All Stories

  1. WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies

    Article • Journal of Applied Crystallography, March 2022, International Union of Crystallography

    Professor Vladimir G Tsirelson

  2. X-ray diffraction study of the atomic interactions, anharmonic displacements and inner-crystal field in orthorhombic KNbO3

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, September 2021, International Union of Crystallography

    Professor Vladimir G Tsirelson

  3. Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2021, International Union of Crystallography

    Professor Vladimir G Tsirelson

  4. Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

    Article • December 2020, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  5. Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

    Article • December 2020, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  6. Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations

    Article • International Journal of Quantum Chemistry, September 2020, Wiley

    Professor Vladimir G Tsirelson

  7. Orbital-free quantum crystallography: view on forces in crystals

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, August 2020, International Union of Crystallography

    Professor Vladimir G Tsirelson

  8. Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3-, Br3-, I3-synthons

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2020, International Union of Crystallography

    Professor Vladimir G Tsirelson

  9. The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

    Article • Theoretical Chemistry Accounts, January 2020, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  10. Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Vladimir G Tsirelson

  11. Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Professor Vladimir G Tsirelson

  12. The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

    Article • Mendeleev Communications, September 2019, Elsevier

    Professor Vladimir G Tsirelson

  13. Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore

    Article • Chemical Physics, June 2019, Elsevier

    Professor Vladimir G Tsirelson

  14. Electronic Steric Factors in the Active Site of Metallo-β-Lactamase and Reactivity of Cephalosporin Antibiotics

    Article • Moscow University Chemistry Bulletin, May 2019, Allerton Press

    Professor Vladimir G Tsirelson

  15. Quantum pressure focusing in solids: a reconstruction from experimental electron density

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2019, International Union of Crystallography

    Professor Vladimir G Tsirelson

  16. Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion

    Article • Molecules, March 2019, MDPI AG

    Professor Vladimir G Tsirelson

  17. Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2019, International Union of Crystallography

    Professor Vladimir G Tsirelson

  18. The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Professor Vladimir G Tsirelson

  19. Bond Order Indices of Iodine: From Molecular Complexes to Crystals

    Article • Journal of Structural Chemistry, December 2018, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  20. How the H-Bond Layout Determines Mechanical Properties of Crystalline Amino Acid Hydrogen Maleates

    Article • Crystal Growth & Design, April 2018, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  21. Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn-Resta approach

    Article • International Journal of Quantum Chemistry, February 2018, Wiley

    Professor Vladimir G Tsirelson

  22. A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds

    Article • Journal of Computational Chemistry, November 2017, Wiley

    Professor Vladimir G Tsirelson

  23. Early days of quantum crystallography: A personal account

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Professor Vladimir G Tsirelson

  24. Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations

    Article • Journal of Molecular Modeling, August 2017, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  25. Modern level for properties prediction of iodine-containing organic compounds: the halogen bonds formed by iodine

    Article • Russian Chemical Bulletin, August 2017, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  26. Testing the tools for revealing and characterizing the iodine–iodine halogen bond in crystals

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2017, International Union of Crystallography

    Professor Vladimir G Tsirelson

  27. The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

    Article • Structural Chemistry, June 2016, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  28. Exploring heterocyclic cations ability to form the iodide–iodine halogen bond: case study of chalcogenazolo(ino)quinolinium crystals

    Article • Structural Chemistry, December 2015, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  29. Bonding in molecular crystals from the local electronic pressure viewpoint

    Article • Molecular Physics, November 2015, Taylor & Francis

    Professor Vladimir G Tsirelson

  30. Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine

    Article • Journal of Structural Chemistry, November 2015, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  31. Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

    Article • Chemical Physics Letters, October 2015, Elsevier

    Professor Vladimir G Tsirelson

  32. Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

    Article • International Journal of Quantum Chemistry, June 2015, Wiley

    Professor Vladimir G Tsirelson

  33. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  34. Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Vladimir G Tsirelson, Professor Ángel Martín Pendás

  35. ELECTRON DELOCALIZATION INDICES AS CRITERIA FOR THE IDENTIFICATION OF STRONG HALOGEN BONDS OF IODINE

    Article • Журнал структурной химии, January 2015, NIIC SB RAS

    Professor Vladimir G Tsirelson

  36. Interplay between non-covalent interactions in complexes and crystals with halogen bonds

    Article • Russian Chemical Reviews, December 2014, Institute of Physics Publishing

    Professor Vladimir G Tsirelson

  37. Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint

    Article • Crystal Growth & Design, November 2014, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  38. DevelopingWinXPRO: a software for determination of the multipole-model-based properties of crystals

    Article • Journal of Applied Crystallography, November 2014, International Union of Crystallography

    Professor Vladimir G Tsirelson

  39. Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory

    Article • Crystal Growth & Design, October 2014, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  40. Intermolecular Bonding Features in Solid Iodine

    Article • Crystal Growth & Design, July 2014, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson, Dr Federica Bertolotti

  41. Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding

    Article • Computational and Theoretical Chemistry, June 2014, Elsevier

    Professor Vladimir G Tsirelson

  42. Spatial localization of electron pairs in molecules using the Fisher information density

    Article • Chemical Physics, May 2014, Elsevier

    Professor Vladimir G Tsirelson

  43. The N⋯I halogen bond in substituted pyridines as viewed by the source function and delocalization indices

    Article • Chemical Physics Letters, May 2014, Elsevier

    Professor Vladimir G Tsirelson

  44. An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

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

    Professor Vladimir G Tsirelson, Professor Ángel Martín Pendás

  45. Energy properties and structure of 2- and 8-allylthioquinoline complexes with iodine

    Article • Journal of Structural Chemistry, January 2014, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  46. Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

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

    Professor Vladimir G Tsirelson

  47. Electron density, electrostatic potential, and spatial organization of ammonium hydrooxalate oxalic acid dihydrate heteromolecular crystal from data of diffraction experiment at 15 K using synchrotron radiation and theoretical calculations

    Article • Russian Chemical Bulletin, August 2013, Springer Science + Business Media

    Olga Kovalchukova, Professor Vladimir G Tsirelson

  48. Crystallography under External Electric Field

    Article • Zeitschrift für anorganische und allgemeine Chemie, April 2013, Wiley

    Professor Vladimir G Tsirelson

  49. Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis

    Article • Crystal Growth & Design, February 2013, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  50. Pauli potential and Pauli charge from experimental electron density

    Article • Computational and Theoretical Chemistry, February 2013, Elsevier

    Professor Vladimir G Tsirelson

  51. Atomic dipole polarization in charge-transfer complexes with halogen bonding

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

    Professor Vladimir G Tsirelson

  52. Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

    Article • Journal of Computational Chemistry, July 2012, Wiley

    Professor Vladimir G Tsirelson

  53. QTAIMC study of the X–H/H⋯O bond order indices (X=O, N, C) in molecular systems

    Article • Computational and Theoretical Chemistry, October 2011, Elsevier

    Professor Vladimir G Tsirelson

  54. On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives

    Article • Acta Crystallographica Section B Structural Science, September 2011, International Union of Crystallography

    Professor Vladimir G Tsirelson

  55. Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions

    Article • Chemical Physics Letters, November 2010, Elsevier

    Professor Vladimir G Tsirelson

  56. Quantifying steric effect with experimental electron density

    Article • The Journal of Chemical Physics, September 2010, American Institute of Physics

    Professor Vladimir G Tsirelson

  57. ChemInform Abstract: Evidence for Electron Density Features That Accompany the Noble Gases Solidification.

    Article • ChemInform, June 2010, Wiley

    Professor Vladimir G Tsirelson

  58. Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride

    Article • Mendeleev Communications, May 2010, Elsevier

    Professor Vladimir G Tsirelson, Dr Bartolomeo Civalleri

  59. DFT study of H-bonds in the peptide secondary structures: The backbone–side-chain and polar side-chains interactions

    Article • Journal of Molecular Structure, May 2010, Elsevier

    Professor Vladimir G Tsirelson

  60. Formation of nanoaggregates in white phosphorus solutions

    Article • Doklady Chemistry, November 2009, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  61. The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide

    Article • Acta Crystallographica Section B Structural Science, August 2009, International Union of Crystallography

    Professor Vladimir G Tsirelson

  62. Binding Entropy and Its Application to Solids

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

    Professor Vladimir G Tsirelson

  63. A quantum-topological analysis of noncovalent interactions in secondary polyalanine structures

    Article • Russian Journal of Physical Chemistry B, August 2009, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  64. Quantitative estimates of transferability of the QTAIM descriptors. Case study of the substituted hydropyrimidines

    Article • Journal of Molecular Structure THEOCHEM, July 2009, Elsevier

    Professor Vladimir G Tsirelson

  65. Proton Dynamics in Strong (Short) Intramolecular H-Bond. DFT Study of the KH Maleate Crystal

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

    Professor Vladimir G Tsirelson

  66. Hierarchy of the non-covalent interactions in the alanine-based secondary structures. DFT study of the frequency shifts and electron-density features

    Article • Journal of Physical Organic Chemistry, December 2008, Wiley

    Professor Vladimir G Tsirelson

  67. The role played by the amino and carboxyl groups in the formation of the geometric and electronic structure of phenoxy substituted cyclophosphazenes

    Article • Russian Journal of Physical Chemistry A, November 2008, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  68. DFT Study of Proton Dynamics in the Potassium Hydrogen Maleate Crystal: the Infrared Versus the Inelastic Neutron Scattering Spectra

    Article • Zeitschrift für Physikalische Chemie, August 2008, De Gruyter

    Professor Vladimir G Tsirelson

  69. Mono-and diphenoxy-substituted cyclotriphosphazenes: The molecular structure and interatomic interactions

    Article • Russian Journal of Physical Chemistry A, July 2008, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  70. Molecular structure, barriers to internal rotation, and the enthalpy of formation of cumene hydroperoxide PhCMe2OOH: a DFT study

    Article • Russian Chemical Bulletin, June 2008, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  71. QTAIM study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines

    Article • Chemical Physics Letters, June 2007, Elsevier

    Professor Vladimir G Tsirelson

  72. QTAIM Study of Strong H-Bonds with the O−H···A Fragment (A = O, N) in Three-Dimensional Periodical Crystals

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

    Professor Vladimir G Tsirelson

  73. Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density

    Article • Acta Crystallographica Section B Structural Science, January 2007, International Union of Crystallography

    Professor Vladimir G Tsirelson

  74. Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

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

    Professor Vladimir G Tsirelson

  75. Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities

    Article • Acta Crystallographica Section B Structural Science, July 2006, International Union of Crystallography

    Professor Vladimir G Tsirelson

  76. Electron distribution and chemical bonding in M3(XO4)2 molecules (M = Mg, Cu; X = P, V) as determined by Ab initio calculations

    Article • Russian Journal of Inorganic Chemistry, June 2006, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  77. Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study

    Article • Acta Crystallographica Section B Structural Science, May 2006, International Union of Crystallography

    Professor Vladimir G Tsirelson

  78. A topological analysis of electron density and chemical bonding in cyclophosphazenes PnNnX2n (X = H, F, Cl; n = 2, 3, 4)

    Article • Russian Journal of Physical Chemistry A, April 2006, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  79. Quantitative analysis of bonding in P4 clusters

    Article • Heteroatom Chemistry, January 2006, Wiley

    Professor Vladimir G Tsirelson

  80. X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in α-GaPO4

    Article • Acta Crystallographica Section A Foundations of Crystallography, December 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  81. Chemical Bonding in the Complexes XeF 5 + XF 6 − (X = P, As, Sb, and Bi)

    Article • Russian Journal of Coordination Chemistry, October 2005, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  82. Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis

    Article • Acta Crystallographica Section B Structural Science, July 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  83. X-ray diffraction by a crystal in a permanent external electric field: general considerations

    Article • Acta Crystallographica Section A Foundations of Crystallography, June 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  84. 1-[4,5-Bis(hydroxymethyl)-1,2,3-triazol-1-ylmethyl]thymine

    Article • Acta Crystallographica Section E Structure Reports Online, May 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  85. Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density

    Article • Crystallography Reports, March 2005, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  86. Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

    Article • Acta Crystallographica Section E Structure Reports Online, January 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  87. 5-Acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

    Article • Acta Crystallographica Section E Structure Reports Online, January 2005, International Union of Crystallography

    Professor Vladimir G Tsirelson

  88. Electronic Energy Distributions in Energetic Materials:  NTO and the Biguanidinium Dinitramides

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

    Professor Vladimir G Tsirelson

  89. On functions and quantities derived from the experimental electron density

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Professor Vladimir G Tsirelson

  90. Features of the electron density in magnesium diboride: reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations

    Article • Acta Crystallographica Section B Structural Science, September 2003, International Union of Crystallography

    Professor Vladimir G Tsirelson

  91. X-ray scattering amplitude of an atom in a permanent external electric field

    Article • Acta Crystallographica Section A Foundations of Crystallography, April 2003, International Union of Crystallography

    Professor Vladimir G Tsirelson

  92. The features of the electron density in XeF5XF6 (X=P, As, Sb, Bi, V, Nb, Ta) molecules

    Article • Journal of Molecular Structure THEOCHEM, April 2003, Elsevier

    Professor Vladimir G Tsirelson

  93. Analyzing experimental electron density with the localized-orbital locator

    Article • Acta Crystallographica Section B Structural Science, September 2002, International Union of Crystallography

    Professor Vladimir G Tsirelson

  94. Electron density and energy density view on the atomic interactions in SrTiO3

    Article • Acta Crystallographica Section B Structural Science, July 2002, International Union of Crystallography

    Professor Vladimir G Tsirelson

  95. The mapping of electronic energy distributions using experimental electron density

    Article • Acta Crystallographica Section B Structural Science, July 2002, International Union of Crystallography

    Professor Vladimir G Tsirelson

  96. WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density

    Article • Journal of Applied Crystallography, May 2002, International Union of Crystallography

    Professor Vladimir G Tsirelson

  97. Characterizing the Oxygen−Oxygen Interaction in the Dinitramide Anion

    Article • Journal of the American Chemical Society, May 2002, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  98. Determination of the electron localization function from electron density

    Article • Chemical Physics Letters, January 2002, Elsevier

    Professor Vladimir G Tsirelson

  99. Multipole analysis of the electron density and electrostatic potential in germanium by high-resolution electron diffraction

    Article • Journal of Physics and Chemistry of Solids, December 2001, Elsevier

    Professor Vladimir G Tsirelson

  100. Topological analysis of electrostatic potential in SrTiO3

    Article • Journal of Physics and Chemistry of Solids, December 2001, Elsevier

    Professor Vladimir G Tsirelson

  101. Precision electron diffraction structure analysis and its use in physics and chemistry of solids

    Article • Crystallography Reports, July 2001, Pleiades Publishing Ltd

    Professor Vladimir G Tsirelson

  102. Quantitative Analysis of the Electrostatic Potential in Rock-Salt Crystals Using Accurate Electron Diffraction Data

    Article • The Journal of Physical Chemistry B, May 2001, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  103. Electron density and atomic displacements in KTaO3

    Article • Acta Crystallographica Section B Structural Science, August 2000, International Union of Crystallography

    Professor Vladimir G Tsirelson

  104. Electron density of KNiF3: analysis of the atomic interactions

    Article • Acta Crystallographica Section B Structural Science, April 2000, International Union of Crystallography

    Professor Vladimir G Tsirelson

  105. Extracting charge density distributions from diffraction data: a model study on urea

    Article • Acta Crystallographica Section B Structural Science, February 2000, International Union of Crystallography

    Professor Vladimir G Tsirelson

  106. Electron density and electrostatic potential of KNiF3: multipole, orbital and topological analyses of vacuum-camera-imaging plate and four-circle diffractometer data

    Article • Acta Crystallographica Section B Structural Science, December 1999, International Union of Crystallography

    Professor Vladimir G Tsirelson

  107. Scanning system for high-energy electron diffractometry

    Article • Journal of Applied Crystallography, December 1999, International Union of Crystallography

    Professor Vladimir G Tsirelson

  108. Electron-density-based calculations of intermolecular energy: case of urea

    Article • Acta Crystallographica Section A Foundations of Crystallography, September 1999, International Union of Crystallography

    Professor Vladimir G Tsirelson

  109. Evidence for Electron Density Features That Accompany the Noble Gases Solidification

    Article • The Journal of Physical Chemistry A, August 1999, American Chemical Society (ACS)

    Professor Vladimir G Tsirelson

  110. Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results

    Article • Acta Crystallographica Section B Structural Science, February 1999, International Union of Crystallography

    Professor Vladimir G Tsirelson

  111. Multipole Analysis of the Electron Density in Topaz Using X-ray Diffraction Data

    Article • Acta Crystallographica Section B Structural Science, December 1998, International Union of Crystallography

    Professor Vladimir G Tsirelson

  112. X-ray and Electron Diffraction Study of MgO

    Article • Acta Crystallographica Section B Structural Science, February 1998, International Union of Crystallography

    Professor Vladimir G Tsirelson

  113. Article • Structural Chemistry, January 1998, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  114. Diffuse scattering account in accurate diffraction studies: a practical application

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 1996, International Union of Crystallography

    Professor Vladimir G Tsirelson

  115. Electron density and properties of rock-salt type crystals

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 1996, International Union of Crystallography

    Professor Vladimir G Tsirelson

  116. Quantum chemical and experimental study of urea

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 1996, International Union of Crystallography

    Professor Vladimir G Tsirelson

  117. The measurement and use of topological features of the experimental electron density

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 1996, International Union of Crystallography

    Professor Vladimir G Tsirelson

  118. Topological analysis of the experimental electron density

    Article • Canadian Journal of Chemistry, June 1996, Canadian Science Publishing

    Professor Vladimir G Tsirelson

  119. The chemical bond and atomic displacements in SrTiO3 from X-ray diffraction analysis

    Article • Acta Crystallographica Section B Structural Science, December 1995, International Union of Crystallography

    Professor Vladimir G Tsirelson

  120. Chemical bonding and Bi atom anharmonicity in Ba0.87K0.13BiO3 crystal

    Article • Physica C Superconductivity, November 1995, Elsevier

    Professor Vladimir G Tsirelson

  121. Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine

    Article • Acta Crystallographica Section A Foundations of Crystallography, March 1995, International Union of Crystallography

    Professor Vladimir G Tsirelson

  122. Multipole analysis of the electron density in triphylite, LiFePO4, using X-ray diffraction data

    Article • Acta Crystallographica Section B Structural Science, April 1993, International Union of Crystallography

    Professor Vladimir G Tsirelson

  123. Electron Density and Anharmonic Thermal Atomic Vibrations in K1_ xLixTaO3 (x=0, 0.05, 0.15) Perovskites

    Article • Zeitschrift für Naturforschung A, February 1993, De Gruyter

    Professor Vladimir G Tsirelson

  124. Electron Density and Bonding in Ring Silicates: Beryl, Cordierite, Dioptase

    Article • Zeitschrift für Naturforschung A, February 1993, De Gruyter

    Professor Vladimir G Tsirelson

  125. The Identification of Phonon-Phonon Interactions in Anharmonic Crystals by X-Ray Diffraction Data

    Article • Zeitschrift für Naturforschung A, February 1993, De Gruyter

    Professor Vladimir G Tsirelson

  126. Electron Density Distribution in Crystals: Theory Problems and Experiment

    Article • Crystallography Reviews, August 1992, Taylor & Francis

    Professor Vladimir G Tsirelson

  127. Anharmonic Effects in the Thermal Diffuse Scattering of X-Rays

    Article • physica status solidi (b), October 1991, Wiley

    Professor Vladimir G Tsirelson

  128. Features of the atomic and electronic structure of the new nonlinear optical crystal KAlFPO4

    Article • Journal of Structural Chemistry, January 1991, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  129. Software for precision x-ray diffraction studies

    Article • Journal of Structural Chemistry, January 1991, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  130. Electron Density distribution and bonding in silicates

    Article • Physics and Chemistry of Minerals, June 1990, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  131. Electron density distribution in 3d-metal sesquioxides

    Article • phys stat sol (a), October 1989, Wiley

    Professor Vladimir G Tsirelson

  132. The Crystal Electron Energy and Compton Profile Calculations from X-Ray Diffraction Data

    Article • physica status solidi (b), September 1989, Wiley

    Professor Vladimir G Tsirelson

  133. Precision x-ray diffraction study of the garnets Na3Sc2V3O12 and Na0.90Ca2.38Mn1.72V3O12

    Article • Journal of Structural Chemistry, January 1989, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  134. Precision x-ray data on the electronic structure of fluorite

    Article • Journal of Structural Chemistry, January 1988, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  135. X-Ray Electron Density Distribution of GaAs

    Article • physica status solidi (b), November 1986, Wiley

    Professor Vladimir G Tsirelson

  136. X-Ray Electron Charge Density Distribution in Silicon

    Article • physica status solidi (b), October 1986, Wiley

    Professor Vladimir G Tsirelson

  137. Diffraction Methods for the Investigation of the Electron Density and Dynamics of Crystal Lattices

    Article • Russian Chemical Reviews, April 1986, Institute of Physics Publishing

    Professor Vladimir G Tsirelson

  138. Ruby structure peculiarities derived from X-ray diffraction data localization of chromium atoms and electron deformation density

    Article • phys stat sol (a), February 1985, Wiley

    Professor Vladimir G Tsirelson

  139. A program for the calculation of the molecular electrostatic potential based on direct integration of the poisson equation

    Article • Journal of Structural Chemistry, January 1985, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  140. Structure of 1,2,3-propanetriol trinitrate (β modification), C3H5N3O9

    Article • Acta Crystallographica Section C Crystal Structure Communications, December 1984, International Union of Crystallography

    Professor Vladimir G Tsirelson

  141. Extended Model of Bond Charges and Its Application in Calculation of Optical Properties of Crystals with Different Types of Chemical Bonds

    Article • physica status solidi (b), April 1984, Wiley

    Professor Vladimir G Tsirelson

  142. Peculiarities in the electronic structure of vanadium metal

    Article • Solid State Communications, April 1984, Elsevier

    Professor Vladimir G Tsirelson

  143. Determination of the diamagnetic susceptibility and the electron static polarizability of crystals from X-ray diffraction data

    Article • Acta Crystallographica Section A Foundations of Crystallography, May 1983, International Union of Crystallography

    Professor Vladimir G Tsirelson

  144. The electrostatic term in lattice-energy calculations for lithium formate monodeuterate: determination from the experimental electron density

    Article • Acta Crystallographica Section A, September 1982, International Union of Crystallography

    Professor Vladimir G Tsirelson

  145. Quantum-chemical methods of studying the electronic structure of molecules and diffraction experiments

    Article • Journal of Structural Chemistry, January 1978, Springer Science + Business Media

    Professor Vladimir G Tsirelson

  146. Interpretation of Experimental Electron Densities by Combination of the QTAMC and DFT

    Article • Wiley

    Professor Vladimir G Tsirelson

  147. Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

    Article • American Chemical Society (ACS)

    Professor Vladimir G Tsirelson