Books
4. Chapter “Computational study of decomposition of organophosphorus compounds: Modeling of efficient catalysts” A. Michalkova, L. Gorb, J. Leszczynski, in the book “Molecular Materials with Specific Interactions – Modeling and Design,” Sokalski, W. A., (Ed.), Challenges and Advances in Computational Chemistry and Physics Series, Volume 4, Springer, 2007.
3. Chapter “Interaction of Model Organic Species and Explosives with Clay Minerals”. A. Michalkova, L. Gorb, J. Leszczynski. in Energetic Materials. Part 1: Decomposition, Crystal and Molecular Properties. Theoretical and Computational Chemistry. Eds. By P. A. Politzer and J. S. Murray. Vol 12 , pp. 341 – 388. Elsevier, 2003.
2. Chapter “Chemistry of the Liquid State: Current Trends in the Quantum-Chemical Modeling”. L. G. Gorb and J. Leszczynski, in “Current Trends in the Computational Chemistry: Review of Current Trends” Vol. 3, P. 179-213, World Scientific, 1999.
1. Chapter “Current Trends in Modeling the Interactions of DNA Fragments with Polar Solvents.” L. G. Gorb and J. Leszczynski, in “Computational Molecular Biology,” of ‘Theoretical and Computational Chemistry Book Series, , Vol. 8, .P.167-210, Elsevier, 1999.
Books of the Conference Proceeding
3. “Hydrogen Bonding and Tautomerism in Isolated and Hydrated DNA Bases,” L. Gorb and J. Leszczynski, in “Large-Scale Scientific Computations of Engineering and Environmental Problems II” of Notes on Numerical Fluid Mechanics Series, Vol. 73, Vieweg, pp. 328-334, 2000.
2. “Explosive Advances in Computational Chemistry – Applications of Parallel Computing in Biomedical and Material Science Research,” L. Gorb, I. Yanov, and J. Leszczynski, P. 18-31 in “Parallel Computing. Fundamentals & Applications”, Proceedings of the International Conference ParCo99, Imperial College Press, 2000.
1. “Water Assisted Reactions in Aqueous Solutions. In: Structure and Reactivity of Aqueous Solution,” J-L Rivail, S. Antonczak, C. Chipot, M. Ruiz-Lopez, L. G. Eds. C. J. Cramer, D. G. Truhlar. American Chemical Society, P.154 – 168, Washington, DC, 1994,.
Research Publications
132. T. Petrova, I. Tarabara, V. Palchikov, et al “Ethanolysis of N-substituted norbornane epoxyimides: Discovery of diverse pathways depending on substituent’s character” Org.&Bio. Chem.. 8(9), 2142-2157(2010).
131. A. Furmanchuk, O. Isayev , O. V. Shishkin, L. Gorb et al. “Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach” Phys. Chem.&Chem. Phys. 12(14), 3363-3375, 2010.
130. R. I. Zubatyuk, L. Gorb, O.V. Shishkin, et al. “Exploration of Density Functional Methods for One-Electron Reduction Potential of Nitrobenzenes” J. Comp. Chem. 31(1), 144-150, 2010.
129. Y. Kholod, E. N. Muratov, L. Gorb, et al. “Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds” Env. Sci. & Tech. 43, 24, 9208-9215, 2009.
128. Kosenkov D, Kholod YA, Gorb L, et al. “Effect of a pH Change on the Conformational Stability of the Modified Nucleotide Queuosine Monophosphate” J. Phys. Chem. A 113, 33, 9386-9395, 2009.
127. Kuz’min VE, Muratov EN, Artemenko AG, et al.”Consensus QSAR Modeling of Phosphor-Containing Chiral ACNE Inhibitors” QSAR & Combin. Sci. 28(6-7), 664-677, 2009.
126. O.V. Shishkin L. Gorb, J. Leszczynski. “Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study” Struct. Chem. 20, 4, 743-749, 2009.
125. M. Qasim, L. Gorb, D. Magers, et al. “Structure and reactivity of TNT and related species: Application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms” J. Hazard. Mat. 167, 1-3, 154-163, 2009.
124. Kosenkov, D; Kholod, Y; Gorb, L, et al. “Ab Initio Kinetic Simulation of Gas-Phase Experiments: Tautomerization of Cytosine and Guanine”. J. Phys. Chem B,113, 6140-6150 , 2009.
123. Palamarchuk, GV; Shishkin, OV; Gorb, L, et al. “Dependence of Deformability of Geometries and Characteristics of Intramolecular Hydrogen Bonds in Canonical 2 ‘-Deoxyribonucleotides on DNA Conformations”. J. Biomol.Struct. & Dyn. 26, 653-661, 2009.
122. Zubatyuk, RI; Shishkin, OV; Gorb, L, et al. “Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor” J. Phys.Chem. A, 113, 2943-2952, 2009.
121. Shishkin, OV; Konovalova, IS; Gorb, L, et al. “Novel type of mixed O-H center dot center dot center dot N/O-H center dot center dot center dot pi hydrogen bonds: monohydrate of pyridine”. Struct. Chem. 20, 37-41, 2009.
120. Close, DM; Crespo-Hernandez, CE; Gorb, L., et al. “Ionization Energy Thresholds of Microhydrated Adenine and Its Tautomers”. J. Phys. Chem. A 112, 12702- 119, 2008. .
119. Kholod, Y; Kosenkov, D; Okovytyy, S, Gorb, L. et al. “CL-20 photodecomposition: Ab initio foundations for identification of products”. Spectr. Chim. Act. A – 71, 230-237, 2008.
118. Kuz’min, VE; Muratov, EN; Artemenko, AG, Gorb L., et al.”The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study” J. Comp. Aid. Mol. Des., 22, 747-759, 2008.
117. Isayev, O; Gorb, L; Qasim, M, et al. “Ab initio molecular dynamics study on the initial chemical events in nitramines: Thermal decomposition of CL-20.” J. Phys. Chem. B, 112, 11005-11013, 2008.
118. Kuz’min, VE; Muratov, EN; Artemenko, AG, et al. “The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis”. Chemosphere, 72, 1373-1380, 2008.
117. Michalkova, A; Kosenkov, D; Gorb, L, et al. “Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+-1-methylcytosine water complexes.” J. Phys. Chem. B, 112, 8624-8633, 2008. .
116. Petrova, T; Okovytyy, S; Gorb, L, et al. “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.” J. Phys. Chem. A 112, 5224-5235, 2008.
115. Sukhanov, OS; Shishkin, OV; Gorb, L, et al. “Structure and hydrogen bonding in polyhydrated complexes of guanine.” Struct. Chem. 19, 171-180, 2008.
114. Close, DM; Crespo-Hernandez, CE; Gorb, L, et al. Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine. J. Phys. Chem. A, 112, 4405-4409, 2008.
113. Isayev, O; Furmanchuk, A; Gorb, L, et al. “Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes” Chem. Phys. Lett., 451,: 147-152, 2008.
112. Kosenkov, D; Gorb, L; Shishkin, OV, e al. “Tautomeric equilibrium, stability, and hydrogen bonding in 2 ‘-deoxyguanosine monophosphate complexed with Mg2+.” J. Phys. Chem. B, 112, 150-157, 2008.
111. Shishkin, OV; Palarnarchuk, GV; Gorb, L, et al. “Opposite charges assisted extra strong C-H center dot center dot center dot O hydrogen bond in protonated 2′-deoxyadeno sine monophosphate” Chem. Phys. Lett. 452, 198-205, 2008.
110. Qasim, MM; Moore, B; Taylor, L, Gorb L., et al. “Structural characteristics and reactivity relationships of nitroaromatic and nitramine explosives – A review of our computational chemistry and spectroscopic research.” : Intern. J. Mol. Sci. 8, 1234-1264, 2007.
109.Robinson, TL; Michalkova, A; Gorb, L, et al. “Hydrogen bonding of thymine and uracil with surface of dickite: An ab initio study.” J. Mol. Struct. 844, 48-58, 2007.
108.Poltev, VI; Gonzalez, E; Deriabina, A, et al. “Electron Correlated Ab Initio Study of Amino Group Flexibility for Improvement of Molecular Mechanics Simulations on Nucleic Acid Conformations and Interactions.” J. Bio. Phys., 33, 499-514, 2007.
107. Kholod, Y; Okovytyy, S; Kuramshina, G, et al. “An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra.” J. Mol. Struct., 843, 14-25, 2007.
106. Qasim, M; Kholod, Y; Gorb, L, et al. “Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.” Chemosphere 69, 1144-1150, 2007.
105. Dinadayalane, TC; Gorb, L; Simeon, T, et al. “Cumulative pi-pi interaction triggers unusually high stabilization of linear hydrocarbons inside the single-walled carbon nanotube.” Int. J. Qaunt. Chem., 107, 2204-2210
104. Isayev, O; Gorb, L; Leszczynski, J.,”Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?” J. Comp. Chem. 28, 1598-1609.
103. Crespo-Hernandez, CE; Close, DM; Gorb, L, et al. “Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues:” J. Phys. Chem. B Volume: 111 Issue: 19 Pages: 5386-5395
102. O. Isayev, L. Gorb, J. Leszczynski. “Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?” J. Comput. Chem., 28, 1598, 2007,.
101. O. Isayev, L. Gorb, I. Zilberberg, J. Leszczynski. “Electronic Structure and Bonding of {Fe(PhNO2)}6 Complexes: A Density Functional Theory Study,” J. Phys. Chem. A, 111, 3571, 2007.
100. R. I.Zubatyuk, Y. M. Volovenko, O. V. Shishkin, L. Gorb, J. Leszczynski. “Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone-Iminoenol Systems,” J. Org. Chem., 72, 725, 2007.
99. O. Isayev, A. Furmanchuk, O. V. Shishkin, L. Gorb, J. Leszczynski. “Are Isolated Nucleic Acid Bases Really Planar? A Car-Parrinello Molecular Dynamics Study” J. Phys. Chem. B, 111, 3476, 2007.
98. A. Michalkova, J. Martinez, O. A. Zhikol, L. Gorb, O. V. Shishkin, D. Leszczynska, and J. Leszczynski. “Theoretical Study of Adsorption of Sarin and Soman on Tetrahedral Edge Clay Mineral Fragments,”J. Phys. Chem. B, 110, 21175, 2006.
97. M. Mons, F. Piuzzi, I. Dimicoli, L. Gorb, and J. Leszczynski. “Near-UV Resonant Two-Photon Ionization Spectroscopy of Gas Phase Guanine: Evidence for the Observation of Three Rare Tautomers,” J. Phys. Chem. A, 110, 10921, 2006.
96. L. Gorb, R. Lutchyn, Yu. Zub, D. Leszczynska, J. Leszczynski. “The Origin of the Interaction of 1,3,5-Trinitrobenzene with Siloxane Surface of Clay Minerals,” J. Mol. Struct.-Theochem, 766, 151, 2006.
95. O.V. Shishkin, I.V. Omelchenko, M.V. Krasovska, R.I. Zubatyuk, L. Gorb and J. Leszczynski. “Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity,”J. Mol. Struct., 791, 158, 2006.
94. D.M. Close, C.E. Crespo-Hernandez, L. Gorb and J. Leszczynski.”Influence of Microhydration on the Ionization Energy Thresholds of Thymine: Comparisons of Theoretical Calculations with Experimental Values,”J. Phys. Chem. A, 110, 7485, 2006.
93. O. Isayev, B. Rasulev, L. Gorb, and J. Leszczynski. “Structure-Toxicity Relationships of Nitroaromatic Compounds,” Mol. Diver., 10, 233, 2006
92. Y. Kholod, S. Okovytyy, G. Kuramshina, M. Qasim, L. Gorb, J. Furey, P. Honea, H. Fredrickson, J. Leszczynski. “Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:40,50-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,” J. Mol. Struct., 794, 288, 2006.
91. O. V. Shishkin, G. V. Palamarchuk, L. Gorb, et al. “Intramolecular hydrogen bonds in canonical 2 ‘-deoxyribonucleotides: An atoms in molecules study,” J. Phys. Chem. B 110, 4413, 2006.
90. Y. Podolyan, L. Gorb, J. Leszczynski.”Rare tautomer hypothesis supported by theoretical studies: Ab initio investigations of prototropic tautomerism in the N-methyl-P base,” J. Phys. Chem. A 109, 10445, 2005.
89.L. Gorb L, A. Asensio, I. Tunon, et al. “The mechanism of formamide hydrolysis in water from ab initio calculations and simulations,” Chemistry-A European Journal. 11, 6743, 2005.
88. D.M. Close, C.E. Crespo-Hernandez, L. Gorb, et al.”The influence of microhydration on the ionization energy thresholds of uracil and thymine,” J. Phys. Chem. A 109 , 9279, 2005.
87. Michalkova A, Johnson LD, Gorb L, et al. “Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces” Intern. J. Quant. Chem. 105, 325, 2005.
86. V. I. Poltev, E. Gonzalez, A.S. Deriabina, et al.”Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results,” J. Mol. Struct.-Theochem, 729, 59, 2005.
85. L. Gorb, A. Kaczmarek, A. Gorb A, et al.”Thermodynamics and kinetics of intramolecular proton transfer in guanine. Post Hartree-Fock study,” J. Phys. Chem. B 109, 13770, 2005.
84. V.M. Bzhezovskii, N.N. Il’chenko, M.B. Chura et al.”An ab initio quantum-chemical study of C6H5S(O)CH3 and C6H5S(O)CF3“ Russian Journal Of General Chemistry. 75, 86, 2005.
83. L. Gorb, O. Shishkin, J .Leszczynski.”Charges of phosphate groups. A role in stabilization of 2 ‘-deoxyribonucleotides. A DFT investigation“J. Biomol. Struct & Dyn. 22, 441, 2005.
82. V.I. Poltev, T.I. Grokhlina, E. Gonzalez, A. Deriabina, A. Cruz, L. Gorb, J. Leszczynski, L.N. Djimant, A.N. Veselkov. “The Study of Three-Dimensional Structure of Caffeine Associates Using Computational and Experimental Methods,” J. Mol. Struct.-Theochem 709, 123, 2004.
81. W. Chin, M. Mons, F. Piuzzi, B. Tardivel, I. Dimicoli, L. Gorb, and J. Leszczynski. “Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate: Optical Spectroscopy and Quantum Mechanical Calculations,” J. Phys. Chem. A 108, 8237, 2004.
80. O.V. Shishkin, L. Gorb, O.A. Zhikol, J. Leszczynski. “Conformational Analysis of Canonical 2-Deoxyribonucleotides. 2. Purine Nucleotides,” J. Biomol. Struct. Dyn. 22, 227, 2004.
79. V.M. Bzhezovsky,N.N. Ilchenko, E.G. Kapustin, M.B. Chura, L.M. Yagupolskii, L. Gorb, and J. Leszczynski. “A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F),” Struct. Chem. 15, 527, 2004.
78. A. Kaczmarek, L. Gorb, A.J. Sadlej, and J. Leszczynski.”Sarin and Soman: Structure and Properties,” Struct. Chem. 15, 517, 2004.
77. L. Gorb, Y. Podolyan, P. Dziekonski, W.A. Sokalski, J. Leszczynski. „Double-Proton Transfer in Adenine-Thymine and Guanine-Cytosine Base Pairs. A Post-Hartree-Fock ab Initio Study,” J. Am. Chem. Soc. 126, 10119, 2004.
76. A. Michalkova, L. Gorb, O. A. Zhikol, J. Leszczynski. “Theoretical Study of Adsorption of Methyl tert-butyl Ether on the Substituted Tetrahedral Surface of Dickite,” Int. J. Quantum Chem. 100, 818, 2004.
75. C.E. Crespo-Hernandez, R. Arce, Y. Ishikawa, L. Gorb, J. Leszczynski, D.M. Close. “Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution.” J. Phys. Chem. A 2004, 108, 6373.
74. I. Zilberberg, M. Ilchenko, O. Isayev, L. Gorb, J. Leszczynski. “Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study,” J. Phys. Chem. A 108, 4878, 2004.
73. M.V. Zhigalko, O.V. Shishkin, L. Gorb, J. Leszczynski. “Out-of-Plane Deformability of Aromatic Systems in Naphthalene, Anthracene and Phenanthrene.
J. Mol. Struct. 693, 153. 2004.
72. A. Michalkova, M. Ilchenko, L. Gorb, J. Leszczynski. Theoretical Study of the Adsorption and Decomposition of Sarin on Magnesium Oxide J. Phys. Chem. B 108, 5294, 2004.
71. A. Michalkova, L. Gorb, M. Ilchenko, O. A. Zhikol, O. V. Shishkin, and J. Leszczynski. “Adsorption of Sarin and Soman on Dickite: An ab Initio ONIOM Study,”. J. Phys. Chem. B 108, 1918. 2004.
70. O. Shishkin, L. Gorb, O.A. Zhikol, J. Leszczynski. “Conformational Analysis of Canonical 2-Deoxyribonucleotides. 1. Pyrimidine Nucleotides,” J. Biomol. Struct. & Dynam., 21, 537, 2004.
69. D. Close, G. Forde, L. Gorb, J. Leszczynski. “Model Calculations of Radiation-Induced Damage in Thymine Derivatives,” Struct. Chem., 16, 451, 2003.
68. N. A. Anikin, V. L. Bugaenko, M. V. Frash, L. Gorb, J. Leszczynski. “Localized Basis Orbitals: Minimization of 2-Electron Integrals Array and Orthonormality of Basis Set,” J. Comput. Chem., 24, 1132, 2003.
67. Y. Podolyan, L. Gorb, J. Leszczynski. “Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations,” Int. J. Mol. Sci., 4, 410, 2003.
66. O.V. Shishkin, L. Gorb, A.V. Luzanov, M. Elstner, S. Suhai, J. Leszczynski. “Structure and Conformational Flexibility of Uracil: A Comprehensive Study of Performance of the MP2, B3LYP and SCC-DFTB Methods,” J. Mol. Struct. (Theochem), 625, 295, 2003.
65. G. Forde, L. Gorb, O. Shishkin, A. Flood, C. Hubbard, G. Hill, J. Leszczynski. “Molecular Structure and Properties of Protonated and Methylated Derivatives of Cytosine,” J. Biomol. Struct. & Dynam., 20, 819, 2003.
64. “cis-Diamminedichloropalladium and its Interaction with Guanine and Guanine-Cytosine Base Pair,” G. A. Hill, G. Forde, L. Gorb, J. Leszczynski, Int. J. Quant. Chem., 90, 1121, 2002.
63. G. Forde, A. Flood, L. Salter, G. Hill, L. Gorb, J. Leszczynski. “Theoretical ab Initio Study of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair,” J. Biomol. Struct. & Dynam., 20, 811, 2003.
62. O.S. Sukhanov, O.V. Shishkin, L. Gorb, Y. Podolyan, J. Leszczynski. “Molecular Structure and Hydrogen Bonding in Polyhydrated Complexes of Adenine: A DFT Study,” J. Phys. Chem. B, 107, 2846, 2003.
61. O.V. Shishkin, K.Yu. Pichugin, L. Gorb, J. Leszczynski. “Structural Non-rigidity of Six-membered Aromatic Rings,” J. Mol. Struct., 616, 159, 2002.
60. O.V. Shishkin, O.S. Sukhanov, L. Gorb, and J. Leszczynski. “The Interaction of the Most Stable Guanine Tautomers with Water. The Structure and Properties of Monohydrates,” Phys. Chem. Chem. Phys., 4, 5359, 2002.
59. Y. Podolyan, L. Gorb, J. Leszczynski. “Double-Proton Transfer in the Formamidine-Formamide Dimer. Post-Hartree-Fock Gas-Phase and Aqueous Solution Study,” J. Phys. Chem. A, 106, 12103, 2002.
58. C. Cochran, G. Forde, G.A. Hill, L. Gorb, J. Leszczynski’. “cis-Diamminodichloronickel and its Interaction with Guanine and Guanine-Cytosine Base Pair,” Struct. Chem., 13, 133, 2002.
57. S. Okovytyy, L. Gorb, J. Leszczynski . A Reinvestigation of the Mechanism of Epoxidation of Alkenes by Peroxy Acids. A CASSCF and UQCISD Study. Tetrahedron Lett., 43, 4215, 2002
56. V. Pophristic, L. Goodman, L. Gorb, J. Leszczynski. Acetone n-Radical Cation Conformational Preference and Torsional Barrier, J. Chem. Phys. 116, 7049, 2002.
55. L. Gorb, Y. Podolyan, J. Leszczynski, W. Siebrand, A. Fernandez-Ramos, Z. Smedarchina. A Quantum-Dynamics Study of the Prototropic Tautomerism of Guanine and Its Contribution to Spontaneous Point Mutations in Escherichia Coli, Biopol. (Nuc. Acid Sci.). 61, 77, 2002.
54. Y. Podolyan, L. Gorb, A. Blue, J. Leszczynski. A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in Isolated and Hydrated Thiocytosine. J. Mol. Struct. (Theochem). 549, 101, 2001.
53. S. Okovytyy, L. Gorb, J. Leszczynski. New Insight on the Mechanism of 2 – Oxabicyclobutane Fragmentation. A High Level Ab Initio Study. Tetrahedron , 57, 1509, 2001
52. O. V. Shishkin, L. Gorb, J.Leszczynski. Conformational Flexibility of Pyrimidine Ring in Adenine and Related Compounds, Chem. Phys. Lett., 330, 603, 2000.
51. O. Shishkin, L. Gorb, P. Hobza, J. Leszczynski.Structural Nonrugidity of Nucleic Acid Bases. Post Hartree-Fock ab initio Study. J. Quant. Chem. 80 (2000) 1116.
50. L. Gorb, J. Gu, D. Leszczynska, J. Leszczynski. Interaction of Nitrobenzene with the Hydrated Basal Surface of Clay Minerals: An ab initio Study. Phys. Chem. and Chem Phys. 2 (2000) 5007.
49. J. Sponer, M. Sabat, L. Gorb, J. Leszczynski, B. Lippert, and P. Hobza, The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing. J. Phys. Chem. B. 104 (2000) 7535.
48. O. V. Shishkin, L. Gorb, J. Leszczynski. Modeling of the First Hydration Shell of Uracil and Thymine. J. Mol. Sci. 1 (2000) 17.
47. Z. Smedarchina, W. Siebrand, A. Fernandes-Ramos, L. Gorb, J. Leszczynski. A Direct-Dynamical Study of Proton Transfer Through Water Bridges in Guanine and 7-Azaindole. J. Chem. Phys. 112 (2000) 566-573.
46. L. Gorb, I. Yanov, J. Leszczynski. High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94. Parallel Computing. 26 (2000) 1043.
45. O. Shishkin, L. Gorb, J. Leszczynski. Does the Hydrated Cytosine Molecules Retain the Canonical Structure? A DFT Study. J. Phys. Chem. B. 104 (2000) 5357.
44. Y. Podolyan, L. Gorb, J. Leszczynski. Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree-Fock Study of the Energetics and Proton Affinities. J. Phys. Chem. A. 104 (2000) 7346.
43. J. Sponer, J. E. Sponer, L. Gorb, J. Leszczynski, B. Lippert. Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases: N6-metalated Adenine and N4-metalayed Cytosine. J. Phys. Chem. 103 (1999) 11406-11413.
42. D. M. Hovorun, L. Gorb, J. Leszczynski. From Nonplanarity of the Amino Group to the Structural Nonrigidity of the Molecule: A Post Hartree-Fock Ab Initio Study of 2-Aminoimidazole. Int. J. Quant. Chem. 75 (1999) 245-253.
41. L. Gorb, Y. Podolyan, J. Leszczynski. A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in Isolated and Monohydrated Cytosine and Isocytosine Molecules J. Mol. Struct. (Theochem). 487 (1999) 47-56.
40. L. Gorb, J. Jadzyn, K. W. Wojciechowski. Dielectric Polarization of 2-Pyrrolidinone Molecules in Benzene Solution. A Post-Hartee-Fock Quantum-Chemical Study. J. Polish . Chem. 73 (1999) 1549-1554.
39. L. G. Gorb, J. Leszczynski. Intermolecular Proton Transfer in Monohydrated Tautomers of Cytosine: an ab initio Post Hartree-Fock Study. Int. J. Quant. Chem. 70 (1998) 855.
38. L. G. Gorb, A. Korkin, J. Leszczynski. Post Hartree-Fock Study on Biologically Important Di- and Tripyrrolic Compounds – Precursors of Active Site of Phytochrome. J. Mol. Struct. (Theochem). 454 (1998) 217-229.
37. Jiande Gu, L. G. Gorb, and J. Leszczynski. A DFT Study on the Models of Bronsted Acid site of Zeolites Catalysts. Struct. Chemistry. 9 (1998) 319-326.
36. L. G. Gorb, J. Leszczynski. Geometry, Relative Stability and Intermolecular Proton Transfer in Mono-and Dihydrated Tautomers of Guanine: ab initio Post Hartry-Fock Study. J. Am. Chem. Soc. 120 (1998) 5027.
35. L. G. Gorb, E. V. Aksenenko, J. W. Adams, S. L. Larson, C. A. Weiss, D. Leszczynska and J. Leszczynski. Computational Design of Clay Minerals: Hydration of Mg-Exchange Cation Located in Ditrigonal Cavity J. Mol. Structure (Theochem). 425 (1998) 129-137.
34. L. G. Gorb, A. Korkin, J. Leszczynski, A. Varnek, F. Mark, K. Schaffner. Theoretical ab initio and Semiempirical Studies on Biologically Important di- and Oligopyrrolic Compounds. Pirromethenone and Biliverdine. J. Mol. Struct. (Theochem). 425 (1998) 137-146.
33. L. G. Gorb, J. Leszczynski. Ab initio Prediction of the Geometry, and IR Frequencies of the Mono- and Dihydrated Complexes of oxo-amino-Tautomers of Guanine. Int. J. Quant. Chem. 65 (1997) 759-766.
32. Ilchenko N.N., Serguchev Yu. A., Gorb L.G., Gutsulyak R.B. Ab Initio Calculations of the Molecular Chlorine to Acetylene Gaseous Phase Addition Mechanism. Teoreticheskaya i eksperimentalnaya khimiya, 33, N 3 (1997)133-135.
31. L. G. Gorb, J.-L. Rivail, V. Thery and D. Rinaldi. Modification of the Local Self-Consistent Field Method for Modelling Surface Reactivity of Covalent Solids Int. J. Quant. Chem. 30 (1996) 313 – 324.
30. A. Korkin, F. Mark, K. Schaffner, L. Gorb, J. Leszczynski. Theoretical ab initio and Semiempirical Studies of Biologically Important di- and Oligopyrrolic Compounds: Pyrromethene and Protonated Pyrromethene. J. Mol. Structure (Theochem ) 388 (1996) 121 -137.
29. L. G. Gorb, J. Jadzyn, K. W. Wojciechowski. Dielectric Poliarization of 2-Pyrrolidinone Molecules in Benzene Solution. A Quantum-Chemical Study. Computational Methods in Science in Technology. 2 (1996) 43-50.
27. Ilchenko N.N., Serguchev Y.A., Gorb L.G., Gutsuliak R.B., Britsun V.N. Quantum – Chemical Investigation of Mechanisms of the Reactions of Chlorine Addition to Acetylene. Calculations by MNDO-PM3-Method. Zhurnal Obshchej Khimii. 65, N 10(1995) 1705-1710.
27. L. G. Gorb, N. N. Ilchenko, V. V. Goncharuk. Quantum – Chemical Investigation of Lewis acid sites of Alpha-Al2O3. J. Mol. Catal. 98 (1995) 147-155.
26. L. G. Gorb, S. A. Ivashchenko, V. V. Goncharuk. MNDO-PM3 Investigation of Molecules and Ions Hydration.1. Geometry and Thermodynamic of H(H2O)+ Water Clusters. J. Mol. Struct. ( Theochem) 331 (1995) 235-244.
25. C. Chipot, L. G. Gorb, J. -L. Rivail. Proton Transfer in the Mono- and di-Hydrated Complexes of HF and HCl. A MP2/6-31+G** ab initio Study in the Self-Consistent Reaction Field Model of Solvation. J. Phys. Chem. 98 (1994) 1601-1607.
24. N. N. Ilchenko, L. G. Gorb, V. V. Goncharuk. The Application of ‘Pseudoatoms’ for Quantum – Chemical Simulation of Solids Surface with Hypervalence Coordination Environment. Alpha-Al2O3. J. Mol. Struct. (Theochem) 76 (1992) 17 – 24.
23. I. V. Chekman, L. G. Gorb, N. N. Ilchenko. Quantum – Chemical Modelling of the Cardiotonic Activity of the Substituted Phenilalkylamins. Proc. Acad. Sci. of Ukraine N5, (1993) 445.
22. N. N. Ilchenko, L. G. Gorb, V. V. Goncharuk. MINDO/3 Calculations of Geometrical Structure of the Lewis Acid sites on (0001) Alpha-Al2O3. Surface Sci. 274 (1992) 287 – 291.
21. Gorb L. G., Ilchenko N. N., Senchenya I. N., Goncharuk V. V., Kazansky V. B. Quantum – Chemical Study of the Interaction of Water Molecules with Bronsted Acid Sites of Alumosilicates. Kinet. Katal. 32,N5 (1991) 1114-1124.
20. Gorb L. G., Ilchenko N. N., Goncharuk V. V. Quantum – Chemical Investigation of the Geometrical Structure of HCl.nH2O (n=1-3) Complexes. Zhurn. Fiz. Chim. N.9.(1991) 2418-2421.
19. Gorb L. G., Ilchenko N. N., Goncharuk V. V. Quantum – Chemical Investigation of Lewis Acid Sites Models. Ukr. Chim. Zhurn. 57 (1991) 576.
18. Gorb L. G., Ilchenko N. N., Grebenuk A. G., Goncharuk V. V., Zhidomirov G. M. On the Chemical Nature of Lewis Acid Site of Dexydroxilated Alumino – Silicate Catalysts. Theor. Exper. Chim. N3 (1991) 383.
17. Ilchenko N. N., Grebenyuk A. G., Gorb L. G. Goncharuk V. V., Zhidomirov G. M. Cluster Quantum – Chemical Models of Hypervalent Coordination Surrounding of Atoms in the Aluminum Oxide Structure. Theor. Exp. Chim. 25, N5 (1989) 581.
16. Gorb L. G., Ilchenko N. N., Grebenyuk A. G., Abronin I. A. Modification of the GEOMO Program for the Calculation of the Solvation and Adsorption Complexes. Zhurn. Struct. Chim. 1989, 30, N4 (1989) 163.
15. Gorb L. G., Gun’ko V. M., Goncharuk V. V., Karachim S. A. Quantum – Chemical Investigation of the Nature of Al2O3 Adsorption and Catalytic Sites at Low Coverages. React. Kinet. Catal. Lett. 1989, 38, N1 (1989) 21.
14. Kasian L. I., Gorb L. G., Galapheeva M. A., Stepanova N. A., Minayev.E. N., Driuk V.G. Electronic Structure and Reactivity of 1-oxospyro(2,n)-alkenes. Zhurn. Org. Chem.
24, N2 (1988) 363.
13. Kasian L. I., Gorb L. G., Stepanova N. V., Zephirov N. S. Strenghts, Electronic Structure and Reactivity of Cyclic Olephines and Epoxy Compounds. Zhurn. Org. Chem. 22, N5 (1986) 893.
12. Gorb L. G., Abronin I. A., Goncharuk V. V. The Comparative Study of the Carbonium Ions Stabilization by the Charged Surface Site and Polar Solvent. Zhurn. Fiz. Chim. 59, N5, (1985) 1209.
11. Gorb L. G., Korsunov V. A., Litvinov V. P., Abronin I. A., Zhidomirov G. M. The Role Charge Transfer States in the Reactions of Electrophilic Substitution. Izv. AN SSSR, Ser. Chim. N5 (1984) 1079.
10. Gorb L. G., Karpov O. I., Batog A. E., Pakter M. K., Kozlova L. V. On the Possibillity of Algehyde Dimers Formation. Zhurn. Org. Chem. 20 (1984) 215.
9. Gorb L. G., Charchevnicova N. M., Abronin I. A., Zhidimirov G. M. On Mutual Correspondence of Different Methods of Calculation of Electrostatic Contribution into the Solvation Energy. Zhurn. Fiz. Chim. 58, N1 (1984) 3.
8. Abronin I. A., Gorb L. G., Litvinov V. P. Quantum Chemical Study of 1,2-Proton Shift in Protonated Five-Membered Aromatic Heterocycles. Chem. Heterocycl. Comp. N9 (1984) 1186.
7. Gorb L. G., Morozova I. M., Belen’kij L. I., Abronin I. A. The Relationship between Activity and Selectivity in the Reactions of Electrophilic Substitution. 4. Mechanism of the Electronic Effects Transition. Izv. AN SSSR, Ser. Chim., N9 (1983) 1978.
6. Gorb L. G., Morozova I. M., Belen’kij L. I., Abronin I. A. The Relationship between Activity and Selectivity in the Reactions of Electrophilic Substitution. 3. Electronic Effects of Substituters. Izv. AN SSSR, Ser. Chim. N4 (1983) 828.
5. Gorb L. G., Litvinov V. P., Abronin I. A Quantun – Chemical Investigation of the Influence of the Solvent on the Electronic Structure and Reactivity of the Molecules. 5. The Influence of Ionic Association on Acidic – Catalyzed H-D-Exchange in Toluene. Izv. AN SSSR, Ser. Chim. N3 (1983) 560.
4. Gorb L. G., Abronin I. A., Zhidomirov G. M. Quantum – Chemical Investigation of the Influence of the Solvent on the Electron Structure and Reaction Ability of the Molecules. 4. The Influence of Ionic Association and Dielectric Continuum on the Energetics of the 1,2-Proton Shift. Izv. AN SSSR, Ser. Chim., N12. (1982 ) 2647.
3. Gorb L. G., Abronin I. A., Levin D. Z., Demidova H. K., Mortikov E. C. Quantum – Chemical and Experimental Studies of a Cyclization of Acetylene. Izv. AN SSSR, Ser. Chim., N11. (1982 ) 2623.
2. Pakter M. K., Gorb L. G., Nikonova L. P., Shologon I. M. The Characteristics of the Reactivity of Epoxy – Compounds. Proc. Ukr. Acad. Sci. 8 (1981) 48.
1. Abronin I. A., Gorb L. G. Druk V. G. Sheremet V. I., Solomko Z. F., Kremlev M. M. Clorination of 4-Methyl- 8-methoxy-2,3-dihydro- 1H-1.5-benzodiazepin-2-on. Chem. Heterocycl. Comp. N9 (1981) 1272.