Contact

All Stories

  1. Deductive molecular mechanics of carbon allotropes (Review article)

    Article • Low Temperature Physics, July 2020, American Institute of Physics

    Prof, Dr. Andrei L. Tchougréeff

  2. The gapless energy spectrum and spin-Peierls instability of 1D Heisenberg spin systems in polymeric complexes of transition metals and hypothetical carbon allotropes

    Article • Journal of Physics Condensed Matter, May 2019, Institute of Physics Publishing

    Prof, Dr. Andrei L. Tchougréeff

  3. Deductive molecular mechanics of four-coordinated carbon allotropes

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof, Dr. Andrei L. Tchougréeff

  4. Relative stability of diamond and graphite as seen through bonds and hybridizations

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof, Dr. Andrei L. Tchougréeff

  5. cartesius fort - object fortran Library for Chemistry and Materials Science

    Article • January 2019, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  6. Applying group functions to description of ionic liquids

    Article • Computational and Theoretical Chemistry, September 2017, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  7. Atomic motions in the layered copper pseudochalcogenide CuNCN indicative of a quantum spin-liquid scenario

    Article • Journal of Physics Condensed Matter, May 2017, Institute of Physics Publishing

    Prof, Dr. Andrei L. Tchougréeff

  8. Two theorems about C2 and some more

    Article • Molecular Physics, March 2016, Taylor & Francis

    Prof, Dr. Andrei L. Tchougréeff

  9. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

    Article • Journal of Computational Chemistry, February 2016, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  10. Two-dimensional Rietveld refinement

    Article • Journal of Applied Crystallography, October 2015, International Union of Crystallography

    Professor Richard V Dronskowski, Prof, Dr. Andrei L. Tchougréeff

  11. Effective hamiltonian crystal field: Present status and applications to iron compounds

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

    Prof, Dr. Andrei L. Tchougréeff

  12. Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology

    Article • Theoretical Chemistry Accounts, September 2015, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  13. Effective Hamiltonian crystal fields: Present status and applicability to magnetic interactions in polynuclear transition metal complexes

    Article • Russian Journal of Physical Chemistry A, October 2014, Pleiades Publishing Ltd

    Prof, Dr. Andrei L. Tchougréeff

  14. Magneto-optical Response of 3d-Decorated Polyoxomolybdates with ε-Keggin Structure

    Article • Inorganic Chemistry, February 2014, American Chemical Society (ACS)

    Prof, Dr. Andrei L. Tchougréeff

  15. Magnetism and lattice dynamics of FeNCN compared to FeO

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Prof, Dr. Andrei L. Tchougréeff

  16. Mean-field RVB ground states of lattice models of CuNCN

    Article • Low Temperature Physics, January 2014, American Institute of Physics

    Prof, Dr. Andrei L. Tchougréeff

  17. High-resolution neutron diffraction study of CuNCN: New evidence of structure anomalies at low temperature

    Article • The Journal of Chemical Physics, December 2013, American Institute of Physics

    Prof, Dr. Andrei L. Tchougréeff

  18. Low-temperature structure anomalies in CuNCN. Manifestations of RVB phase transitions?

    Article • Journal of Physics Condensed Matter, October 2013, Institute of Physics Publishing

    Prof, Dr. Andrei L. Tchougréeff

  19. Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

    Article • Journal of Computational Chemistry, September 2013, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  20. Effective Hamiltonian Crystal Field As Applied to Magnetic Exchange Parameters in μ-Oxo-Bridged Cr(III) Dimers

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

    Prof, Dr. Andrei L. Tchougréeff

  21. The 13th V. A. Fock meeting on quantum and computational chemistry

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

    Prof, Dr. Andrei L. Tchougréeff

  22. Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins

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

    Prof, Dr. Andrei L. Tchougréeff

  23. Structural Study of CuNCN and Its Theoretical Implications: A Case of a Resonating-Valence-Bond State?

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

    Professor Uwe Ruschewitz, Prof, Dr. Andrei L. Tchougréeff

  24. Syntheses, Crystal Structures and Magnetic Properties of Cr(NCNH2)4Cl2 and Mn(NCNH2)4Cl2

    Article • Zeitschrift für Naturforschung B, November 2012, De Gruyter

    Prof, Dr. Andrei L. Tchougréeff

  25. Unconventional Magnetism in a Nitrogen-Containing Analog of Cupric Oxide

    Article • Physical Review Letters, July 2011, American Physical Society (APS)

    Prof, Dr. Andrei L. Tchougréeff

  26. Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

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

    Prof, Dr. Andrei L. Tchougréeff

  27. d−d Spectra of Transition-Metal Carbodiimides and Hydrocyanamides as Derived from Many-Particle Effective Hamiltonian Calculations

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

    Prof, Dr. Andrei L. Tchougréeff

  28. Phenomenological model of spin crossover in molecular crystals as derived from atom–atom potentials

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

    Prof, Dr. Andrei L. Tchougréeff

  29. Electronic and Magnetic Structure of Transition-Metal Carbodiimides by Means of GGA+UTheory

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

    Prof, Dr. Andrei L. Tchougréeff

  30. Introduction

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

    Prof, Dr. Andrei L. Tchougréeff

  31. Synthesis, Characterization, and Quantum-Chemical Studies of Ni(CN)2MX (M = Rb, Cs; X = Cl, Br)

    Article • Inorganic Chemistry, August 2010, American Chemical Society (ACS)

    Prof, Dr. Andrei L. Tchougréeff

  32. Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE)2. Analysis of numerical DoS and magnetic properties as related to orbital and spin-Hamiltonian models

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

    Prof, Dr. Andrei L. Tchougréeff

  33. Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

    Article • ChemPhysChem, February 2010, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  34. Experimental and Quantum-Chemical Investigations of the UV/Vis Absorption Spectrum of Manganese Carbodiimide, MnNCN

    Article • Zeitschrift für anorganische und allgemeine Chemie, February 2010, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  35. Multipole Model for the Electron Group Functions Method

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

    Prof, Dr. Andrei L. Tchougréeff

  36. Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states

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

    Prof, Dr. Andrei L. Tchougréeff

  37. Modeling molecular crystals formed by spin-active metal complexes by atom–atom potentials

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Prof, Dr. Andrei L. Tchougréeff

  38. Nephelauxetic effect revisited

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

    Prof, Dr. Andrei L. Tchougréeff

  39. A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2

    Article • Journal of Computational Chemistry, October 2008, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  40. Introduction

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

    Prof, Dr. Andrei L. Tchougréeff

  41. New generation of semiempirical methods of molecular modeling based on the theory of group functions

    Article • Journal of Structural Chemistry, January 2007, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  42. Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements

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

    Prof, Dr. Andrei L. Tchougréeff

  43. Towards a possibleab initio molecular mechanics. Transferability of density matrix elements

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

    Prof, Dr. Andrei L. Tchougréeff

  44. Introduction

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

    Prof, Dr. Andrei L. Tchougréeff

  45. MNDO parameterized hybrid SLG/SCF method as used for molecular modeling of Zn(II) complexes

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

    Prof, Dr. Andrei L. Tchougréeff

  46. Introduction

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

    Prof, Dr. Andrei L. Tchougréeff

  47. Efficient Multipole Model and Linear Scaling of NDDO-Based Methods

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

    Prof, Dr. Andrei L. Tchougréeff

  48. Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds

    Article • Theoretical Chemistry Accounts, July 2005, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  49. Transferability of parameters of strictly local geminals' wave function and possibility of sequential derivation of molecular mechanics

    Article • Journal of Computational Chemistry, February 2005, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  50. Group functions approach based on the combination of strictly local geminals and molecular orbitals

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

    Prof, Dr. Andrei L. Tchougréeff

  51. Introduction

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

    Prof, Dr. Andrei L. Tchougréeff

  52. Local Effective Crystal Field Combined with Molecular Mechanics. Improved QM/MM Junction and Application to Fe(II) and Co(II) Complexes

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

    Prof, Dr. Andrei L. Tchougréeff

  53. Deductive molecular mechanics of sp3nitrogen atom and its application to analysis of a QM/MM interface

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

    Prof, Dr. Andrei L. Tchougréeff

  54. Local many-electron states in transition metal oxides and their surface complexes with atomic and molecular oxygen

    Article • Journal of Solid State Chemistry, December 2003, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  55. Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

    Article • Journal of Computational Chemistry, August 2003, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  56. Deductive molecular mechanics as applied to develop QM/MM picture of dative and coordination bonds

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

    Prof, Dr. Andrei L. Tchougréeff

  57. SO(4) group and deductive molecular mechanics

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

    Prof, Dr. Andrei L. Tchougréeff

  58. Deductive molecular mechanics of sp3carbon atom

    Article • International Journal of Quantum Chemistry, June 2003, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  59. Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals

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

    Prof, Dr. Andrei L. Tchougréeff

  60. Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

    Article • International Journal of Quantum Chemistry, May 2002, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  61. Effective crystal field for trivalent first transition row ions

    Article • International Journal of Quantum Chemistry, April 2002, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  62. Introduction

    Article • International Journal of Quantum Chemistry, April 2002, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  63. Generic molecular mechanics as based on local quantum description of molecular electronic structure

    Article • International Journal of Quantum Chemistry, April 2002, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  64. Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure

    Article • Journal of Computational Chemistry, April 2001, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  65. Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  66. Effective Hamiltonian approach to catalytic activity of transition metal complexes

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  67. Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Prof, Dr. Andrei L. Tchougréeff

  68. Effective electronic Hamiltonian for quantum subsystem in hybrid QM/MM methods as derived from APSLG description of electronic structure of classical part of molecular system

    Article • Journal of Molecular Structure THEOCHEM, July 2000, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  69. Group functions, Löwdin partition, and hybrid QC/MM methods for large molecular systems

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Prof, Dr. Andrei L. Tchougréeff

  70. d-d spectra of transition metal oxides by effective crystal field method

    Article • Journal of Molecular Catalysis A Chemical, May 1997, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  71. Quantum mechanical models in catalysis

    Article • Russian Chemical Bulletin, March 1996, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  72. Charge Density Wave State of Monolayers in Graphite Intercalation Compounds

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Prof, Dr. Andrei L. Tchougréeff

  73. High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method

    Article • Chemical Physics, April 1995, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  74. Conductivity in quasi‐one‐dimensional organic metals. A new approach

    Article • The Journal of Chemical Physics, February 1994, American Institute of Physics

    Prof, Dr. Andrei L. Tchougréeff

  75. The origin of cooperativity in high-spin—low-spin transitions in molecular crystals

    Article • Chemical Physics Letters, November 1993, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  76. A model for CO insertion in transition metal complexes

    Article • Journal of Organometallic Chemistry, August 1993, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  77. Toward a theory of the room-temperature organometallic charge-transfer ferromagnet

    Article • The Journal of Physical Chemistry, January 1993, American Chemical Society (ACS)

    Prof, Dr. Andrei L. Tchougréeff

  78. Charge and spin density waves in the electronic structure of graphite: application to analysis of STM images

    Article • The Journal of Physical Chemistry, October 1992, American Chemical Society (ACS)

    Prof, Dr. Andrei L. Tchougréeff

  79. Intra-atomic exchange and ferromagnetic interaction in metallocene-based donor-acceptor stacked crystals

    Article • September 1992, American Physical Society (APS)

    Prof, Dr. Andrei L. Tchougréeff

  80. Paramagnetic contribution to the magnetic susceptibility of Bechgaard salts

    Article • Il Nuovo Cimento D, August 1992, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  81. Heisenberg Hamiltonian for charge‐transfer organometallic ferromagnets

    Article • The Journal of Chemical Physics, April 1992, American Institute of Physics

    Prof, Dr. Andrei L. Tchougréeff

  82. Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method

    Article • Theoretica Chimica Acta, January 1992, Springer Science + Business Media

    Prof, Dr. Andrei L. Tchougréeff

  83. Ferromagnetism of charge-transfer crystals

    Article • Chemical Physics, June 1991, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  84. Theoretical analysis of catalytic activity of transition metal complexes in symmetry forbidden reactions

    Article • Chemical Physics, May 1989, Elsevier

    Prof, Dr. Andrei L. Tchougréeff

  85. Electronic structure of karbin in the unrestricted Hartree-Fock approximation

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

    Prof, Dr. Andrei L. Tchougréeff