List of Publications of A.L. Tchougréeff

  1. A.I. Samokhvalova, A.B. Solovyeva, A.L. Tchougréeff, I.A. Misurkin, L.V. Karmilova, N.S. Enikolopyan.
    Macrocycle substituents and the catalytic activity of metal porphyrins.
    Dokl. AN SSSR, 289 (1986) 633-636 [ Dokl. AN SSSR (Chemistry), 289 (1986) 296].
  2. A.L. Tchougréeff, I.A. Misurkin.
    The theory of the catalytic activity of transition metal complexes exemplified by the reaction of isomerization of quadricyclene to norbornadiene.
    Dokl. AN SSSR, 291 (1986) 1177-1181 [ Dokl. AN SSSR (Physical Chemistry), 291 (1986) 1151].
  3. A.L. Tchougréeff, A.B. Solovyeva, A.I. Samokhvalova, I.A. Misurkin.
    Monoxigenase activity of metal porphyrins and the mechanism of molecular oxygen activation.
    Teor. i Eksp. Khim. 23 (1987) 428-436 [ Theor. and Exp. Chem. 23 (1987) 400] [
    pdf].
  4. E.A. Lukashova, A.B. Solovyeva, A.L. Tchougréeff, N.S. Enikolopyan.
    Aerobic oxidation of anthracene to anthraquinone in the presence of manganese porphyrins and the reductive agent NaBH4.
    Dokl. AN SSSR, 294 (1987) 1167-1169 [Dokl. AN SSSR (Physical Chemistry), 294 (1987) 581].
  5. A.L. Tchougréeff, I.A. Misurkin.
    A classification of variational functions for quasi-one-dimensional systems and the account for the electron correlations.
    Teor. i Eksp. Khim. 23 (1987) 665-672 [ Theor. and Exp. Chem., 23 (1987) 613] [
    pdf].
  6. A.L. Tchougréeff, I.A. Misurkin.
    The calculation method for the catalytic activity of transition metal complexes.
    Teor. i Eksp. Khim. 24 (1988) 398-406 [Theor. and Exp. Chem. 24 (1988) 388] [
    pdf].
  7. A.L. Tchougréeff, Ju. V. Gulevich, I.A. Misurkin, I.P. Beletskaya.
    A model of carbonyl insertion in transition metal complexes.
    Metallorg. Khim. 1 (1988) 1159-1164.
  8. A.L. Tchougréeff, I.A. Misurkin.
    The dependence of the phase transition temperatures in the quasi-one-dimension conductors on the defect concentration and on the pressure.
    Fiz. Tverd. Tela 30 (1988) 1043-1051 [ Sov. Phys. - Solid State 30 (1988) 605-609].
  9. A.L. Tchougréeff, I.A. Misurkin.
    Theoretical analysis of catalytic activity of transition metal complexes in symmetry forbidden reactions.
    Chem. Phys. 133 (1989) 77-87 [
    pdf].
  10. A.E. Belinskii, A.L. Tchougréeff, I.A. Misurkin.
    On the different types of the the states of one-dimensional system of electrons in the unrestricted Hartree-Fock approximation.
    Teor. i Eksp. Khim. 25 (1989) 513-520 [ Theor. and Exp. Chem., 25 (1989) 475] [
    pdf].
  11. A.L. Tchougréeff, I.A. Misurkin.
    Electronic structure of carbine in the unrestricted Hartree-Fock approximation.
    Zh. Strukt. Khimii 30 (1989) No 3 p. 24-28 [ J. Struct. Chem. 30 (1989) 377 ] [
    pdf].
  12. A.L. Tchougréeff, I.A. Misurkin.
    The calculation of diacethylene structure and the π-electron parameters for the compounds with the C≡C bond.
    Zh. Strukt. Khimii 30 (1989) No 6 p. 143-145 [J. Struct. Chem. 30 (1989) 993] [
    pdf].
  13. A.L. Tchougréeff, I.A. Misurkin.
    Intermolecular interactions and appearence of ferromagnetism in organic polymers.
    Zh. Fiz. Khim. 63 (1989) 135-139 [ Russ. J. Phys. Chem. 63 (1989) 70].
  14. A.L. Tchougréeff, I.A. Misurkin.
    Ferromagnetism of charge-transfer crystals.
    Chem. Phys. 153 (1991) 371-378 [
    pdf].
  15. A.L. Tchougréeff, I.A. Misurkin.
    Ferromagnetism of charge-transfer crystals: Curie temperature of organometallic ferromagnet.
    in Electron-Electron Correlation Effects in Low-Dimensional Conductors and Superconductors.
    A.A. Ovchinnikov and I.I. Ukrainskii Eds. Research Reports in Physics. Springer-Verlag, Berlin et al. 1991, p. 152-161.
  16. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Electronic structure and optical spectra of transition metal complexes via the effective hamiltonian method.
    in Electron-Electron Correlation Effects in Low-Dimensional Conductors and Superconductors.
    A.A. Ovchinnikov and I.I. Ukrainskii Eds. Research Reports in Physics. Springer-Verlag, Berlin et al. 1991, p. 106-115.
  17. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method.
    Theor. Chim. Acta 83 (1992) 389-416 [
    pdf].
  18. A.L. Tchougréeff, I.A. Misurkin.
    Intraatomic exchange and ferromagnetic interaction in metallocene-based donor-acceptor stacked crystals.
    Phys. Rev. B 46 (1992) 5357-5365 [
    pdf].
  19. A.L. Tchougréeff.
    Heisenberg Hamiltonian for Charge-Transfer Organometallic Ferromagnets.
    J. Chem. Phys. 96 (1992) 6026-6032 [
    pdf].
  20. A.L. Tchougréeff, I.A. Misurkin.
    Paramagnetic contribution to the magnetic susceptibility of Bechgaard salts.
    il Nuovo Cimento D 14 (1992) 833-842 [
    pdf].
  21. A.L. Tchougréeff, R. Hoffmann.
    Charge and Spin Density Waves in the Electronic Structure of Graphite. Application to Analysis of STM Images.
    J. Phys. Chem. 96 (1992) 8993-8998 [
    pdf].
  22. A.L. Tchougréeff, R. Hoffmann.
    Toward a Theory of the Room Temperature Organometallic Charge Transfer Ferromagnet.
    J. Phys. Chem. 97 (1993) 350-356 [
    pdf].
  23. I.A. Misurkin, A.L. Tchougréeff.
    Conductivity in Quasi-One-Dimensional Organic Metals. A New Approach.
    J. Chem. Phys. 100 (1994) 2223-2231 [
    pdf].
  24. A.L. Tchougréeff, Ju. V. Gulevich, I.A. Misurkin, I.P. Beletskaya.
    A Model for CO Insertion in Transition Metal Complexes.
    J. Organomet. Chem. 455 (1993) 261-270 [
    pdf].
  25. A.L. Tchougréeff.
    Quantum Mechanical Models for Organometallic reactivity.
    Int. J. Quant. Chem. 58 (1996) 67-84 [
    pdf].
  26. A.L. Tchougréeff.
    The Origin of Cooperativity in High-Spin Low-Spin Transitions in Molecular Crystals.
    Chem. Phys. Lett. 214 (1993) 627-630 [
    pdf].
  27. A.L. Tchougréeff, A.V. Soudackov, I.A. Misurkin, H. Bolvin, O. Kahn.
    High-Spin - Low-Spin Transitions in Fe(II) Complexes by an Effective Hamiltonian Method.
    Chem. Phys. 193 (1995) 19-26 [
    pdf].
  28. A.L. Tchougréeff.
    Quantum Mechanical Models in Catalysis.
    Izv. RAN Ser. Khim. (1996) 545-550 [ Russ. Chem. Bull. 4 (1996) 505-510] [
    pdf].
  29. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Calculations on Electronic Structure of Octahedral Hexaqua and Hexammino Complexes of First Row Transition Metals by the Effective Hamiltonian Method.
    Zh. Fiz. Khim. 68 (1994) 1256-1264 [ Russ. J. Phys. Chem. 68 (1994) 1135].
  30. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Calculations on Electronic Structure of Chlorine Complexes of First Row Transition Metals by the Effective Hamiltonian Method.
    Zh. Fiz. Khim. 68 (1994) 1264-1270 [ Russ. J. Phys. Chem. 68 (1994) 1142].
  31. A.L. Tchougréeff, I.A. Misurkin.
    Collectivized electrons of two-dimensional CuO2-layer in high-temperature superconductors.
    Zh. Fiz. Khim. 69 (1995) 487 [ Russ. J. Phys. Chem. 69 (1995) 442].
  32. A.L. Tchougréeff, I.A. Misurkin.
    Electronic structure of two-dimensional CuO2-layer in high-temperature superconductors.
    Zh. Fiz. Khim. 69 (1995) 655 [ Russ. J. Phys. Chem. 69 (1995) 593].
  33. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Crystal Field Splittings and Optical Spectra of Transition Metal - Mixed Ligand Complexes by Effective Hamiltoninan Method.
    Int. J. Quant. Chem. 57 (1996) 663-671 [
    dvi,ps,pdf ]
  34. A.L. Tchougréeff.
    Quantum Mechanical Models in Catalysis.
    Int. J. Quant. Chem. 57 (1996) 413-422 [
    pdf].
  35. A.L. Tchougréeff, M.B. Darkhovskii.
    Lattice relaxation and Order in the Low-Spin to High-Spin Transitions in Molecular Crystals.
    Int. J. Quant. Chem. 57 (1996) 903-912 [
    pdf].
  36. A.L. Tchougréeff.
    Lattice relaxation and Cooperativity in the Low-Spin to High-Spin Transitions in Molecular Crystals.
    Mol. Cryst. Liq. Cryst. 274 (1995) 17-23 [
    pdf].
  37. A.V. Soudackov, A.L. Tchougréeff, I.A. Misurkin.
    Ground State Multiplicities and d-d Excitations of Transition Metal Complexes by Effective Hamiltonian Method.
    Int. J. Quant. Chem. 58 (1996) 161-173 [
    pdf].
  38. A.L. Tchougréeff, I.A. Misurkin.
    Electronic structure of high-temperature superconductors.
    Khim. Fiz. 14 (1995) 155-176 [ Chem. Phys. Reports 14 (1995) 1246].
  39. A.L. Tchougréeff.
    Charge Density Wave State of Monolayers in Graphite Intercalation Compounds.
    J. Phys. Chem. 100 (1996) 14048-14055 [
    pdf].
  40. A.L. Tchougréeff, I.A. Misurkin.
    Electronic d-d transitions in copper ions as a source of optical absorbance in high-temperature superconductors.
    Zh. Fiz. Khim. 71 (1997) 1048-1051 [ Russ. J. Phys. Chem. 71 (1997)].
  41. A.L. Tchougréeff.
    d-d Spectra of Transition Metal Oxides by Effective Crystal Field Method.
    J. Mol. Catal. 119 (1997) 377-386 [
    pdf].
  42. A.L. Tchougréeff.
    Separation of Electronic Variables in Quantum Chemical Problems on Potential Energy Surfaces of Large Molecular Systems.
    Khim. Fiz. 16 (1997) No 6, 62-77 [Chem. Phys. Reports 16 (1997) 1035].
  43. A.L. Tchougréeff.
    Spin States of Iron(II) Heme as Related to CO and O2 Myoglobin Binding Kinetics.
    Khim. Fiz. 17 (1998) No 6, 163-167. [Chem. Phys. Reports. 17 (1998) No 6, 1241] [
    dvi-eng, ps-eng, dvi-rus, ps-rus].
  44. M.B. Darkhovskii, A.L. Tchougréeff.
    On unification of Quantum Chemistry and Molecular Mechanics. Potential Energy Surfaces of Transition Metal Complexes as Exemplified by Spin Transition in cis-[Fe(NCS)2(bipy)2].
    Khim. Fiz. 18 (1999) No 1, 73-79 [Chem. Phys. Reports 18 (1999) No 1, 149] [
    dvi-rus, ps-rus].
  45. A.M. Tokmachev, A.L. Tchougréeff.
    Effective Crystal Field for Calculation of d-Electron Excitations in Transition Metal Complexes.
    Khim. Fiz. 18 (1999) No 1, 80-87 [Chem. Phys. Reports. 18 (1999) No 1, 163] [
    dvi-rus, ps-rus].
  46. A.L. Tchougréeff.
    Effective Crystal Field Methodology as Used to Incorporate Transition Metals into Molecular Mechanics.
    in Molecular Modeling and Dynamics of Bioinorganic Systems. L. Banci, P. Comba (eds.) Kluwer, Dordrecht. (1997) p. 217 [
    pdf].
  47. M.G. Razumov, A.L. Tchougréeff.
    d-d Spectra of Transition Metal Oxides as Calculated in Cluster Approximation with use of Effective Crystal Field Method.
    Zh. Fiz. Khim. 74 (2000) 87-93 [Russ. J. Phys. Chem. 74 (2000)] [
    dvi-eng, ps-eng,html-eng].
  48. A.M. Tokmachev, A.L. Tchougréeff.
    Semiempirical analysis of molecular electronic structure with use of the APSLG electronic trial function.
    Zh. Fiz. Khim. 73 (1999) 347-357 [Russ. J. Phys. Chem. 73 (1999) 259] [
    dvi, ps].
  49. A.L. Tchougréeff.
    Group Functions, Loewdin Partition, and Hybrid QC/MM Methods for Large Molecular Systems.
    Phys. Chem. Chem. Phys. 1 (1999) 1051-1060 [
    pdf].
  50. A.M. Tokmachev, A.L. Tchougréeff.
    Method for calculation of electronic states of transition metal complexes containing chemically active ligands.
    Zh. Fiz. Khim. 74 (2000) 66-70 [Russ. J. Phys. Chem. 74 (2000) ] [
    dvi, ps].
  51. M.B. Darkhovskii, A.L. Tchougréeff.
    Interpretation and calculation on the angular overlap model parameters with use of the local effective crystal field method.
    Zh. Fiz. Khim. 74 (2000) 360-367 [Russ. J. Phys. Chem. 74 (2000)] [
    dvi, ps].
  52. A.M. Tokmachev, A.L. Tchougréeff, and I.A. Misurkin.
    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.
    J. Mol. Struct. THEOCHEM. 506 (2000) 17-34 [
    pdf].
  53. A.M. Tokmachev, A.L. Tchougréeff.
    Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure.
    J. Comp. Chem. 22 (2001) 752-764 [
    pdf].
  54. A.M. Tokmachev,A.L. Tchougréeff, and I.A. Misurkin.
    Semiempirical implementation of APSLG approach.
    Russ. J. Phys. Chem. 74 (2000) Suppl. 2 S201-S216 [
    ps, html].
  55. A.M. Tokmachev, A.L. Tchougréeff, and I.A. Misurkin.
    Ionization potentials within semiempirical APSLG approach.
    Int. J. Quant. Chem. 85 (2001) 109-117 [
    pdf].
  56. A.M. Tokmachev, A.L. Tchougréeff.
    Potential Energy Surfaces in Hybrid QM/MM Methods.
    Int. J. Quant. Chem. 84 (2001) 39-47
    doi: 10.1002/qua.1305 [ps, html, pdf].
  57. A.M. Tokmachev, A.L. Tchougréeff, and I.A. Misurkin.
    Effective Hamiltonian Approach to Catalytic Activity of Transition Metal Complexes.
    Int. J. Quant. Chem. 84 (2001) 99-109 [
    pdf].
  58. A.V. Sinitsky, M.B. Darkhovskii, A.L. Tchougréeff, and I.A. Misurkin.
    Effective Crystal Field for Trivalent First Transition Row Ions.
    Int. J. Quant. Chem. 88 (2002) 370-379 [
    pdf, html].
  59. A.M. Tokmachev,A.L. Tchougréeff.
    Generic Molecular Mechanics as Based on Local Quantum Description of Molecular Electronic Structure.
    Int. J. Quant. Chem. 88 (2002) 403-413 doi: 10.1002/qua.10178 [ps, figures, html, pdf].
  60. M.B. Darkhovskii, M.G. Razumov, I.V. Pletnev, and A.L. Tchougréeff.
    Hybrid molecular mechanics-effective crystal field method for modeling potential energy surfaces of transition metal complexes.
    Int. J. Quant. Chem. 88 (2002) 588-605 [pdf].
  61. A.L. Tchougréeff, A.M. Tokmachev.
    Physical Principles of Constructing Hybrid QM/MM Methods.
    J. Comp. Meth. Sci. Eng. 2 (2002) 309-314 [
    ps, html].
  62. A.L. Tchougréeff, A.M. Tokmachev.
    Deductive Molecular Mechanics of sp3 Carbon Atom.
    Int. J. Quant. Chem. 96 (2004) 175-184 [pdf].
  63. A.M. Tokmachev, A.L. Tchougréeff.
    Fast NDDO Method for Molecular Structure Calculations Based on Strictly Localized Geminals.
    J. Phys. Chem. A 107 (2003) 358-365 [pdf].
  64. A.L. Tchougréeff.
    SO(4) Group and Deductive Molecular Mechanics.
    J. Mol. Struct. THEOCHEM 630 (2003) 243-263 doi:10.1016/S0166-1280(03)00163-5 [pdf].
  65. M.B. Darkhovskii, I.V. Pletnev, and A.L. Tchougréeff.
    Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics. J. Comp. Chem. 24 (2003) 1703-1719 [pdf].
  66. A.L. Tchougréeff.
    Deductive Molecular Mechanics as Applied to Develop QM/MM Picture of Dative and Coordination Bonds J. Mol. Struct. THEOCHEM 632 (2003) 91-109 [pdf].
  67. A.L. Tchougréeff, A.M. Tokmachev.
    Physical Principles of Constructing Hybrid QM/MM Procedures.
    in Advanced Topics in Theoretical Chemical Physics J. Maruani, R. Lefebvre and E. Brandas (eds).
    Progress in Theoretical Chemistry and Physics Vol. 12 (2003) p. 207-246 Kluwer, Dordrecht [pdf].
  68. A.M. Tokmachev, A.L. Tchougréeff.
    Local Many-Electron States in Transition Metal Oxides and Their Surface Complexes.
    J. Sol. State Chem. 176 (2003) 633-645 doi:10.1016/S0022-4596(03)00411-0 [pdf, html].
  69. A.L. Tchougréeff, A.M. Tokmachev.
    Deductive Molecular Mechanics of sp3 Nitrogen Atom and Its Application to Analysis of a QM/MM Interface.
    Int. J. Quant. Chem. 100 (2004) 667-676 [pdf].
  70. M.B. Darkhovskii, A.L. Tchougréeff.
    Local effective crystal field combined with molecular mechanics. Improved QM/MM junction and application to Fe(II) and Co(II) complexes.
    J. Phys. Chem. A 108 (2004) 6351-6364 doi: 10.1021/jp036622z [pdf, html].
  71. A.L. Tchougréeff, A.M. Tokmachev.
    Group Functions Approach Based on the Combination of Strictly Local Geminals and Molecular Orbitals.
    Int. J. Quant. Chem. 106 (2006) 571-587 doi: 10.1002/qua.20795 [pdf, html].
  72. M.B. Darkhovskii, A.L. Tchougréeff.
    Molecular modeling of complexes of transition metal ions with open d-shell.
    Russ. Chem. J. 48 (2004) 93-103 [in Russian] [ps, html].
  73. A.M. Tokmachev, A.L. Tchougréeff.
    Transferability of Parameters of Strictly Local Geminals' Wave Function and Possibility of Sequential Derivation of Molecular Mechanics.
    J. Comp. Chem. 26 (2005) 491-505 doi: 10.1002/jcc.20188 [pdf, html].
  74. M.B. Darkhovskii, A.V. Soudackov, A.L. Tchougréeff.
    Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin-active iron(II) compounds.
    Theor. Chem. Acc. 114 (2005) 97-109 doi: 10.1007/s00214-005-0649-9 [pdf, figures, html].
  75. M.B. Darkhovskii, A.L. Tchougréeff.
    Molecular modeling of metal complexes with open d-shell.
    in Recent Advances in Theory of Chemical and Physical Systems J.-P. Julien, J. Maruani, and E. Brandas (eds).
    Progress in Theoretical Chemistry and Physics Vol. 15 (2006) p. 451-505 Kluwer, Dordrecht [pdf, figures, html].
  76. A.M. Tokmachev, A.L. Tchougréeff.
    Efficient Multipole Model and Linear Scaling of NDDO-Based Methods
    J. Phys. Chem. A 109 (2005) 7613-7620 [ps, pdf, html].
  77. M.B. Darkhovskii, A.M. Tokmachev, A.L. Tchougréeff.
    MNDO parameterized hybrid SLG/SCF method as used for molecular modeling of Zn(II) complexes
    Int. J. Quant. Chem. 106 (2006) 2268-2280 [ps, pdf, html].
  78. A.L. Tchougréeff.
    Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements.
    Int. J. Quant. Chem. 107 (2007) 2519-2538 [ps, pdf, html].
  79. A.L. Tchougréeff, A.M. Tokmachev, I. Mayer.
    Towards a possible ab initio molecular mechanics. Transferability of density matrix elements.
    Int. J. Quant. Chem. 107 (2007) 2539-2555 [pdf,html].
  80. A.L. Tchougréeff.
    Hybrid Methods of Molecular Modeling. -- Monograph, 346 p., Springer (2008).
    Series: Progress in Theoretical Chemistry and Physics, Vol. 17.
    [For availability issues click here to contact the Publisher.] For book review click here.
  81. A.L. Tchougréeff.
    New generation of semiempirical methods based on group function approximation.
    J. Struct. Chem. 48 (2007) S39-S62 [in Russian] [ps, html].
  82. A.L. Tchougréeff, R. Dronskowski.
    A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2.
    J. Comp. Chem. 29 (2008) 2220-2233 [pdf, html].
  83. A.L. Tchougréeff, R. Dronskowski.
    Nephelauxetic Effect Revisited.
    Int. J. Quant. Chem. 109 (2009) 2606-2621 [pdf].
  84. A.L. Tchougréeff, J.G. Ángyán.
    Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states.
    Int. J. Quant. Chem. 110 (2010) 454-475 [pdf].
  85. A.L. Tchougréeff, R. Dronskowski.
    Crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2. Analysis of numerical DoS and magnetic properties as related to band and spin-Hamiltonian models.
    Int. J. Quant. Chem. 111 (2011) 2490-2509 [
    pdf].
  86. A.V. Sinitskii, A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski.
    Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials.
    Phys. Chem. Chem. Phys. 11 (2009) 10983-10993
    doi: 10.1039/b908321a [pdf].
  87. A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski.
    Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis.
    Chem. Phys. Chem. 11 (2010) 384-388
    doi: 10.1002/cphc.200900770 [pdf].
  88. X.-H. Liu, R. Dronskowski, R. Glaum, A.L. Tchougréeff.
    Experimental and Quantum-Chemical Investigations of the UV/Vis Absorption Spectrum of Manganese Carbodiimide, MnNCN.
    Z. Allg. & Anorg. Chem. 636 (2010) 343-348 [
    pdf].
  89. A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski.
    A multipole model for the electron group functions method.
    J. Phys. Chem. A 113 (2009) 11406-11415 [
    pdf].
  90. X.-H. Liu, M. Speldrich, P. Kögerler, R. Dronskowski, A.L. Tchougréeff.
    Synthesis, Characterization and Quantum-Chemical Studies of Ni(CN)2MX (M = Rb, Cs; X = Cl, Br).
    Inorg. Chem. 49 (2010) 7414-7423
    doi: 10.1021/ic100599z [pdf].
  91. A.L. Tchougréeff, R. Dronskowski.
    On the Properties of the Longitudinal RVB State in the Anisotropic Triangular Lattice. Mean-Field RVB Analytical Results.
    arXiv:1008.0182 [
    pdf].
  92. H. Xiang, R. Dronskowski, B. Eck, and A.L. Tchougréeff.
    Electronic and magnetic structure of transition-metal carbodiimides by means of GGA+U theory.
    J. Phys. Chem. A 114 (2010) 12345-12352 [
    pdf].
  93. A.L. Tchougréeff, R. Dronskowski.
    d-d Spectra of Transition-Metal Carbodiimides and Hydrocyanamides as Derived from Many-Particle Effective Hamiltonian Calculations.
    J. Phys. Chem. A 115 (2011) 4547-4552 [
    pdf].
  94. A.V. Sinitskii, A.L. Tchougréeff, R. Dronskowski.
    Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials.
    Phys. Chem. Chem. Phys. 13 (2011) 13238-13246
    doi: 10.1039/c1cp20440h [pdf].
  95. V.L. Deringer, A.L. Tchougréeff, R. Dronskowski.
    Crystal Orbital Hamilton Population (COHP) Analysis as Projected from Plane-Wave Basis Sets.
    J. Phys. Chem. A 115 (2011) 5461-5466 [
    pdf].
  96. A. Zorko, P. Jeglič, A. Potočnik, D. Arčon, A. Balčytis, Z. Jagličić, X. Liu, A.L. Tchougréeff, R. Dronskowski.
    Unconventional Magnetism in Carbodiimide Analogue of Cupric Oxide.
    Phys. Rev. Lett. 107 (2011) 047208 [
    pdf].
  97. A.L. Tchougréeff, R. Dronskowski.
    Tentative Structural Features of a Gapped RVB State in the Anisotropic Triangular Lattice.
    arXiv:1111.7210 [
    pdf].
  98. A.L. Tchougréeff.
    Exchange parameters in the TCNE-based magnets as estmated with use of the Effective Hamiltonian Crystal Field method.
    arXiv:1112.1362 [
    pdf].
  99. X. Tang, M. Speldrich, A.L. Tchougréeff, R. Dronskowski. Syntheses, Crystal Structures and Magnetic Properties of Cr(NCNH2)4Cl2 and Mn(NCNH2)4Cl2.
    Z. Naturforsch. B 67 (2012) 1205-1211 [
    pdf].
  100. A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski.
    Resonance theory of catalytic action of transition metal complexes as exemplified by that of metal porphyrins in quadricyclane/norbornadiene isomerization.
    Int. J. Quant. Chem. 113 (2013) 1833–1846 [
    pdf].
  101. A.L. Tchougréeff, X. Liu, P. Müller, W. van Beek, U. Ruschewitz, R. Dronskowski.
    Structural Study of CuNCN and Its Theoretical Implications: A Case of a Resonating-Valence-Bond State?
    J. Phys. Chem. Lett. 3 (2012) 3360-3366 doi: 10.1021/jz301722b [pdf].
  102. I.V. Andreev, A.L. Tchougréeff, P. Kögerler, R.C. Rai.
    Magneto-optical behavior of polyoxometallates with ε-Keggin structure.
    Inorg. Chem. 53 (2014) 2892-2898 doi: 10.1021/ic402645g [pdf].
  103. A.L. Tchougréeff.
    Effective Hamiltonian Crystal Field for Magnetic Interactions in Polynuclear Transition Metal Complexes. Sequential Derivation and Exemplary Numerical Estimates.
    arXiv:1301.1036 [pdf].
  104. A.L. Tchougréeff, R. Dronskowski.
    c-a-ca Mean Field RVB Model of CuNCN Physics. Structure Manifestations of the RVB Transitions.
    arXiv:1304.2596 [pdf].
  105. A.L. Tchougréeff, R. Dronskowski.
    Effective Hamiltonian Crystal Field as Applied to Magnetic Exchange Parameters in μ-oxo-Bridged Cr(III) Dimers.
    J. Phys. Chem. A 117 (2013) 7980 - 7988 doi: 10.1021/jp404040c [pdf].
  106. A.L. Tchougréeff, R. Dronskowski.
    Low-Temperature Structure Anomalies in CuNCN. Manifestations of RVB Phase Transitions?
    J. Phys.: Condens. Matter 25 (2013) 435602 doi: 10.1088/0953-8984/25/43/435602 [pdf].
  107. S. Maintz, V.L. Deringer, A.L. Tchougréeff, R. Dronskowski.
    Analytic Projection from Plane-Wave and PAW Wavefunctions and Application to Chemical-Bonding Analysis in Solids.
    J. Comp. Chem. 34 (2013) 2557-2567 doi: 10.1002/jcc.23424 [pdf].
  108. A.L. Tchougréeff, R. Dronskowski.
    Mean-field RVB ground states of lattice models of CuNCN.
    Low Temp. Phys. 40 (2014) 92 - 104 doi: 10.1063/1.4850536 [pdf].
  109. P. Jacobs, A. Houben, A.L. Tchougréeff, R. Dronskowski.
    High-resolution neutron diffraction study of CuNCN: new evidence of structure anomalies at low temperature.
    J. Chem. Phys. 139 (2013) 224707 doi: 10.1063/1.4840555 [pdf].
  110. A.L. Tchougréeff, R. Dronskowski.
    Spin-liquid states in a copper-based material: the mysterious quantum phase CuNCN.
    Quantum Matter. 4 (2015) 63 - 68 doi:10.1166/qm.2014.1172 [pdf].
  111. A.L. Tchougréeff, A.V. Soudackov, J. van Leusen, P. Kögerler, K.-D. Becker, R. Dronskowski.
    Effective Hamiltonian Crystal Field: Present Status and Applications to Iron Compounds.
    Int. J. Quant. Chem. 116 (2016) Nº 4 282-294 doi: 10.1002/qua.25016.
  112. M. Herlitschke, A.L. Tchougréeff, A.V. Soudackov, B. Klobes, L. Stork, R. Dronskowski, R.P. Hermann.
    Magnetism and Lattice Dynamics of FeNCN compared to FeO.
    New J. Chem. 38 (2014) 4670 - 4677 doi: 10.1039/c4nj00097h [pdf].
  113. A.L. Tchougréeff, A.V. Soudackov.
    Effective Hamiltonian Crystal Field: Present Status and Application to Magnetic Interactions in Polynuclear Transition Metal Complexes.
    Russ. J. Phys. Chem. 88 (2014) Nº 11, 1904 - 1913 doi: 10.1134/S0036024414110053 [in English] 1721 - 1731 [in Russian] [pdf].
  114. P. Jacobs, A. Houben, W. Schweika, A.L. Tchougréeff, R. Dronskowski.
    A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder-diffraction data.
    J. Appl. Cryst., 48 (2015) Nº 6 1627 - 1636 doi: 10.1107/S1600576715016520.
  115. A.L. Tchougréeff.
    Several Stories from Theoretical Chemistry with some Russian Flavor and Implications for Theorems of Chemistry, Vagueness of Its Concepts, Fuzziness of Its Definitions, Iconicity of Its Language, and Peculiarities of Its Nomenclature.
    Int. J. Quant. Chem., 116 (2016) Nº 3 137-160 doi: 10.1002/qua.25050
  116. A.M. Tokmachev, A.L. Tchougréeff, R. Dronskowski.
    Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology.
    Theor. Chem. Acc. 134 (2015) Nº 10, 115 doi: 10.1007/s00214-015-1720-9.
  117. S. Maintz, V.L. Deringer, A.L. Tchougréeff, R. Dronskowski.
    LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT.
    J. Comp. Chem., 37 (2016) 1030 - 1035 doi: 10.1002/jcc.24300.
  118. A.L. Tchougréeff, R. Dronskowski.
    Two Theorems about C2 and Some More.
    Mol. Phys., 114 (2016) Nº 7-8, 1423 - 1444 doi: 10.1080/00268976.2016.1158422.
  119. E.A. Plekhanov, A.L. Tchougréeff.
    Resonating Valence Bonds in Chemistry and Solid State. in Handbook of Inorganic Chemistry. Vol. 5 - Theoretical Methods. R. Dronskowski ed. Wiley Interscience, 2017, accepted.
  120. A.L. Tchougréeff, R.P. Stoffel, A. Houben, P. Jacobs, R. Dronskowski, M. Pregelj, A. Zorko, D. Arčon, O. Zaharko.
    Atomic Motions in the Layered Copper Pseudochalcogenide CuNCN Indicative of a Quantum Spin-Liquid Scenario.
    J. Phys.: Cond. Matt. 29 (2017) 235701 doi: 10.1088/1361-648X/aa6e73.
  121. P. Jacobs, A. Houben, W. Schweika, A.L. Tchougréeff, R. Dronskowski.
    Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument.
    J. Appl. Cryst., 50, (2017) doi: 10.1107/S1600576717005398.
  122. I.V. Popov, A.L. Tchougréeff.
    Applying group functions to description of ionic liquids.
    Comp. Theor. Chem. Accepted doi: 10.1016/j.comptc.2017.04.001.
  123. A.L. Tchougréeff.
    Περι του στοιχειου του υδατος or Deductive Molecular Mechanics of Crystalline Water.
    AIP Conference Proceedings of Computational Chemistry symposium of 13-th ICCMSE Accepted.