Dynamics, August 1999, Taylor & Francis

    Professor Jerzy Leszczynski

  679. Theoretical Quantum Chemical Study of Tautomerism and Proton Transfer in 6,8-Dithioguanine

    Article • The Journal of Physical Chemistry A, June 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  680. Py*Pu·Py Type Triplexes with Modified Bases:  Ab Initio SCF-MO Studies toward Improved DNA Recognition

    Article • The Journal of Physical Chemistry A, May 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  681. An Active Site Model and the Catalytic Activity Mechanism of the new Fullerene-Based Catalyst - (η2-C60)Pd(PPh3)2

    Article • Fullerene Science and Technology, May 1999, Taylor & Francis

    Professor Jerzy Leszczynski

  682. Investigations of Some Nucleic Acid Component Analogs

    Article • Nucleosides and Nucleotides, April 1999, Taylor & Francis

    Professor Jerzy Leszczynski

  683. A DFT Study of the Water-Assisted Intramolecular Proton Transfer in the Tautomers of Adenine

    Article • The Journal of Physical Chemistry A, April 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  684. Interaction of the Adenine−Thymine Watson−Crick and Adenine−Adenine Reverse-Hoogsteen DNA Base Pairs with Hydrated Group IIa (Mg 2+ , Ca 2+ , Sr 2+ , Ba 2+ ) and IIb (Zn 2+ , Cd 2+ , Hg 2+ ) Metal Cations:  Absence of the Base Pair Stabilization by Me...

    Article • The Journal of Physical Chemistry B, April 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  685. The contribution of ring conformational flexibility to the relative stability of isomeric cyclohexadienes

    Article • Chemical Physics Letters, March 1999, Elsevier

    Oleg Shishkin, Professor Jerzy Leszczynski

  686. Computational Chemistry: Reviews of Current Trends

    Article • March 1999

    Professor Jerzy Leszczynski

  687. FRONT MATTER

    Article • March 1999, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  688. BACK MATTER

    Article • March 1999, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  689. Adsorption of the Phosphate Groups on Silica Hydroxyls:  An ab Initio Study

    Article • The Journal of Physical Chemistry A, March 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  690. Chemistry of the Liquid State: Current Trends in Quantum-Chemical Modeling

    Article • March 1999, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  691. Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine

    Article • The Journal of Physical Chemistry A, February 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  692. Computational Chemistry: Reviews of Current Trends

    Article • January 1999

    Professor Jerzy Leszczynski

  693. Preface

    Article • January 1999, Elsevier

    Professor Jerzy Leszczynski

  694. Current Trends in Modeling Interactions of DNA Fragments with Polar Solvents

    Article • January 1999, Elsevier

    Professor Jerzy Leszczynski

  695. An ab initio study of the structures and properties of the XH42+ and XH62+ (X=C, Si, Ge) dications

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Jerzy Leszczynski

  696. Quantum chemical study of ground-state merocyanine 540 model compounds

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Jerzy Leszczynski

  697. From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Jerzy Leszczynski

  698. Phototautomeric Reaction, Tautomerism, and Infrared Spectra of 6-Thiopurine. Experimental Matrix Isolation and Quantum-Mechanical (Conventional ab Initio and Density-Functional Theory) Studies

    Article • The Journal of Physical Chemistry A, January 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  699. Possibility of the Existence of Non-Carbon Fullerenes:  Ab Initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species

    Article • The Journal of Physical Chemistry A, January 1999, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  700. Computational Approaches to the Studies of the Interactions of Nucleic Acid Bases

    Article • January 1999, Elsevier

    Professor Jerzy Leszczynski

  701. Oxygen-Bound Fluorine (O−F):  Ab Initio Investigations of the Hypofluorous Acid Dimer

    Article • The Journal of Physical Chemistry A, December 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  702. Reverse Watson−Crick Isocytosine−Cytosine and Guanine−Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water Cluster

    Article • The Journal of Physical Chemistry A, December 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  703. Specific Solvation Effects on Structures and Properties of Isocytosine−Cytosine Complexes:  A Theoretical ab Initio Study

    Article • The Journal of Physical Chemistry B, November 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  704. Initiation Reactions of Lipid Peroxidation: A Raman Spectroscopic and Quantum-Mechanical Study

    Article • Applied Spectroscopy, November 1998, SAGE Publications

    Professor Jerzy Leszczynski

  705. Post-Hartree–Fock study on biologically important di- and tripyrrolic compounds—precursors to the active site of phytochrome

    Article • Journal of Molecular Structure THEOCHEM, November 1998, Elsevier

    Professor Jerzy Leszczynski

  706. Stabilization of the Purine•Purine•Pyrimidine DNA Base Triplets by Divalent Metal Cations

    Article • Journal of Biomolecular Structure and Dynamics, August 1998, Taylor & Francis

    Professor Jerzy Leszczynski

  707. Tautomerism and Proton Transfer in 6-Selenoguanine:  A Post Hartree−Fock Level ab Initio SCF-MO Investigation

    Article • The Journal of Physical Chemistry A, July 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  708. The Specific Solvation Effects on the Structures and Properties of Adenine−Uracil Complexes:  A Theoretical ab Initio Study

    Article • The Journal of Physical Chemistry A, July 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  709. Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg 2+ , Ca 2+ , Sr 2+ , Ba 2+ ) and Group IIb (Zn 2+ , Cd 2+ , Hg 2+ ) Metal Cations

    Article • The Journal of Physical Chemistry A, July 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  710. Intramolecular Proton Transfer in Mono- and Dihydrated Tautomers of Guanine:  An ab Initio Post Hartree−Fock Study

    Article • Journal of the American Chemical Society, May 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  711. Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree–Fock and density functional theory study

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, May 1998, Elsevier

    Professor Jerzy Leszczynski

  712. Does the methyl group form a hydrogen bond? Ab initio post-Hartree–Fock study on ethane–hydrogen cyanide complex

    Article • Chemical Physics Letters, March 1998, Elsevier

    Professor Jerzy Leszczynski

  713. Prototropic Equilibria in 4-Thiouracil:  A Combined Spectroscopic and ab Initio SCF-MO Investigation

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  714. Ab InitioHF and Density Functional Theory Studies of C60@Si60

    Article • Fullerene Science and Technology, March 1998, Taylor & Francis

    Professor Jerzy Leszczynski, Eluvathingal Jemmis

  715. The Potential Energy Surface of Guanine Is Not Flat:  An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  716. Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone, and Their Structural Isomers

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  717. Preface

    Article • Journal of Molecular Structure THEOCHEM, February 1998, Elsevier

    Professor Jerzy Leszczynski

  718. Cyclic-AlO2 revisited

    Article • Journal of Molecular Structure THEOCHEM, February 1998, Elsevier

    Professor Jerzy Leszczynski

  719. A post-Hartree-Fock quantum chemical investigation of biuret planarity

    Article • Journal of Molecular Structure THEOCHEM, February 1998, Elsevier

    Professor Jerzy Leszczynski

  720. Theoretical ab initio and semiempirical studies on biologically important di- and oligopyrrolic compounds. Pyrromethenone and biliverdin

    Article • Journal of Molecular Structure THEOCHEM, February 1998, Elsevier

    Professor Jerzy Leszczynski

  721. Intramolecular proton transfer in monohydrated tautomers of cytosine: An ab initio post-Hartree-Fock study

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Jerzy Leszczynski

  722. Intramolecular proton transfer in monohydrated tautomers of cytosine: An ab initio post‐Hartree–Fock study

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Jerzy Leszczynski

  723. Searches on the potential energy hypersurfaces of GeCH2, GeSiH2, and Ge2H2

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Jerzy Leszczynski

  724. An ab initio study of the electronic structure and relative stability of the halogenated thiophosphorus compounds SPX (X = Cl, F, Br) and their isomers

    Article • Journal of Molecular Structure, December 1997, Elsevier

    Professor Jerzy Leszczynski

  725. Molecular structure and infrared spectra of furan, thiophene, selenophene and their 2,5-N and 3,4-N derivatives: density functional theory and conventional post-Hartree-Fock MP2 studies

    Article • Journal of Molecular Structure, December 1997, Elsevier

    Professor Jerzy Leszczynski

  726. Reactions of Pulsed-Laser-Evaporated Thallium Atoms with O 2 . Matrix Infrared Spectra of New TlO 2 Species. Trends in Group 13 Dioxides and Dioxide Anions

    Article • The Journal of Physical Chemistry A, November 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  727. Interaction of DNA Base Pairs with Various Metal Cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+):  Nonempirical ab Initi...

    Article • The Journal of Physical Chemistry B, November 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  728. Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde

    Article • Theoretical Chemistry Accounts, October 1997, Springer Science + Business Media

    Professor Jerzy Leszczynski

  729. Comment on “Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases”

    Article • The Journal of Physical Chemistry B, October 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  730. Tautomeric Rearrangements in Mono- and Dichalcogenide Analogs of Formic Acid, HC(X)YH (X, Y = O, S, Se, Te):  A Theoretical Study

    Article • The Journal of Physical Chemistry A, October 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Eluvathingal Jemmis

  731. Structures and energies of seleno derivatives of biuret.Ab Initio comparative studies of diselenobiuret, selenobiuret, and selenothiobiuret

    Article • Structural Chemistry, August 1997, Springer Science + Business Media

    Professor Jerzy Leszczynski

  732. Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

    Article • Molecular Physics, June 1997, Taylor & Francis

    Professor Jerzy Leszczynski

  733. Tautomerism of Thioguanine:  From Gas Phase to DNA

    Article • The Journal of Physical Chemistry A, June 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  734. Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

    Article • Molecular Physics, June 1997, Taylor & Francis

    Professor Jerzy Leszczynski

  735. Computational Chemistry: Reviews of Current Trends

    Article • May 1997

    Professor Jerzy Leszczynski

  736. FRONT MATTER

    Article • May 1997, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  737. BACK MATTER

    Article • May 1997, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  738. Molecular Structure of the GeH 2 ···OH 2 Complex

    Article • The Journal of Physical Chemistry A, May 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  739. Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment

    Article • May 1997, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  740. Theoretical ab Initio Study of CN 2 O 3 Structures:  Prediction of New High-Energy Molecules

    Article • The Journal of Physical Chemistry A, April 1997, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  741. The quest for a planar and pyramidal carbon atom Part 4: An unsuccessful search for pyramidal carbon atoms in hypothetical unsaturated conjugated paddlane

    Article • Journal of Molecular Structure THEOCHEM, March 1997, Elsevier

    Professor Jerzy Leszczynski

  742. Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6, and Ge2H6—experiment andtheory in harmony

    Article • Chemical Physics Letters, January 1997, Elsevier

    Peter Richard Schreiner, Professor Jerzy Leszczynski

  743. Ab initio prediction of the geometry and IR frequencies of the mono- and dihydrated complexes of the oxo-amino-tautomers of guanine

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Professor Jerzy Leszczynski

  744. Ab initio prediction of the geometry and IR frequencies of the mono‐ and dihydrated complexes of the oxo‐amino‐tautomers of guanine

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Professor Jerzy Leszczynski

  745. Density functional theory study on molecular structure and vibrational IR spectra of isocytosine

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Professor Jerzy Leszczynski

  746. Amino groups in nucleic acid bases, aniline, aminopyridines, and aminotriazine are nonplanar: Results of correlatedabinitioquantum chemical calculations and anharmonic analysis of the aniline inversion motion

    Article • The Journal of Chemical Physics, December 1996, American Institute of Physics

    Professor Jerzy Leszczynski

  747. Hartree-Fock and post-Hartree-Fock studies on cis-trans equilibrium of fluoroformyl hypofluorite FC(O)OF: reliability of predicted thermodynamic properties and molecular structures

    Article • Molecular Physics, December 1996, Taylor & Francis

    Professor Jerzy Leszczynski

  748. Introduction

    Article • Journal of Molecular Structure THEOCHEM, December 1996, Elsevier

    Professor Jerzy Leszczynski

  749. Trisilaallyl cation and related Si3H5+ structures. Departures from the corresponding carbon species

    Article • Journal of Molecular Structure THEOCHEM, December 1996, Elsevier

    Professor Jerzy Leszczynski

  750. 2,4-diselenouracil tautomers: structures, energies, and a comparison with uracil and 2,4-dithiouracil

    Article • Journal of Molecular Structure THEOCHEM, December 1996, Elsevier

    Professor Jerzy Leszczynski

  751. Hartree Fock and post Hartree Fock studies on cis trans equilibrium of fluoroformyl hypofluorite FC O OF reliability of predicted thermodynamic properties and molecular structures

    Article • Molecular Physics, December 1996, Taylor & Francis

    Professor Jerzy Leszczynski

  752. Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

    Article • Vibrational Spectroscopy, December 1996, Elsevier

    Professor Jerzy Leszczynski

  753. Theoretical ab initio and semiempirical studies of biologically important di- and oligopyrrolic compounds: pyrromethene and protonated pyrromethene

    Article • Journal of Molecular Structure THEOCHEM, December 1996, Elsevier

    Professor Jerzy Leszczynski

  754. Hydrogen Bonding and Stacking of DNA Bases: A Review of Quantum-chemicalab initioStudies

    Article • Journal of Biomolecular Structure and Dynamics, August 1996, Taylor & Francis

    Professor Jerzy Leszczynski

  755. Base stacking in cytosine dimer. A comparison of correlatedab initio calculations with three empirical potential models and density functional theory calculations

    Article • Journal of Computational Chemistry, May 1996, Wiley

    Professor Jerzy Leszczynski

  756. Nonplanar DNA Base Pairs

    Article • Journal of Biomolecular Structure and Dynamics, April 1996, Taylor & Francis

    Professor Jerzy Leszczynski

  757. Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory

    Article • Chemical Physics, April 1996, Elsevier

    Professor Jerzy Leszczynski

  758. FRONT MATTER

    Article • February 1996, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  759. BACK MATTER

    Article • February 1996, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  760. Base Stacking and Hydrogen Bonding in Protonated Cytosine Dimer: The Role of Molecular ion-dipole and Induction Interactions

    Article • Journal of Biomolecular Structure and Dynamics, February 1996, Taylor & Francis

    Professor Jerzy Leszczynski

  761. Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

    Article • Journal of Molecular Structure, February 1996, Elsevier

    Professor Jerzy Leszczynski

  762. Interactions of DNA Bases and the Structure of DNA: A Nonempirical Ab Initio Study with Inclusion of Electron Correlation

    Article • February 1996, World Scientific Pub Co Pte Lt

    Professor Jerzy Leszczynski

  763. Computational Chemistry: Reviews of Current Trends

    Article • February 1996

    Professor Jerzy Leszczynski

  764. Existence of Two Distinct Isomeric Forms of Me(OH)SiCH 2 . A Theoretical Confirmation

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  765. Molecular Structures of 10-Valence Electron Species. 4. Potential Energy Surfaces and Properties of HSiX + (X = O, S, Se)

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  766. IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine †

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  767. Post‐Hartree‐Fock and DFT level studies on the Cl2CO ... Cl2 complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies

    Article • International Journal of Quantum Chemistry, January 1996, Wiley

    Professor Jerzy Leszczynski

  768. Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs:  An Energetic Perspective

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  769. Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  770. Getting the Shape of Methyl Internal Rotation Potential Surfaces Right

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  771. Molecular Structure and Vibrational IR Spectra of Cytosine and Its Thio and Seleno Analogues by Density Functional Theory and Conventional ab Initio Calculations

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  772. Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine 15 N Isotopomers

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  773. Theoretical ab Initio Study of CN 2 O 2 Structures:  Prediction of Nitryl Cyanide as a High-Energy Molecule

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  774. Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  775. Theoretical Study of Cyclic Si5H5+ Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species?

    Article • The Journal of Physical Chemistry B, December 1995, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  776. Group 14 Analogs of the Cyclopropenium Ion: Do They Favor Classical Aromatic Structures?

    Article • Journal of the American Chemical Society, November 1995, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Eluvathingal Jemmis

  777. Molecular geometries of disilane, silylgermane and digermane. Is there a discrepancy between experiment and theory?

    Article • Chemical Physics Letters, October 1995, Elsevier

    Peter Richard Schreiner, Professor Jerzy Leszczynski

  778. The Quest for a Planar and Pyramidal Carbon Atom. 3. Can a Tetrahedrally Coordinated Carbon Form a Nearly Linear C-C-C Bond Angle?

    Article • The Journal of Organic Chemistry, October 1995, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  779. Molecular structure and vibrational IR spectrum of ketene. Comparison of conventional ab initio post-Hartree—Fock and density functional theory calculations

    Article • Journal of Molecular Structure THEOCHEM, October 1995, Elsevier

    Professor Jerzy Leszczynski

  780. Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities

    Article • The Journal of Physical Chemistry B, September 1995, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  781. Foreword

    Article • Structural Chemistry, August 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  782. Ab initio studies of methylenecarbene and isoelectronic species

    Article • Structural Chemistry, August 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  783. Tautomerism of xanthine: The second-order MØller-Plesset study

    Article • Structural Chemistry, August 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  784. Ab initio predictions of the molecular structures and harmonic vibrational frequencies of Ga2O2 isomers

    Article • Structural Chemistry, August 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  785. Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF

    Article • Structural Chemistry, August 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  786. Partitioned energetics for propene internal rotation

    Article • The Journal of Chemical Physics, July 1995, American Institute of Physics

    Professor Jerzy Leszczynski

  787. Theoretical Investigation of the Molecular Structure of the πκ DNA Base Pair

    Article • Journal of Biomolecular Structure and Dynamics, April 1995, Taylor & Francis

    Professor Jerzy Leszczynski

  788. On the intermolecular vibrational modes of the guanine⋯cytosine, adenine⋯thymine and formamide⋯formamide H-bonded dimers

    Article • Journal of Molecular Structure, April 1995, Elsevier

    Professor Jerzy Leszczynski

  789. Ab initio study of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents

    Article • Molecular Physics, February 1995, Taylor & Francis

    Professor Jerzy Leszczynski

  790. Energetic Consequences of the Multidimensional Nature of Internal Rotation in Acetaldehyde

    Article • Journal of the American Chemical Society, February 1995, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  791. Theoretical Quantum-Mechanical Study on the Soot Formation Process

    Article • January 1995, Springer Science + Business Media

    Professor Jerzy Leszczynski

  792. Theoretical probation of FClCO⋯Cl2 molecular complex

    Article • Chemical Physics Letters, December 1994, Elsevier

    Professor Jerzy Leszczynski

  793. Hartree-Fock and Post-Hartree-Fock Study on Molecular Structures and IR Spectra of HGaX and HXGa (X = O, S, and Se) Systems

    Article • The Journal of Physical Chemistry B, December 1994, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  794. Structures and Properties of GeH5+ Ions As Revealed by Post-Hartree-Fock Calculations

    Article • The Journal of Physical Chemistry B, October 1994, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  795. Guanine, 6-thioguanine and 6-selenoguanine: ab initio HF/DZP and MP2/DZP comparative studies

    Article • Journal of Molecular Structure THEOCHEM, July 1994, Elsevier

    Professor Jerzy Leszczynski

  796. Guanine, 6-thioguanine and 6-selenoguanine: ab initio HF/DZP and MP2/DZP comparative studies

    Article • Journal of Molecular Structure, July 1994, Elsevier

    Professor Jerzy Leszczynski

  797. Tautomerism N(9)H .dblharw. N(7)H of Purine, Adenine, and 2-Chloroadenine: Combined Experimental IR Matrix Isolation and Ab Initio Quantum Mechanical Studies

    Article • The Journal of Physical Chemistry B, March 1994, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  798. Sign of V6 term in internal rotation potential of acetaldehyde. Theory and experiment in harmony

    Article • The Journal of Chemical Physics, January 1994, American Institute of Physics

    Professor Jerzy Leszczynski

  799. Molecular structure and vibrational infrared spectra of formaldehyde, selenoformaldehyde and their dihalogenoderivatives byab initiopost-Hartree-Fock calculation

    Article • Molecular Physics, January 1994, Taylor & Francis

    Professor Jerzy Leszczynski

  800. Methyl torsion in propene initiates ethylenic hydrogen wagging and twisting

    Article • Journal of the American Chemical Society, December 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  801. Theoretical evaluation of nonclassical nucleic acid bases. 3. Structures and properties of Wye tautomers

    Article • The Journal of Physical Chemistry B, November 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  802. Molecular structures and vibrational IR spectra of germanium chalcogenides (GeX and XGeY) species (X, Y = O, S, Se) by ab initio Hartree-Fock and post-Hartree-Fock study

    Article • The Journal of Physical Chemistry B, November 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  803. Importance of polarization and correlation effects in ab initio prediction of the acetaldehyde methyl torsional barrier

    Article • The Journal of Chemical Physics, September 1993, American Institute of Physics

    Professor Jerzy Leszczynski

  804. Molecular structure and vibrational IR spectrum of formamide revisited: ab initio post-Hartree—Fock study

    Article • Journal of Molecular Structure, August 1993, Elsevier

    Professor Jerzy Leszczynski

  805. Is the structure of selenoformamide similar to those of formamide and thioformamide? [Erratum to document cited in CA118(1):7088y]

    Article • Journal of the American Chemical Society, June 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  806. Vibrational infrared spectra of biuret and its thioanalogs. An ab initio SCF/3-21G study

    Article • Journal of Molecular Structure, May 1993, Elsevier

    Professor Jerzy Leszczynski

  807. Tautomers of 6-thioguanine: structures and properties

    Article • The Journal of Physical Chemistry B, April 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  808. Temperature-dependent thermodynamic contributions to the relative tautomeric stabilities of nucleic acid bases

    Article • Chemical Physics Letters, March 1993, Elsevier

    Professor Jerzy Leszczynski

  809. Ab initio Hartree-Fock and post-Hartree-Fock studies of molecular structures and vibrational spectra of thioformaldehyde and its fluoro, chloro, and bromo derivatives

    Article • The Journal of Physical Chemistry B, March 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  810. Molecular structures and properties of phosphine selenide and selenophosphinous acid revealed by ab initio post-Hartree-Fock studies

    Article • The Journal of Physical Chemistry B, February 1993, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  811. Harmonized Infrared Spectrum of Formaldehyde: Experiment and Theory

    Article • Journal of Molecular Spectroscopy, February 1993, Elsevier

    Professor Jerzy Leszczynski

  812. Molecular structures and vibrational spectra of selenoketene and its thio- and oxo-analogs by second-order Møller—Plesset theory

    Article • Chemical Physics Letters, January 1993, Elsevier

    Professor Jerzy Leszczynski

  813. Is the structure of selenoformamide similar to those of formamide and thioformamide?

    Article • Journal of the American Chemical Society, December 1992, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  814. The quantitative prediction and interpretation of vibrational spectra of organophosphorus compounds. 4. Ab initio post-Hartree-Fock study of molecular structures and vibrational spectra of phosphine oxide, phosphinous acid, and their thio analogs

    Article • The Journal of Physical Chemistry B, August 1992, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  815. Ab initio Hartree—Fock and post-Hartree—Fock studies on molecular structures and vibrational spectra of formamide and formamidic acid

    Article • Journal of Molecular Structure, July 1992, Elsevier

    Professor Jerzy Leszczynski

  816. Ab initiopost-Hartree-Fock study on tautomeric stabilities of phosphine oxide, phosphinous acid and their thio analogues

    Article • Molecular Physics, June 1992, Taylor & Francis

    Professor Jerzy Leszczynski

  817. Molecular structures and vibrational spectra of selenoformaldehyde and its thio- and oxo-analogs by ab initio post-Hartree—Fock study

    Article • Chemical Physics Letters, June 1992, Elsevier

    Professor Jerzy Leszczynski

  818. The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds

    Article • Journal of Molecular Structure THEOCHEM, June 1992, Elsevier

    Professor Jerzy Leszczynski

  819. Molecular structures of metal suboxides M2O (M = boron, aluminum, gallium): bent or linear?

    Article • The Journal of Physical Chemistry B, May 1992, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  820. The quantitative prediction and interpretation of vibrational spectra of organophosphorus compounds

    Article • Journal of Molecular Structure THEOCHEM, May 1992, Elsevier

    Professor Jerzy Leszczynski

  821. Tautomerism of uracil: the final chapter? Fourth-order electron correlation contributions to the relative energies of tautomers

    Article • The Journal of Physical Chemistry B, February 1992, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  822. Theoretical evaluation of new nucleic acid bases. II. Ab initio study on tautomerism of pyrazolo[4,3-d]pyrimidine-5,7 (4H,6H)-dione

    Article • Chemical Physics Letters, June 1991, Elsevier

    Professor Jerzy Leszczynski

  823. Hydrides of alo- and borogallane(4), AlGaH4 and BGaH4

    Article • The Journal of Physical Chemistry B, May 1991, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  824. 2,4-Dithiouracil tautomers: structures and energies

    Article • The Journal of Physical Chemistry B, April 1991, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  825. Infrared experimental and ab initio quantum mechanical studies of 2-mercaptopyrimidine tautomers

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1991, Elsevier

    Professor Jerzy Leszczynski

  826. Infrared matrix isolation and ab initio quantum mechanical studies of purine and adenine

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1991, Elsevier

    Professor Jerzy Leszczynski

  827. Electron correlation effects in the ab initio study on tautomerism of guanine

    Article • Chemical Physics Letters, November 1990, Elsevier

    Professor Jerzy Leszczynski

  828. Theoretical evaluation of new nucleic acid bases. Ab initio study on tautomerism of 2,6-diaminopyrimidine (κ-base)

    Article • Chemical Physics Letters, October 1990, Elsevier

    Professor Jerzy Leszczynski

  829. An ab initio quantum-mechanical study of tautomerism of purine, adenine and guanine

    Article • Journal of Molecular Structure THEOCHEM, August 1990, Elsevier

    Professor Jerzy Leszczynski

  830. Ab initio study on digallane(4), Ga2H4

    Article • The Journal of Physical Chemistry B, July 1990, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  831. Ab initio study on dialane(6) and digallane(6)

    Article • The Journal of Physical Chemistry B, April 1990, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  832. Molecular and electronic structure of M(2,4-dithiobiuret)2 complexes (M = Ni2+, Pd2+ Pt2+) by a theoretically improved indo method

    Article • Journal of Molecular Structure THEOCHEM, November 1989, Elsevier

    Professor Jerzy Leszczynski

  833. The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds

    Article • Journal of Molecular Structure, July 1989, Elsevier

    Professor Jerzy Leszczynski

  834. Molecular structure and vibrational spectra of dithionite ion by ab initio calculations

    Article • Chemical Physics Letters, July 1989, Elsevier

    Professor Jerzy Leszczynski

  835. The reaction C3H3+ + acetylene and the structural isomers of C5H5+

    Article • Journal of the American Chemical Society, June 1989, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  836. Structure and properties of C3H3+ cations

    Article • The Journal of Physical Chemistry B, January 1989, American Chemical Society (ACS)

    Professor Jerzy Leszczynski

  837. Toward an ionic mechanism of soot particle formation: Reactions between acetylene and tautomeric forms of the C3H3+ ions

    Article • International Journal of Quantum Chemistry, March 1988, Wiley

    Professor Jerzy Leszczynski

  838. Derivation of Theoretical Formulas for Resonance Integrals from Heisenberg Equation of Motion. III. Inclusion of Rydberg and/or Inner Atomic Orbitals in the Formalism of NDO-Method Valid for Transition Metal Compounds

    Article • Zeitschrift für Naturforschung A, February 1987, De Gruyter

    Professor Jerzy Leszczynski

  839. Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion

    Article • July 1983, Springer Science + Business Media

    Professor Jerzy Leszczynski

  840. A theoretical explanation of the unexpected conformational properties of the 18-crown-6 sodium ion complex

    Article • Journal of Molecular Structure THEOCHEM, October 1981, Elsevier

    Professor Jerzy Leszczynski

  841. Electronic structure of Cr3On+ and Fe3On+ clusters in coordination compounds

    Article • Journal of Structural Chemistry, January 1976, Springer Science + Business Media

    Professor Jerzy Leszczynski

  842. Nanoparticles

    Article • IGI Global

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  843. Nanoparticles

    Article • IGI Global

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski

  844. Comparative Study of Quantum Mechanical Methods Related to Nucleic Acid Bases: Electronic Spectra, Excited State Structures and Interations

    Article • Springer Science + Business Media

    Professor Jerzy Leszczynski

  845. Unrevealing the Nature of Hydrogen Bonds: π-Electron Delocalization Shapes H-Bond Features. Intramolecular and Intermolecular Resonance-Assisted Hydrogen Bonds

    Article • Springer Science + Business Media

    Professor Jerzy Leszczynski

  846. QSPR/QSAR Analyses by Means of the CORAL Software

    Article • IGI Global

    Professor Jerzy Leszczynski, Professor Bakhtiyor Rasulev