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Jerzy Leszczynski, Ph.D.
Professor of Chemistry and President’s Distinguished Fellow
(601) 979-3482
jerzy@ccmsi.us

 

Education:

Ph.D., Chemistry, 1975, Technical University of Wroclaw, Wroclaw, Poland

M.S., Chemistry, 1972, Technical University of Wroclaw, Wroclaw, Poland

 

Research Interests: Computational Quantum Chemistry

 

Area of interest: Nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, tautomerism of classical and non-classical nucleic acid bases, surface chemistry, atmospheric chemistry. Dr. Jerzy Leszczynski's research activities has to a large extent been possible due to consecutive support from the Army High Performance Computing Research Center (AHPCRC) and access to its facilities. An important component of these facilities is the Computational Modeling Laboratory. Since 1998 Dr. Leszczynski directs Computational Center for Molecular Structure and Interactions (NSF-CREST Center).

 

Selected activities:

 

1. Organization of the annual (since 1992) international Conference on Current Trends in Computational Chemistry (CCTCC);

 

2. Editing a book series: "Computational Chemistry: Reviews of Current Trends", World Scientific Publishing Co.;

 

3. Editing "Structural Chemistry";

 

4. Organization of the annual (since 2001) Southern School on Computational Chemistry (SSCC).

 

Publications (last 3 years)

 

1.       Chapter “Computer Simulation of Fullerenes and Fullerites,” I. Yanov and J. Leszczynski, pages 85-118 in the book “Computational Materials Science,” J. Leszczynski (Editor), in the series “Theoretical and Computational Chemistry,” Vol. 15, Elsevier, 2004.

 

2.       Chapter “Clusters, the Intermediate State of Matter,” S. Roszak and J. Leszczynski, pages 67-84 in the book “Computational Materials Science,” J. Leszczynski (Editor), in the series “Theoretical and Computational Chemistry,” Vol. 15, Elsevier, 2004.

 

 

3.       “H···σ Interactions – an ab Initio and ‘Atoms in Molecules’ Study,” J.J. Szymczak, S.J. Grabowski, S. Roszak, J. Leszczynski, Chem. Phys. Lett., 393, 81, 2004.

 

4.       “Nature of X-H+δ···-δH-Y Dihydrogen Bonds and X-H···σ Interactions,” S.J. Grabowski, W.A. Sokalski, J. Leszczynski, J. Phys. Chem. A, 108, 5823, 2004.

 

5.       “Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; -Electron Delocalization of Its Dimers-DFT and MP2 Calculations,” S.J. Grabowski, A.T. Dubis, D. Martynowski, M. Glowka, M. Palusiak, J. Leszczynski, J. Phys. Chem. A, 108, 5815, 2004.

 

6.       “The Micro-Solvation of Na+: Theoretical Study of Bonding Characteristics in Weakly Bonded ArnNa+ (n = 1–8) Clusters,” K. T. Giju, S. Roszak, R. W. Gora, J. Leszczynski, Chem. Phys. Lett., 391, 112, 2004.

 

7.       “Hydrogen Bonding in 5-Bromouracil-Adenine-5-Bromouracil-Adenine (T+AT+A) Tetrads,” J. Gu, J. Wang, J. Leszczynski, J. Phys. Chem. B, 108, 9277, 2004.

 

8.       “Out-of-Plane Deformability of Aromatic Systems in Naphthalene, Anthracene and Phenanthrene,” M.V. Zhigalko, O.V. Shishkin, L. Gorb, J. Leszczynski, J. Mol. Struct., 693, 153, 2004.

 

9.       “Quantum Chemical Studies of Neutral, and Ionized DyX, DyX2, and DyX3 Species (X = F, Cl, Br, I) and the Implications for the Mass Spectra of Gaseous DyX3,” J. Saloni, S. Roszak, K. Hilpert, M. Miller, J. Leszczynski, Eur. J. Inorg. Chem., 6, 1212, 2004.

 

10.   “Monomer Basis-Set Truncation Effects in Calculations of Interaction Energies: A Model Study,” A. Kaczmarek, A. J. Sadlej, J. Leszczynski, J. Chem. Phys., 120, 7837, 2004.

 

11.   “A Theoretical Study of the Ring-Opening of Metallacyclobutene Derived from the Addition of Acetylene to Molybdenum Alkylidenes,” Y. Sheng, Y.-D. Wu, J. Leszczynski, Organometallics, 23, 3189, 2004.

 

12.   “Cooperative Effects: Stabilization of the Isoguanine Trimer,” J. Gu, J. Wang, J. Leszczynski, J. Phys. Chem. B, 108, 8017, 2004.

 

13.   “A New Approach for Calculations of the Second-Order Magnetic Properties: Magnetic Susceptibility,” S. I. Okovytyy, E. O. Voronkov, V. V. Rossikhin, O. K. Balalayev, J. Leszczynski, J. Phys. Chem. A, 108, 4930, 2004.

 

14.   “Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study,” I. Zilberberg, M. Ilchenko, O. Isayev, L. Gorb, J. Leszczynski, J. Phys. Chem. A, 108, 4878, 2004.

 

15.   “Theoretical Study of the Adsorption and Decomposition of Sarin on Magnesium Oxide,” A. Michalkova, M. Ilchenko, L. Gorb, J. Leszczynski, J. Phys. Chem. B, 108, 5294, 2004.

 

16.   “Sn2BrxI4-x(g) and Sn2BryI3-y+ (x = 0-4, y = 0-3) Species: Mass Spectrometric Evidence and Quantum-Chemical Studies,” J. Saloni, S. Roszak, M. Miller, K. Hilpert, J. Leszczynski, J. Phys. Chem. A, 108, 2418, 2004.

 

17.   “Is a π···H+···π Complex Hydrogen Bonded?” S. J. Grabowski, W.A. Sokalski, J. Leszczynski, J. Phys. Chem. A, 108, 1806, 2004.

 

18.   “Principles of Magnetodynamic Chemotherapy,” M. Babincova, D. Leszczynska, P. Sourivong, P. Babinec, J. Leszczynski, Med. Hypotheses, 62, 375, 2004.

 

19.   “Strong Dihydrogen Bonds – ab Initio and Atoms in Molecules Study,” S.J. Grabowski, T.L. Robinson, J. Leszczynski, Chem. Phys. Lett., 386, 44, 2004.

 

20.   “Microsolvation of N2H+: The Nature of Interactions in N2H+–(H2)n (n=1-14) Complexes,” Y.H. Sheng, S. Roszak, J. Leszczynski, J. Chem. Phys., 120, 4324, 2004.

 

21.   “Intermolecular Interactions in Solution: Elucidating the Influence of the Solvent,” R.W. Gora, W. Bartkowiak, S. Roszak, J. Leszczynski, J. Chem. Phys., 120, 2802, 2004.

 

22.   “Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans,” Y.H. Sheng, J. Leszczynski, Collect. Czech. Chem. Commun., 69, 47, 2004.

 

23.   “TDDFT Investigation on Nucleic Acid Bases: Comparison with Experiments and Standard Approach,” M.K. Shukla, J. Leszczynski, J. Comp. Chem., 25, 768, 2004.

 

24.   “Investigation of Hydrogen Bonding and Self-association in Neat HCONH2 and the Binary Mixture (HCONH2 + CH3OH) by Concentration Dependent Raman Study and ab Initio Caclulations,” A.K. Ojha, S.K. Srivastava, J. Koster, M.K. Shukla, J. Leszczynski, B.P. Asthana, W. Kiefer, J. Mol. Struct., 689, 127, 2004.

 

25.   “Adsorption of Sarin and Soman on Dickite: An ab Initio ONIOM Study,” A. Michalkova, L. Gorb, M. Ilchenko, O. A. Zhikol, O. V. Shishkin, and J. Leszczynski, J. Phys. Chem. B, 108, 1918, 2004.

 

26.   “Activation Barriers and Rate Constants for Hydration of Platinum and Palladium Square-Planar Complexes: An ab Initio Study,” J.V. Burda, M. Zeizinger, J. Leszczynski, J. Chem. Phys., 120, 1253, 2004.

 

27.   “C1—C2 Bond Cleavage in Vinylidenecyclopropanes: Theoretical Density Functional Theory Study,” N.U. Zhanpeisov, K. Mizuno, M. Anpo, J. Leszczynski, Int. J. Quantum Chem., 96, 343, 2004.

 

28.   “Ab Initio Study of Dissolution Reactions of Five-Membered Aluminosilicate Framework Rings,” H. Xu, J.S.J. van Deventer, S. Roszak, J. Leszczynski, Int. J. Quantum Chem., 96, 365, 2004.

 

29.   “Electron Transport Throughout the DNA Base Pair,” I. Yanov, J. Leszczynski, Int. J. Quantum Chem., 96, 436, 2004.

 

30.   “Conformational Analysis of Canonical 2-Deoxyribonucleotides. 1. Pyrimidine Nucleotides,” O. Shishkin, L. Gorb, O.A. Zhikol, J. Leszczynski, J. Biomol. Struct. & Dynam., 21, 537, 2004.

 

31.   Chapter “Excited States of Nucleic Acid Bases,” M.K. Shukla and J. Leszczynski, pages 249-344 in the book “Computational Chemistry: Reviews of Current Trends,” Vol. 8, World Scientific, 2003.

 

32.   Chapter “Interactions of Model Organic Species and Explosives with Clay Minerals,” A. Michalkova, L. Gorb and J. Leszczynski, pages 341-388  in Energetic Materials  of Theoretical and Computational Chemistry Book Series, Vol. 12, Elsevier, 2003.

 

33.   “Betaine Dyes: Molecular Structure and Barriers for Internal Rotations,” W. Niewodniczanski, W. Bartkowiak, J. Leszczynski, Annals Pol. Chem. Soc., 2, 894, 2003.

 

34.   “Isotopic Dilution, Self-association, and Raman Non-coincidence in the Binary System (CH3)2C=O+(CD3)2C=O Reinvestigated by Polarized Raman Measurement and ab Initio Calculations,” S.K. Srivastava, A.K. Ojha, J. Koster, M.K. Shukla, J. Leszczynski, B.P. Asthana, W. Kiefer, J. Mol. Struct., 661, 11, 2003.

 

35.   “Nonplanarity at Tri-coordinated Aluminum and Gallium: Cyclic Structures for X3Hnm (X = B, Al, Ga),” G. N. Srinivas, A. Anoop, E. D. Jemmis, T. P. Hamilton, K. Lammertsma, J. Leszczynski, H. F. Schaefer, III, J. Am. Chem. Soc., 125, 16397, 2003.

 

36.   “Tricyclo[2.2.0.01,3]hexane: a New Hypothetical Molecule With Only One Inverted Carbon Atom,” H. Dodziuk, G. Dolgonos, J. Leszczynski, Tetrahedron, 59, 10013, 2003.

 

37.   “Isoguanine: From Base Pair to Tetrad,” J. Gu, J. Leszczynski, J. Phys. Chem. A, 107, 9447, 2003.

 

38.   “How Strong Can the Bend Be on a DNA Helix from Cisplatin? DFT and MP2 Quantum Chemical Calculations of Cisplatin-Bridged DNA Purine Bases,” J.V. Burda, J. Leszczynski, Inorg. Chem., 42, 7162, 2003.

 

39.   “Theoretical Study of the Two-Photon Absorption in Photochromic Fulgides,” R. Zalesny, W. Bartkowiak, J. Leszczynski, J. Lumin., 105, 111, 2003.

 

40.   “DFT Strudy of the Reaction Proceeding in the Cytidine Deaminase,” P. Kedzierski, W. A. Sokalski, H. Cheng, J. Mitchell, J. Leszczynski, Chem. Phys. Lett., 381, 660, 2003.

 

41.   “Interaction Energies in Stacked DNA Bases? How Important are Electrostatics?” G. Hill, G. Forde, N. Hill, W.A. Lester, W.A. Sokalski, J. Leszczynski, Chem. Phys. Lett., 381, 729, 2003.

 

42.   “Isotopic Dilution, Self-association, and Raman Non-coincidence in the Binary System (CH3)2C=O + (CD3)2C=O Reinvestigated by Polarized Raman Measurement and ab Initio Calculations,” Sunil K. Srivastava, Animesh K. Ojha, J. Koster, M.K. Shukla, J. Leszczynski, B.P. Asthana, W. Kiefer, J. Mol. Struct., 661, 11, 2003.

 

43.   “Model Calculations of Radiation-Induced Damage in Thymine Derivatives,” D. Close, G. Forde, L. Gorb, J. Leszczynski, Struct. Chem., 16, 451, 2003.

 

44.   “A DFT and MP2 Study on the Molecular Structure and Vibrational Spectra of Halogesubstituted Phosphoryl and Thiophosphoryl Compounds,” Y. Sheng, R. Venkatraman, J.S. Kwiatkowski, J. Majewska, J. Leszczynski, Struct. Chem., 14, 511, 2003.

 

45.   “Molecular Properties of Protonated Homogeneous and Mixed Carbon Oxide and Carbon Dioxide Clusters,” J.J. Szymczak, S. Roszak, R.W. Gora, J. Leszczynski, J. Chem. Phys., 119, 6560, 2003.

 

46.   “Network Visualization System for Computational Chemistry,” M. Kozhin, I. Yanov, J. Leszczynski, J. Comput. Chem., 24, 1678, 2003.

 

47.   “Theoretical Study of Binding of Hydrated Zn(II) and Mg(II) Cations to 5'-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA,” N. Gresh, J.E. Sponer, N. Spackova N, J. Leszczynski, J. Sponer, J. Phys. Chem. B, 107, 8669, 2003.

 

48.   “Bound and Continuum Vibrational States of the Bifluoride Anion,” V. Spirko, M. Sindelka, R.N. Shirsat, J. Leszczynski, Chem. Phys. Lett., 376, 595, 2003.

 

49.   “Electronic Spectra, Excited-State Geometries, and Molecular Electrostatic Potentials of Hypoxanthine: A Theoretical Investigation,” M. K. Shukla, J. Leszczynski, J. Phys. Chem. A, 107, 5538, 2003.

 

50.   “Isoguanine Complexes: Quintet versus Tetrad,” J. Gu, J. Leszczynski, J. Phys. Chem. B, 107, 6609, 2003.

 

51.   “The Influence of N7 Guanine Modifications on the Strength of Watson-Crick Base Pairing and Guanine N1 Acidity: Comparison of Gas-Phase and Condensed-Phase Trends,” J. V. Burda, J. Sponer, J. Hrabakova, M. Zeizinger, J. Leszczynski, J. Phys. Chem. B, 107, 5349, 2003.

 

52.   “Covalent Chemistry and Conformational Dynamics of Topologically Chiral Amide-Based Molecular Knots,” O. Lukin, W. M. Muller, U. Muller, A. Kaufmann, C. Schmidt, J. Leszczynski, F. Vogtle, Chem. Eur. J., 9, 3507, 2003.

 

53.   “Unique Tertiary and Neighbor Interactions Determine Conservation Patterns of Cis Watson–Crick A/G Base-pairs,” J. Sponer, A. Mokdad, J.E. Sponer, N. Spackova, J. Leszczynski, and N.B. Leontis, J. Mol. Biol., 330, 967, 2003.

 

54.   “Localized Basis Orbitals: Minimization of 2-Electron Integrals Array and Orthonormality of Basis Set,” N. A. Anikin, V. L. Bugaenko, M. V. Frash, L. Gorb, J. Leszczynski, J. Comput. Chem., 24, 1132, 2003.

 

55.   “Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations,” Y. Podolyan, L. Gorb, J. Leszczynski, Int. J. Mol. Sci., 4, 410, 2003.

 

56.   “Recurrence Plot Analysis of Nonlinear Vibrational Dynamics in H3+ Molecule,” P. Babinec and J. Leszczynski, Chaos Soliton Fract., 17, 981, 2003.

 

57.   “Photochemical syn-anti Isomerization Reactions in N-Hydroxyisocytosines-An Experimental Matrix Isolation and Theoretical Study,” L. Lapinski, M. J. Nowak, J. S. Kwiatkowski, J. Leszczynski, Photochem. Photobiol., 77, 243, 2003.

 

58.   “Structure and Conformational Flexibility of Uracil: A Comprehensive Study of Performance of the MP2, B3LYP and SCC-DFTB Methods,” O.V. Shishkin, L. Gorb, A.V. Luzanov, M. Elstner, S. Suhai, J. Leszczynski, J. Mol. Struct. (Theochem), 625, 295, 2003.

 

59.   “Molecular Structure and Properties of Protonated and Methylated Derivatives of Cytosine,” G. Forde, L. Gorb, O. Shishkin, A. Flood, C. Hubbard, G. Hill, J. Leszczynski, J. Biomol. Struct. & Dynam., 20, 819, 2003.

 

60.   “Theoretical ab Initio Study of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair,” G. Forde, A. Flood, L. Salter, G. Hill, L. Gorb, J. Leszczynski, J. Biomol. Struct. & Dynam., 20, 811, 2003.

 

61.   “Molecular Structure and Hydrogen Bonding in Polyhydrated Complexes of Adenine: A DFT Study,” O.S. Sukhanov, O.V. Shishkin, L. Gorb, Y. Podolyan, J. Leszczynski, J. Phys. Chem. B, 107, 2846, 2003.

 

62.   “A Quantum Chemical Study of Tricyclo[3.2.0.01,3]heptane: A New Hypothetical Molecule with Unusual Spatial Structure. Similarities and Differences with Synand Anti-tricyclo[3.2.0.02,4]heptanes,” H. Dodziuk, G. Dolgonos and J. Leszczynski, Tetrahedron, 59, 2561, 2003.

 

63.   “Relation between Bond-Length Alternation and Two-Photon Absorption of a Push–Pull Conjugated Molecules: A Quantum-Chemical Study,” W. Bartkowiak, R. Zalesny and J. Leszczynski, Chem. Phys., 287, 103, 2003.

 

64.   “A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes,” Y. Sheng, J. Leszczynski, Collect. Czech. Chem. Commun., 68, 489, 2003.

 

65.   “Ab Initio Studies of the Microsolvation of Ions,” S. Roszak and J. Leszczynski, J. Phys. Chem. A, 107, 949, 2003.

 

66.   “Nonempirical Analysis of the Catalytic Activity of the Molecular Environment — Optimal Static and Dynamic Catalytic Fields for Double Proton Transfer in Formamide-Formamidine Complex,” P. Dziekonski, W.A. Sokalski, Y. Podolyan, J. Leszczynski, Chem. Phys. Lett., 367, 367, 2003.

 

67.   Chapter “Imperfect Fullerene Molecules. An ab initio Study,” I. Yanov and J. Leszczynski, pages 247-250, in the book “Molecular Low Dimensional and Nanostructured Materials for Advanced Applications,” A. Graja, B.R. Bulka and Kajzar (Editors), in the NATO ASI series “Mathematics, Physics and Chemistry”, Kluwer Academic Publishers, 2002.

 

68.   “Potential Energy Surface and ro-Vibrational Energies of Ne+3 in the Ground Electronic State,” M. Sindelka, V. Spirko, J. Urban, P. Mach, J. Leszczynski, Int. J. Quant. Chem., 90, 1232, 2002.

 

69.   “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.

 

70.   “Structural Non-rigidity of Six-membered Aromatic Rings,” O.V. Shishkin, K.Yu. Pichugin, L. Gorb, J. Leszczynski, J. Mol. Struct., 616, 159, 2002.

 

71.   “Physical Nature of Catalytic Effects of Si → Al Substitutions in ZMS-5 Zeolite for Propylene Protonation Reaction,” P. Dziekonski, W.A. Sokalski, B. Szyja, J. Leszczynski, Chem. Phys. Lett., 364, 133, 2002.

 

72.   “Vibrational Analysis of Isobutene and Isobutene-d8: A Hartree-Fock and Post Hartree-Fock Quantum Chemiscal Investigation,” M.K. Shukla, C.M. Pathak, G.M. Kuramshina, and J. Leszczynski, Asian J. Spectrosc., 6, 49, 2002.

 

73.   “The Interaction of the Most Stable Guanine Tautomers with Water. The Structure and Properties of Monohydrates,” O.V. Shishkin, O.S. Sukhanov, L. Gorb, and J. Leszczynski, Phys. Chem. Chem. Phys., 4, 5359, 2002.

 

74.   “Double-Proton Transfer in the Formamidine-Formamide Dimer. Post-Hartree-Fock Gas-Phase and Aqueous Solution Study,” Y. Podolyan, L. Gorb, J. Leszczynski, J. Phys. Chem. A, 106, 12103, 2002.

 

75.   “A Comprehensive Computational Study of N2H+-X (X = He, Ne, Ar, Kr, Xe, and H2) Complexes,” Y. Sheng, J. Leszczynski, J. Phys. Chem. A, 106, 12095, 2002.

 

76.   “Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum Chemical Investigation,” M.K. Shukla, J. Leszczynski, J. Phys. Chem. A, 106, 11338, 2002.

 

77.   “The Molecular Structures, Energetics, and Nature of Interactions in Arn-N2H+ (n = 1-12) Complexes,” Y. Sheng, R.W. Gora, S. Roszak, M. Kaczorowska, J. Leszczynski, J. Phys. Chem. A, 106, 11162, 2002.

 

78.   “Vibrational Raman and Raman Optical Activity Spectra of D-Lactic Acid, D-Lactate, and D-Glyceraldehyde: Ab Initio Calculations,” M. Pecul, A. Rizzo, J. Leszczynski, J. Phys. Chem. A, 106, 11008, 2002.

 

79.   “Is 2-Oxabicyclobutane Formed During the Reaction of Peroxyacids with Cyclopropene? A High-level ab initio Study,” S. Okovytyy, L. Gorb, J. Leszczynski, Tetrahedron, 58, 8751, 2002.

 

80.   “Pyrrole-2-carboxylic Acid and Its Dimers: Molecular Structures and Vibrational Spectrum,” A.T. Dubis, S.J. Grabowski, D.B. Romanowska, T. Misiaszek, and J. Leszczynski, J. Phys. Chem. A, 106, 10613, 2002

 

81.   “Phototautomerism in Uracil: A Quantum Chemical Investigation,” M.K. Shukla and J. Leszczynski, J. Phys. Chem. A, 106, 8642, 2002.

 

82.   “Bonding in the Oxo Ferrous Iron Species: A Complete Active-space Selfconsistent-field Theory Verification of the Molecular-oxygen-like Pattern,” I. Zilberberg, R.W. Gora, G.M. Zhidomirov, J. Leszczynski, J. Chem. Phys., 117, 7153, 2002.

 

83.   “Optimal Methods for Calculation of the Amount of Intermolecular Electron Transfer,” B. Szefczyk, W.A. Sokalski, J. Leszczynski, J. Chem. Phys., 117, 6952, 2002.

 

84.   “Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study,” I. Zilberberg, A. Pelmenschikov, C. J. Mcgrath, W. M. Davis, D. Leszczynska, and J. Leszczynski, Int. J. Mol. Sci., 3, 801, 2002.

 

85.   “Interactions of Water with Mono- and Diamino Derivatives of N,N'-Dimethyluracil,” O.V. Shishkin, O.S. Sukhanov, J. Leszczynski, J. Phys. Chem. A, 106, 7828, 2002.

 

86.   “The Mechanism of the Radical-Anion reduction of 2,4,6-trinitrotoluene: A Theoretical Insight,” M.-J. Huang, J. Leszczynski, J. Mol. Struct. (Theochem), 592, 105, 2002.

 

87.   “Thermal Instability of 5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A Quantum Chemical DFT Study,” N.U. Zhanpeisov, A. Sugimoto, K. Mizuno, M. Anpo, J. Leszczynski, J. Mol. Struct. (Theochem), 592, 149, 2002.

 

88.   “cis-Diamminodichloronickel and its Interaction with Guanine and Guanine–Cytosine Base Pair,” C. Cochran, G. Forde, G.A. Hill, L. Gorb, J. Leszczynski, Struct. Chem., 13, 133, 2002.

 

89.   “Singlet Nitric Oxide Dimer Revisited: An Unexpected High Stability Isomer,” D.H. Magers, H. Qiong, J. Leszczynski, Struct. Chem., 13, 165, 2002.

 

90.   “The Influence of the Solute/Solvent Interactions on the First-order Hyperpolarizability in Urea Molecule. A Quantum Chemical Study,” W. Bartkowiak, R. Zalesny, M. Kowal, J. Leszczynski, Chem. Phys. Lett., 362, 224, 2002.

 

91.   “A Theoretical Study of Protonated Argon Clusters: ArnH+ (n = 1–7),” K.T. Giju, S. Roszak, and J. Leszczynski, J. Chem. Phys., 117, 4803, 2002.

 

92.   “Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies,” O. Lukin, J. Leszczynski, J. Phys. Chem. A, 106, 6775, 2002.

 

93.   “A Theoretical Study of Excited State Properties of Adenine-Thymine and Guanine-Cytosine Base Pairs,” M. K. Shukla, J. Leszczynski, J. Phys. Chem. A, 106, 4709, 2002.

 

94.   “A New Theoretical Insight into the Nature of Intermolecular Interactions in the Molecular Crystal of Urea,” R. W. Gora, W. Bartkowiak, S. Roszak, and J. Leszczynski, J. Chem. Phys., 117, 1031, 2002.

 

95.   “A Reinvestigation of the Mechanism of Epoxidation of Alkenes by Peroxy Acids. A CASSCF and UQCISD Study,” S. Okovytyy, L. Gorb, J. Leszczynski, Tetrahedron Lett., 43, 4215, 2002.

 

96.   “Ab Initio Model Potentials for the Alkaline-Earth Trimers Be3, Mg3, and Ca3,” I.G. Kaplan, J.N. Murrell, S. Roszak, J. Leszczynski, Mol. Phys., 100, 843, 2002.

 

97.   “A Novel Motif of the Cytosine Tetrad: A Theoretical Study,” J.D. Gu, J. Leszczynski, Chem. Phys. Lett., 351, 403, 2002.

 

98.   “Three-Stage Character of Ring Inversion in Cyclohexene,” S.V. Shishkina, O.V. Shishkin, J. Leszczynski, Chem. Phys. Lett., 354, 428, 2002.

 

99.   “Dimensionality of Proton Transfer in the Intramolecular Hydrogen Bond of Formimidol,” V. Spirko, A. Cejchan, R. Lutchyn, and J. Leszczynski, Chem. Phys. Lett., 355, 319, 2002.

 

100.            “Acetone n-Radical Cation Conformational Preference and Torsional Barrier,” V. Pophristic, L. Goodman, L. Gorb, J. Leszczynski, J. Chem. Phys., 116, 7049, 2002.

 

101.            “Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium-N-Phenolate Betaine Dye. A Quantum Chemical Study,” R. Zalesny, W. Bartkowiak, S. Styrcz, J. Leszczynski, J. Phys. Chem. A, 106, 4032, 2002.

 

102.            “An Investigation of the 17O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets,” V.V. Rossikhin, S.I. Okovytyy, L.I. Kasyan, E.O. Voronkov, L.K. Umrikhina, J. Leszczynski, J. Phys. Chem. A, 106, 4176, 2002.

 

103.            “UVA Light-Induced DNA Cleavage by Isomeric Methylbenz[a]anthracenes,” S. Dong, P.P. Fu, R.N. Shirsat, H.-M. Hwang, J. Leszczynski, H. Yu, Chem. Res. Toxicol., 15, 400, 2002.

 

104.            “Ab Initio Study of Electronic Spectra of Merocyanine 540 and Its Photoproducts,” P. Mach, J. Urban, J. Leszczynski, Int. J. Quant. Chem., 87, 265, 2002.

 

105.            “Electronic Properties, Hydrogen Bonding, Stacking, and Cation Binding of DNA and RNA Bases,” J. Sponer, J. Leszczynski, P. Hobza, Biopol. (Nuc. Acid Sci.), 61, 3, 2002.

 

106.            “A Quantum-Dynamics Study of the Prototropic Tautomerism of Guanine and Its Contribution to Spontaneous Point Mutations in Escherichia Coli,” L. Gorb, Y. Podolyan, J. Leszczynski, W. Siebrand, A. Fernandez-Ramos, Z. Smedarchina, Biopol. (Nuc. Acid Sci.), 61, 77, 2002.

 

107.            “Origin of Na+/K+ Selectivity of the Guanine Tetraplexes in Water: The Theoretical Rationale,” J. Gu and J. Leszczynski, J. Phys. Chem. A, 106, 529, 2002.

 

108.            “A Theoretical Investigation of Excited-State Properties of the Adenine-Uracil Base Pair,” M. K. Shukla and J. Leszczynski, J. Phys. Chem A, 106, 1011, 2002.