List of Publications

• Properties of the C-H···H Dihydrogen Bond: An ab Initio and Topological Analysis. P. Lipkowski, S.J. Grabowski, T.L. Robinson, J. Leszczynski. J. Phys. Chem. A, (2004), 108, 10865. https://doi.org/10.1021/jp048562i

• Theoretical Study of the Ground-State Gas-Phase Unimolecular Decomposition Channels of Propynoic Acid. E.M.N. Ndip, M.K. Shukla, J. Leszczynski, R.L. Redington. Int. J. Quantum Chem., (2004), 100, 779. https://doi.org/10.1002/qua.20244

• A Theoretical Study of the Structure and Properties of Uric Acid: A Potent Antioxidant. R.N. Allen, M.K. Shukla, J. Leszczynski. Int. J. Quantum Chem., (2004), 100, 801. https://doi.org/10.1002/qua.20246

• Modeling of the Molecular Structure and Catalytic Activity of the New Fullerene-Based Catalyst (η2-C60)Pd(PPh3)2: An Application in the Reaction of Selective Hydrogenation of Acetylenic Alcohols. I. Yanov, J. Leszczynski, E. Sulman, V. Matveeva, N. Semagina. Int. J. Quantum Chem., (2004), 100, 810. https://doi.org/10.1002/qua.20247

• Theoretical Study of Adsorption of Methyl tert-butyl Ether on the Substituted Tetrahedral Surface of Dickite. A. Michalkova, L. Gorb, O. A. Zhikol, J. Leszczynski. Int. J. Quantum Chem., (2004), 100, 818. https://doi.org/10.1002/qua.20248

• First Hyperpolarizabilities of Ionic Octupolar Molecules: Structure-Function Relationships and Solvent Effects. C. Ray and J. Leszczynski. Chem. Phys. Lett., (2004), 399, 162. https://doi.org/10.1016/j.cplett.2004.09.153

• Electronic Transitions of Thiouracils in the Gas Phase and in Solutions: Time-Dependent Density Functional Theory (TD-DFT) Study.  M.K. Shukla, J. Leszczynski. J. Phys. Chem. A, (2004), 108, 10367. https://doi.org/10.1021/jp0468962

• The Study of Three-Dimensional Structure of Caffeine Associates Using Computational and Experimental Methods. V.I. Poltev, T.I. Grokhlina, E. Gonzalez, A. Deriabina, A. Cruz, L. Gorb, J. Leszczynski, L.N. Djimant, A.N. Veselkov. J. Mol. Struct. (Theochem), (2004), 709, 123. https://doi.org/10.1016/j.theochem.2003.10.074

• Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects. Y. Sheng, J. Leszczynski, A.A. Garcia, R. Rosario, D. Gust, J. Springer. J. Phys. Chem. B, (2004), 108, 16233. https://doi.org/10.1021/jp0488867

• Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate: Optical Spectroscopy and Quantum Mechanical Calculations. W. Chin, M. Mons, F. Piuzzi, B. Tardivel, I. Dimicoli, L. Gorb, and J. Leszczynski. J. Phys. Chem. A, (2004), 108, 8237. https://doi.org/10.1021/jp048492f

• H-Bonding Patterns in the Platinated Guanine-Cytosine Base Pair and Guanine-Cytosine-Guanine-Cytosine Base Tetrad: an Electron Density Deformation Analysis and AIM Study. J. Gu, J. Wang, J. Leszczynski. J. Am. Chem. Soc., (2004), 126, 12651. https://doi.org/10.1021/ja0492337

• Conformational Analysis of Canonical 2-Deoxyribonucleotides. 2. Purine Nucleotides. O.V. Shishkin, L. Gorb, O.A. Zhikol, J. Leszczynski. J. Biomol. Struct. Dyn., (2004), 22, 227. https://doi.org/10.1080/07391102.2004.10506998

• The Effect of Electron Detachment on the Structure and Properties of the Chlorine-Acetonitrile Anionic Complex. M.F. Rode, S. Roszak, J.J. Szymczak, J. Sadlej, J. Leszczynski. J. Chem. Phys., (2004), 121, 6277. https://doi.org/10.1063/1.1788653

• The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal. B. Skwara, W. Bartkowiak, J. Leszczynski. Struct. Chem., (2004), 15, 363. https://doi.org/10.1023/B:STUC.0000037891.18077.3e

• Size-Nonextensive Contributions in Singles-only CI. R. Zalesny, A.J. Sadlej, J. Leszczynski. Struct. Chem., (2004), 15, 379. https://doi.org/10.1023/B:STUC.0000037893.74876.a6

• Sarin and Soman: Structure and Properties. A. Kaczmarek, L. Gorb, A.J. Sadlej, and J. Leszczynski. Struct. Chem., (2004), 15, 517. https://doi.org/10.1023/B:STUC.0000037910.26456.59

• A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F). V.M. Bzhezovsky,N.N. Ilchenko, E.G. Kapustin, M.B. Chura, L.M. Yagupolskii, L. Gorb, and J. Leszczynski. Struct. Chem., (2004), 15, 527. https://doi.org/10.1023/B:STUC.0000037911.19038.4a

• Ab Initio Study of Interactions between D-glucosamine and Cd2+ (H2O)n, n=0,2,4. N.N. Ilchenko, J. Leszczynski. J. Mol. Struct. (Theochem), (2004), 683, 23. https://doi.org/10.1016/j.theochem.2004.06.028

• Multiconfigurational Self-Consistent Field Study of the Excited State Properties of 4-Thiouracil in the Gas Phase. M.K. Shukla, J. Leszczynski. J. Phys. Chem. A, (2004), 108, 7241. https://doi.org/10.1021/jp049358y

• Double-Proton Transfer in Adenine-Thymine and Guanine-Cytosine Base Pairs. A Post-Hartree-Fock ab Initio Study. L. Gorb, Y. Podolyan, P. Dziekonski, W.A. Sokalski, J. Leszczynski. J. Am. Chem. Soc., (2004), 126, 10119. https://doi.org/10.1021/ja049155n

• The Li+ Cations — The Descendant of H+ or an Ancestor of Na+? The Properties of Li+Arn (n = 1-6) Clusters. J.J. Szymczak, K.T. Giju, S. Roszak, and J. Leszczynski. J. Phys. Chem. A, (2004), 108, 6570. https://doi.org/10.1021/jp049103k

• Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution. C.E. Crespo-Hernandez, R. Arce, Y. Ishikawa, L. Gorb, J. Leszczynski, D.M. Close. J. Phys. Chem. A, (2004), 108, 6373. https://doi.org/10.1021/jp049270k

• H···σ Interactions – an ab Initio and ‘Atoms in Molecules’ Study. J.J. Szymczak, S.J. Grabowski, S. Roszak, J. Leszczynski. Chem. Phys. Lett., (2004), 393, 81. https://doi.org/10.1016/j.cplett.2004.05.123

• Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-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, (2004), 108, 5815. https://doi.org/10.1021/jp0373595

• 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, (2004), 108, 5823. https://doi.org/10.1021/jp049874o

• The Influence of a Sugar-Phosphate Backbone on the Cisplatin-Bridged BpB’ Models of DNA Purine Bases. Quantum Chemical Calculations of Pt(II) Bonding Characteristics. M. Zeizinger, J.V. Burda, J. Leszczynski. Phys. Chem. Chem. Phys., (2004), 6, 3585. https://doi.org/10.1039/b317052g

• Erratum: Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule (vol 17, pg 981, 2003). Babinec, P.; Jakubikova, E.;  Leszczynski, J. Chaos Solitons & Fractals, (2004), 21(2),  513-514. https://doi.org/10.1016/j.chaos.2003.12.002

• Hydrogen Bonding in 5-Bromouracil-Adenine-5-Bromouracil-Adenine (T+AT+A) Tetrads.  J. Gu, J. Wang, J. Leszczynski. J. Phys. Chem. B, (2004), 108, 9277. https://doi.org/10.1021/jp0376830

• 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, (2004), 23, 3189. https://doi.org/10.1021/om0342614

• 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., (2004), 391, 112. https://doi.org/10.1016/j.cplett.2004.04.085

• Cooperative Effects: Stabilization of the Isoguanine Trimer. J. Gu, J. Wang, J. Leszczynski. J. Phys. Chem. B, (2004), 108, 8017. https://doi.org/10.1021/jp0495951

• 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, (2004), 108, 4878. https://doi.org/10.1021/jp037351v

• 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, (2004), 108, 4930. https://doi.org/10.1021/jp0378081

• 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., (2004), 693, 153. https://doi.org/10.1016/j.molstruc.2004.02.027

• Monomer Basis-Set Truncation Effects in Calculations of Interaction Energies: A Model Study. A. Kaczmarek, A. J. Sadlej, J. Leszczynski. J. Chem. Phys., (2004), 120, 7837. https://doi.org/10.1063/1.1687333

• Theoretical Study of the Adsorption and Decomposition of Sarin on Magnesium Oxide. A. Michalkova, M. Ilchenko, L. Gorb, J. Leszczynski. J. Phys. Chem. B, (2004), 108, 5294. https://doi.org/10.1021/jp036766d

• TDDFT Investigation on Nucleic Acid Bases: Comparison with Experiments and Standard Approach. M.K. Shukla, J. Leszczynski. J. Comp. Chem., (2004), 25, 768. https://doi.org/10.1002/jcc.20007

• Visualization of the Differential Transition State Stabilization within the Active Site Environment. P. Kedzierski, P. Wielgus, A. Sikora, W. A. Sokalski, J. Leszczynski. Int. J. Mol. Sci., (2004), 5, 186. https://doi.org/10.3390/i5040186

• 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, (2004), 108, 2418. https://doi.org/10.1021/jp036866j

• Is a π···H+···π Complex Hydrogen Bonded? S. J. Grabowski, W.A. Sokalski, J. Leszczynski. J. Phys. Chem. A, (2004), 108, 1806. https://doi.org/10.1021/jp036770p

• Strong Dihydrogen Bonds – ab Initio and Atoms in Molecules Study. S.J. Grabowski, T.L. Robinson, J. Leszczynski. Chem. Phys. Lett., (2004), 386, 44. https://doi.org/10.1016/j.cplett.2004.01.013

• 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., (2004), 120, 4324. https://doi.org/10.1063/1.1644110

• 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, (2004), 108, 5294. https://doi.org/10.1021/jp030391e

• Intermolecular Interactions in Solution: Elucidating the Influence of the Solvent. R.W. Gora, W. Bartkowiak, S. Roszak, J. Leszczynski. J. Chem. Phys., (2004), 120, 2802. https://doi.org/10.1063/1.1636155

• 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., (2004), 96, 365. https://doi.org/10.1002/qua.10720

• Electron Transport Throughout the DNA Base Pair.  I. Yanov, J. Leszczynski. Int. J. Quantum Chem., (2004), 96, 436. https://doi.org/10.1002/qua.10784

• 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., (2004), 689, 127. https://doi.org/10.1016/j.molstruc.2003.10.030

• Conformational Analysis of Canonical 2-Deoxyribonucleotides. 1. Pyrimidine Nucleotides. O. Shishkin, L. Gorb, O.A. Zhikol, J. Leszczynski. J. Biomol. Struct. Dyn., (2004), 21, 537. https://doi.org/10.1080/07391102.2004.10506947

• 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., (2004), 120, 1253. https://doi.org/10.1063/1.1633757

• 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., (2004), 69, 47. https://doi.org/10.1135/cccc20040047

• 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., (2004), 6, 1212. https://doi.org/10.1002/ejic.200300620

• Principles of Magnetodynamic Chemotherapy. M. Babincova, D. Leszczynska, P. Sourivong, P. Babinec, J. Leszczynski. Med. Hypotheses, (2004), 62, 375. https://doi.org/10.1016/j.mehy.2003.10.003

• Hydrolysis of the Heavy Metal Cations: Relativistic Effects. M. Barysz, J. Leszczynski and A. Bilewicz. Phys. Chem. Chem. Phys., (2004), 6, 4553. https://doi.org/10.1039/b408406c

• C1—C2 Bond Cleavage in Vinylidenecyclopropanes: Theoretical Density Functional Theory Study.  N.U. Zhanpeisov, K. Mizuno, M. Anpo, J. Leszczynski. Int. J. Quantum Chem., (2004), 96, 343. https://doi.org/10.1002/qua.10728

• 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., (2003), 125, 16397. https://doi.org/10.1021/ja036868h

• 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., (2003), 661, 11. https://doi.org/10.1016/j.molstruc.2003.07.004

• Tricyclo[2.2.0.01,3]hexane: a New Hypothetical Molecule With Only One Inverted Carbon Atom. H. Dodziuk, G. Dolgonos, J. Leszczynski. Tetrahedron, (2003), 59, 10013. https://doi.org/10.1016/j.tet.2003.10.022

• Theoretical Study of the Two-Photon Absorption in Photochromic Fulgides. R. Zalesny, W. Bartkowiak, J. Leszczynski. J. Lumin., (2003), 105, 111. https://doi.org/10.1016/S0022-2313(03)00115-7

• DFT Study of the Reaction Proceeding in the Cytidine Deaminase. P. Kedzierski, W. A. Sokalski, H. Cheng, J. Mitchell, J. Leszczynski. Chem. Phys. Lett., (2003), 381, 660. https://doi.org/10.1016/j.cplett.2003.10.042

• 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., (2003), 381, 729. https://doi.org/10.1016/j.cplett.2003.09.076

• Isoguanine: From Base Pair to Tetrad. J. Gu, J. Leszczynski. J. Phys. Chem. A, (2003), 107, 9447. https://doi.org/10.1021/jp030798j

• 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., (2003), 42, 7162. https://doi.org/10.1021/iv034296w

• Reply to comment on "Rationalizing the strength of hydrogen-bonded complexes. Ab initio HF and DFT studies. Lukin, O.; Leszczynski, J. Journal of Physical Chemistry A, (2003), 107(43), 9251-9252. https://doi.org/10.1021/jp031002j

• Theoretical Ab Initio Study of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair. A. Flood, C. Hubbard, G. Forde, G. Hill, L. Gorb and J. Leszczynski. J. Biomol. Struct. Dyn., (2003), 21, 297. https://doi.org/10.1080/07391102.2003.10506925

• 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., (2003), 119, 6560. https://doi.org/10.1063/1.1603712

• Network Visualization System for Computational Chemistry. M. Kozhin, I. Yanov, J. Leszczynski. J. Comput. Chem., (2003), 24, 1678. https://doi.org/10.1002/jcc.10158

• Model Calculations of Radiation-Induced Damage in Thymine Derivatives. D. Close, G. Forde, L. Gorb, J. Leszczynski. Struct. Chem., (2003), 16, 451. https://doi.org/10.1023/B:STUC.0000004489.70088.ed

• 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., (2003), 14, 511. https://doi.org/10.1023/B:STUC.0000004495.57863.63

• 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, (2003), 107, 8669. https://doi.org/10.1021/jp022659s

• 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., (2003), 9, 3507. https://doi.org/10.1002/chem.200304749

• Recurrence Plot Analysis of Nonlinear Vibrational Dynamics in H3+ Molecule. P. Babinec and J. Leszczynski. Chaos Soliton Fract., (2003), 17, 981. https://doi.org/10.1016/S0960-0779(02)00646-X

• Bound and Continuum Vibrational States of the Bifluoride Anion. V. Spirko, M. Sindelka, R.N. Shirsat, J. Leszczynski. Chem. Phys. Lett., (2003), 376, 595. https://doi.org/10.1016/S0009-2614(03)01036-4

• 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., (2003), 330, 967. https://doi.org/10.1016/S0022-2836(03)00667-3

• Electronic Spectra, Excited-State Geometries, and Molecular Electrostatic Potentials of Hypoxanthine: A Theoretical Investigation. M. K. Shukla, J. Leszczynski. J. Phys. Chem. A, (2003), 107, 5538. https://doi.org/10.1021/jp021781o

• 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., (2003), 24, 1132. https://doi.org/10.1002/jcc.10218

• Isoguanine Complexes: Quintet versus Tetrad. J. Gu, J. Leszczynski. J. Phys. Chem. B, (2003), 107, 6609. https://doi.org/10.1021/jp022620n

• 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., (2003), 4, 410. https://doi.org/10.3390/i4070410

• Environmental Toxicology and Health Effects Associated with Dinitrotoluene Exposure.  P.B. Tchounwou, C. Newsome, K. Glass, J.A. Centeno, J. Leszczynski, J. Bryant, J. Okoh, A. Ishaque and M. Brower. Rev. Environ. Health, (2003), 18, 203. https://doi.org/10.1515/REVEH.2003.18.3.203

• 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, (2003), 107, 5349. https://doi.org/10.1021/jp027850g

• 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. Dyn., (2003), 20, 811. https://doi.org/10.1080/07391102.2003.10506897

• 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. Dyn., (2003), 20, 819. https://doi.org/10.1080/07391102.2003.10506898

• 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), (2003), 625, 295. https://doi.org/10.1016/S0166-1280(03)00032-0

• 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, (2003), 59, 2561. https://doi.org/10.1016/S0040-4020(03)00243-6

• 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, (2003), 107, 2846. https://doi.org/10.1021/jp026487a

• Ab Initio Studies of the Microsolvation of Ions. S. Roszak and J. Leszczynski. J. Phys. Chem. A, (2003), 107, 949. https://doi.org/10.1021/jp0219808

• 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., (2003), 287, 103. https://doi.org/10.1016/S0301-0104(02)00982-5

• 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., (2003), 367, 367. https://doi.org/10.1016/S0009-2614(02)01712-8

• A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes. Y. Sheng, J. Leszczynski. Collect. Czech. Chem. Commun., (2003), 68, 489. https://doi.org/10.1135/cccc20030489

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

• 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., (2003), 77, 243. https://doi.org/10.1562/0031-8655(2003)077<0243:PSAIRI>2.0.CO;2

• A Comprehensive Computational Study of N2H+-X (X = He, Ne, Ar, Kr, Xe, and H2) Complexes. Y. Sheng, J. Leszczynski. J. Phys. Chem. A, (2002), 106, 12095. https://doi.org/10.1021/jp02116651

• 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, (2002), 106, 12103. https://doi.org/10.1021/jp02166d

• 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, (2002), 106, 11008. https://doi.org/10.1021/jp021030m

• 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, (2002), 106, 11162. https://doi.org/10.1021/jp0207984

• Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum Chemical Investigation. M.K. Shukla, J. Leszczynski. J. Phys. Chem. A, (2002), 106, 11338. https://doi.org/10.1021/jp021317j

• 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, (2002), 106, 10613. https://doi.org/10.1021/jp0211786

• 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., (2002), 90, 1121. https://doi.org/10.1002/qua.10255

• 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., (2002), 90, 1232. https://doi.org/10.1002/qua.10329

• Is 2-Oxabicyclobutane Formed During the Reaction of Peroxyacids with Cyclopropene? A High-level ab initio Study. S. Okovytyy, L. Gorb, J. Leszczynski. Tetrahedron, (2002), 58, 8751. https://doi.org/10.1016/S0040-4020(02)01087-6

• Optimal Methods for Calculation of the Amount of Intermolecular Electron Transfer. B. Szefczyk, W.A. Sokalski, J. Leszczynski. J. Chem. Phys., (2002), 117, 6952. https://doi.org/10.1063/1.1508367

• 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., (2002), 117, 7153. https://doi.org/10.1063/1.1506913

• Structural Non-rigidity of Six-membered Aromatic Rings. O.V. Shishkin, K.Yu. Pichugin, L. Gorb, J. Leszczynski. J. Mol. Struct., (2002), 616, 159. https://doi.org/10.1016/S0022-2860(02)00328-9

• 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., (2002), 364, 133. https://doi.org/10.1016/S0009-2614(02)01280-0

• Phototautomerism in Uracil: A Quantum Chemical Investigation. M.K. Shukla and J. Leszczynski. J. Phys. Chem. A, (2002), 106, 8642. https://doi.org/10.1021/jp0209650

• The Mechanism of the Radical-Anion reduction of 2,4,6-trinitrotoluene: A Theoretical Insight. M.-J. Huang, J. Leszczynski. J. Mol. Struct. (Theochem), (2002), 592, 105. https://doi.org/10.1016/S0166-1280(02)00231-2

• 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), (2002), 592, 149. https://doi.org/10.1016/S0166-1280(02)00235-X

• A Theoretical Study of Protonated Argon Clusters: ArnH+ (n = 1–7). K.T. Giju, S. Roszak, and J. Leszczynski. J. Chem. Phys., (2002), 117, 4803. https://doi.org/10.1063/1.1485956

• Interactions of Water with Mono- and Diamino Derivatives of N,N'-Dimethyluracil. O.V. Shishkin, O.S. Sukhanov, J. Leszczynski. J. Phys. Chem. A, (2002), 106, 7828. https://doi.org/10.1021/jp025514u

• 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., (2002), 362, 224. https://doi.org/10.1016/S0009-2614(02)01040-0

• Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies. O. Lukin, J. Leszczynski. J. Phys. Chem. A, (2002), 106, 6775. https://doi.org/10.1021/jp0145154

• 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., (2002), 117, 1031. https://doi.org/10.1063/1.1482069

• 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., (2002), 3, 801. https://doi.org/10.3390/i3070801

• 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., (2002), 43, 4215. https://doi.org/10.1016/S0040-4039(02)00747-5

• A Theoretical Study of Excited State Properties of Adenine-Thymine and Guanine-Cytosine Base Pairs. M. K. Shukla, J. Leszczynski. J. Phys. Chem. A, (2002), 106, 4709. https://doi.org/10.1021/jp014516w

• 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, (2002), 106, 4032. https://doi.org/10.1021/jp0142684

• Acetone n-Radical Cation Conformational Preference and Torsional Barrier. V. Pophristic, L. Goodman, L. Gorb, J. Leszczynski, J. Chem. Phys., (2002), 116, 7049. https://doi.org/10.1063/1.1463438

• Dimensionality of Proton Transfer in the Intramolecular Hydrogen Bond of Formimidol. V. Spirko, A. Cejchan, R. Lutchyn, and J. Leszczynski. Chem. Phys. Lett., (2002), 355, 319. https://doi.org/10.1016/S0009-2614(02)00269-5

• 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., (2002), 6, 49.

• 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., (2002), 13, 133. https://doi.org/10.1023/A:1015752431266

• Singlet Nitric Oxide Dimer Revisited: An Unexpected High Stability Isomer. D.H. Magers, H. Qiong, J. Leszczynski. Struct. Chem., (2002), 13, 165. https://doi.org/10.1023/A:1015760600315

• Three-Stage Character of Ring Inversion in Cyclohexene. S.V. Shishkina, O.V. Shishkin, J. Leszczynski. Chem. Phys. Lett., (2002), 354, 428. https://doi.org/10.1016/S0009-2614(02)00156-2

• 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., (2002), 15, 400. https://doi.org/10.1021/tx015567n

• 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., (2002), 100, 843. https://doi.org/10.1080/00268970110097857

• A Theoretical Investigation of Excited-State Properties of the Adenine-Uracil Base Pair. M. K. Shukla and J. Leszczynski. J. Phys. Chem A, (2002), 106, 1011. https://doi.org/10.1021/jp004551n

• Origin of Na+/K+ Selectivity of the Guanine Tetraplexes in Water: The Theoretical Rationale. J. Gu and J. Leszczynski. J. Phys. Chem. A, (2002), 106, 529. https://doi.org/10.1021/jp012739g

• Erratum: The F-19-H-1 coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions (vol 115, pg 5498, 2001). Pecul, M., Sadlej, J.; Leszczynski. J. Journal of Chemical Physics, (2002), 116(4), 1748-1748. https://doi.org/10.1063/1.1429246

• A Novel Motif of the Cytosine Tetrad: A Theoretical Study. J.D. Gu, J. Leszczynski. Chem. Phys. Lett., (2002), 351, 403. https://doi.org/10.1016/S0009-2614(01)01396-3

• 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., (2002), 4, 5359. https://doi.org/10.1039/b205351a

• 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, (2002), 106, 4176. https://doi.org/10.1021/jp0139080

• Ab Initio Study of Electronic Spectra of Merocyanine 540 and Its Photoproducts. P. Mach, J. Urban, J. Leszczynski. Int. J. Quant. Chem., (2002), 87, 265.  https://doi.org/10.1002/qua.10132

• Electronic Properties, Hydrogen Bonding, Stacking, and Cation Binding of DNA and RNA Bases. J. Sponer, J. Leszczynski, P. Hobza. Biopol. (Nuc. Acid Sci.), (2002), 61, 3. https://doi.org/10.1002/1097-0282(2001)61:1<3::AID-BIP10048>3.0.CO;2-4

• 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.), (2002), 61, 77. https://doi.org/10.1002/bip.10062

• How Nucleobases Rotate When Bonded to a Metal Ion: Detailed View from an Ab Initio Quantum Chemical Study of a Cytosine Complex of trans-a2PtII. J.E. Sponer, F. Glahe, J. Leszczynski, B. Lippert, and J. Sponer. J. Phys. Chem. B, (2001), 105, 12171. https://doi.org/10.1021/jp012795h

• Quantum Chemical Calculations of the First- and Second-Order Hyperpolarizabilities of Molecules in Solutions. W. Bartkowiak, R. Zalesny, W. Niewodniczanski, and J. Leszczynski, J. Phys. Chem. A, (2001), 105, 10702. https://doi.org/10.1021/jp010682s

• I–H2O and its Neutral Precursors: Similarities and Differences. M. Kowal, R.W. Gora, S. Roszak, and J. Leszczynski. J. Chem. Phys., (2001), 115, 9260. https://doi.org/10.1063/1.1412005

• A Theoretical Study of Thymine and Uracil Tetrads: Structures, Properties, and Interactions with the Monovalent K+ Cation. J. Gu, J. Leszczynski. J. Phys. Chem. A, (2001), 105, 10366. https://doi.org/10.1021/jp004550v

• Hydrogen Bonding, Stacking and Cation Binding of DNA Bases. J. Sponer, J. Leszczynski, P. Hobza. J. Mol. Struct. (Theochem), (2001), 573, 43. https://doi.org/10.1016/S0166-1280(01)00537-1

• Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing. A. Pelmenschikov, J. Leszczynski, and L.G.M. Pettersson. J. Phys. Chem. A, (2001), 105, 9528. https://doi.org/10.1021/jp011820g

• Shellvation of the Ammonium Cation by Molecular Hydrogen: A Theoretical Study. J. Urban, S. Roszak, J. Leszczynski. Chem. Phys. Lett., (2001), 346, 512. https://doi.org/10.1016/S0009-2614(01)00998-8

• Physical Nature of Environmental Effects on Intermolecular Proton Transfer in (O2NOH···NH3)(H2O)n and (ClH···NH3)(H2O)n (n=1-3) Complexes.  P. Dziekonski, W.A. Sokalski, and J. Leszczynski. Chem. Phys., (2001), 272, 37. https://doi.org/10.1016/S0301-0104(01)00456-6

• The 19F–1H Coupling Constants Transmitted through Covalent, Hydrogen Bond, and van der Waals Interactions.  M. Pecul, J. Sadlej, and J. Leszczynski. J. Chem. Phys., (2001), 115, 5498. https://doi.org/10.1063/1.1398099

• Effect of Metal Coordination on the Charge Distribution over the Cation Binding Sites of Zeolites. A Combined Experimental and Theoretical Study. J.E. Sponer, Z. Sobalyk, J. Leszczynski, and B. Wichterlova. J. Phys. Chem. B, (2001), 105, 8285. https://doi.org/10.1021/jp010098j

• A Systematic ab Initio Study of the Hydration of Selected Palladium Square-Planar Complexes. A Comparison with Platinum Analogues. M. Zeizinger, J.V. Burda, J. Sponer, V. Kapsa, and J. Leszczynski. J. Phys. Chem. A, (2001), 105, 8086. https://doi.org/10.1021/jp010636s

• Are the Properties of Shells Ligand Dependent? An ab Initio Study of Mixed H3+Arn(H2)m (n + m = 6) Cations.  M. Kaczorowska, S. Roszak, and J. Leszczynski. J. Phys. Chem. A, (2001), 105, 7938. https://doi.org/10.1021/jp011475v

• The Influence of the Detachment of Electrons on the Properties and the Nature of Interactions in X-H2O (X=Cl, Br) Complexes.  S. Roszak, M. Kowal, R. W. Gora, J. Leszczynski. J. Chem. Phys., (2001), 115, 3469. https://doi.org/10.1063/1.1388046

• A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in Isolated and Hydrated Thiocytosine.  Y. Podolyan, L. Gorb, A. Blue, J. Leszczynski. J. Mol. Struct. (Theochem), (2001), 549, 101. https://doi.org/10.1016/S0166-1280(01)00483-3

• An Investigation of Isomeric Differences in Hydrolytic Rates of Oxazolidines Using Computational Methods.  R.B. Walker, M.J. Huang, J. Leszczynski. J. Mol. Struct. (Theochem), (2001), 549, 137. https://doi.org/10.1016/S0166-1280(01)00489-4

• Studies of Molecular Hyperpolarizabilities (β,γ) for 4-Nitroaniline (PNA). The Application of Quantum Mechanical/Langevin Dipoles/Monte Carlo (QM/LD/MC) and Sum-over-Orbitals (SOO) Methods. W. Bartkowiak, K. Strasburger, J. Leszczynski. J. Mol. Struct. (Theochem), (2001), 549, 159. https://doi.org/10.1016/S0166-1280(01)00481-X

• The Molecular Structures and Nature of Interactions in CH3+Arn (n=1–8) Complexes.  R. Gora, S. Roszak, J. Leszczynski. J. Chem. Phys., (2001), 115, 771. https://doi.org/10.1063/1.1379334

• Protonation of Platinated Adenine Nucleobases. Gas Phase vs Condensed Phase Picture. J.E. Sponer, J. Leszczynski, F. Glahe, B. Lippert, J. Sponer. Inorg. Chem., (2001), 40, 3269. https://doi.org/10.1021/ic001276a

• Theoretical study of spiropentane, spiropentene and spiropentadiene.  H. Dodziuk, J. Leszczynski, K. Jackowski. Tetrahedron, (2001), 57, 5509. https://doi.org/10.1016/S0040-4020(01)00490-2

• Electrostatic Models of Inhibitory Activity. J. Grembecka, P. Kedzierski, W. A. Sokalski, J. Leszczynski. Int. J. Quant. Chem., (2001), 83, 180. https://doi.org/10.1002/qua.1209

• An ab initio Post-Hartree-Fock Study of Vibrational Infrared Spectra of 5-Azacytosine and Cytosine. Y. Podolyan, Y. Rubin, J. Leszczynski. Int. J. Quant. Chem., (2001), 83, 203. https://doi.org/10.1002/qua.1211

• The Structures and Properties of cis- and trans-MeCl2(NH3)2, Me=Pd and Pt Complexes, in Ground and Excited States. G. Hill, R.W. Gora, S. Roszak, J. Leszczynski. Int. J. Quant. Chem., (2001), 83, 213. https://doi.org/10.1002/qua.1212

• Influence of the Environment on Kinetics and Electronic Structure of Asymmetric Azobenzene Derivatives — Experiment and Quantum-Chemical Calculations. K. Matczyszyn, W. Bartkowiak and J. Leszczynski. J. Mol. Struct., (2001), 565, 53. https://doi.org/10.1016/S0022-2860(01)00457-4

• The Influence of the Molecular Charge on Potential Energy Curves for the Proton Transfer in Electronic Ground and Excited States.  M. Kowal, S. Roszak, J. Leszczynski. J. Chem. Phys., (2001), 114, 8251. https://doi.org/10.1063/1.1364682

• New Theoretical Insight into the Thermal Cis-Trans Isomerization of Azo Compounds: Protonation Lowers the Activation Barrier.  W. A. Sokalski, R. W. Gora, W. Bartkowiak, P. Kobylinski, J. Sworakowski, A. Chyla, J. Leszczynski. J. Chem. Phys., (2001), 114, 5504. https://doi.org/10.1063/1.1353586

• An ab Initio Theoretical Study of the Stereoisomers of Tetrahydrocannabinols.  M.-J. Huang, J. Leszczynski. J. Comp.-Aided Mol. Design, (2001), 15, 323. https://doi.org/10.1023/A:1011187218375

• Hydration of DNA Bases and Compounds Containing Small Rings—A Model for Interactions of the Ricin Toxin A-Chain. A Theoretical Ab Initio Study. N.U. Zhanpeisov, J. Leszczynski. Struct. Chem., (2001), 12, 121. https://doi.org/10.1023/A:1016644509369

• The Structure, Stability, H-Bonding Pattern, and Electrostatic Potential of Adenine Tetrads. J. Gu and J. Leszczynski. Chem. Phys. Lett., (2001), 335, 465. https://doi.org/10.1016/S0009-2614(01)00068-9

• New Insight on the Mechanism of 2-Oxabicyclobutane Fragmentation. A High-Level ab Initio Study.  S. Okovytyy, L. Gorb, and J. Leszczynski. Tetrahedron, (2001), 57, 1509. https://doi.org/10.1016/S0040-4020(00)01147-9

• Tautomerism and Infrared Spectra of 2-Thiopurine: an Experimental Matrix Isolation and Theoretical ab Initio and Density Functional Theory Study. T. Stepanenko, L. Lapinski, M. J. Nowak, J. S. Kwiatkowski, J. Leszczynski. Spectrochim. Acta, (2001), 57, 375. https://doi.org/10.1016/S1386-1425(00)00394-2

• The Molecular Structure and Electronic Spectrum of the C@C60 Endohedral Complex: An ab Initio Study.  I. Yanov and J. Leszczynski. J. Mol. Graph. Model., (2001), 19, 232. https://doi.org/10.1016/S1093-3263(00)00116-9

• Ab initio Calculations of the NMR Spectra of [ 1.1.1 ] Propellane and Bicyclo [ 1.1.1 ] Pentane.  M. Pecul, H. Dodziuk, M. Jaszunski, O. Lukin, J. Leszczynski. Phys. Chem. Chem. Phys., (2001), 3, 1986. https://doi.org/10.1039/b100441g

• The Influence of Square Planar Platinum Complexes on DNA Base Pairing. An ab initio DFT Study.  J.V. Burda, J. Sponer, and J. Leszczynski. Phys. Chem. Chem. Phys., (2001), 3, 4404. https://doi.org/10.1039/b105294m

• C–H Interactions Involving Acetylene: an ab Initio MO Study,” E.D. Jemmis, G. Subramanian, A. Nowek, R.W. Gora, R.H. Sullivan, J. Leszczynski. J. Mol. Struct., (2000), 556, 315. https://doi.org/10.1016/S0022-2860(00)00650-5

• Molecular Structure and Vibrational Raman and Infrared Spectra of Bromochlorofluoromethane and its Silicon and Germanium Analogs: Quantum-Mechanical DFT and MP2 Calculations. J. S. Kwiatkowski, J. Leszczynski, R. Venkatraman. Spectochim Acta, (2000), 56, 2659. https://doi.org/10.1016/S1386-1425(00)00302-4

• Conformational Flexibility of Pyrimidine Ring in Adenine and Related Compounds. O. V. Shishkin, L. Gorb, J.Leszczynski. Chem. Phys. Lett., (2000), 330, 603. https://doi.org/10.1016/S0009-2614(00)01127-1

• An ab Initio Post-Hartree-Fock Comparative Study of 5-Azacytosine and Cytosine and Their Dimers with Guanine. Y. Podolyan, Y.V. Rubin, J. Leszczynski. J. Phys. Chem. A, (2000), 104, 9964. https://doi.org/10.1021/jp0015271

• Structural Nonrigidity of Nucleic Acid Bases. Post-Hartree-Fock ab initio Study. O.V. Shishkin, L. Gorb, P. Hobza, J. Leszczynski. Int. J. Quant. Chem., (2000), 80, 1116. https://doi.org/10.1002/1097-461X(2000)80:4/5<1116::AID-QUA61>3.0.CO;2-O

• Theoretical Analysis of Low-Lying Vibrational Modes of Free Canonical 2-Deoxyribonucleosides. O. V. Shishkin, A. Pelmenschikov, D.M. Hovorun, J. Leszczynski. Chem. Phys., (2000), 260, 317. https://doi.org/10.1016/S0301-0104(00)00251-2

• Nature of Binding in the Alkaline–Earth Clusters: Be3, Mg3, and Ca3. I.G. Kaplan, S. Roszak, and J. Leszczynski. J. Chem. Phys., (2000), 113, 6245. https://doi.org/10.1063/1.1287835

• A Density Functional Theory Study of Vibrational Coupling Between Ribose and Base Rings of Nucleic Acids with Ribosyl Guanosine as a Model System. A. Pelmenschikov, D.M. Hovorun, O.V. Shishkin, and J. Leszczynski. J. Chem. Phys., (2000), 113, 5986. https://doi.org/10.1063/1.1290021

• A Comparison of the B3LYP and MP2 Methods in the Calculation of Phosphate Complexes. V.V. Murashov, J.Leszczynski. J. Mol. Struct. (THEOCHEM), (2000), 529, 1. https://doi.org/10.1016/S0166-1280(00)00524-8

• A DFT Investigation on Effects of Hydration on the Tautomeric Equilibria of Hypoxanthine. M.K.Shukla and J.Leszczynski. J. Mol. Struct. (THEOCHEM), (2000), 529, 99. https://doi.org/10.1016/S0166-1280(00)00536-4

• Conformation Properties of Dimethylaminobenzonitrile in Gas Phase and Polar Solvents: ab initio HF/6-31G(d,p) and MP2/6-31G(d,p) Investigations. E. Quinones, Y.Ishikawa, J.Leszczynski. J. Mol. Struct. (THEOCHEM), (2000), 529, 127. https://doi.org/10.1016/S0166-1280(00)00539-X

• The Structure and Properties of H3+Arn (n = 1–9) Cations. M. Kaczorowska, S. Roszak, and J. Leszczynski. J. Chem. Phys., (2000), 113, 3615. https://doi.org/10.1063/1.1287831

• The Shielding Constants and Scalar Couplings in N-H···O=C and N-H···N=C Hydrogen Bonded Systems: An ab Initio MO Study. M. Pecul, J. Leszczynski, J. Sadlej. J. Phys. Chem. A, (2000), 104, 8105. https://doi.org/10.1021/jp001251x

• Molecular Structure of Free Canonical 2’-Deoxyribonucleosides: a Density Functional Study. O.V. Shishkin, A. Pelmenschikov, D.M. Hovorun, J. Leszczynski. J. Mol. Struct., (2000), 526, 329. https://doi.org/10.1016/S0022-2860(00)00497-X

• Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree-Fock Study of the Energetics and Proton Affinities.  Y. Podolyan, L. Gorb, J. Leszczynski. J. Phys. Chem. A, (2000), 104, 7346. https://doi.org/10.1021/jp000740u

• Structures and Properties of the Planar G·C·G·C Tetrads: Ab Initio HF and DFT Studies.  J. Gu and J. Leszczynsk. J. Phys. Chem. A, (2000), 104, 7353. https://doi.org/10.1021/jp000741m

• The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing. J. Sponer, M. Sabat, L. Gorb, J. Leszczynski, B. Lippert, and P. Hobza. J. Phys. Chem. B, (2000), 104, 7535. https://doi.org/10.1021/jp001711m

• Hydration of cis- and trans-Platin: A Pseudopotential Treatment in the Frame of a G3-type Theory for Platinum Complexes. J. V. Burda, M. Zeizinger, J. Sponer, and J. Leszczynski. J. Chem. Phys., (2000), 113, 2224. https://doi.org/10.1063/1.482036

• Properties and Nature of Interactions in Cl-(H2O)n n = 1,6 Clusters: a Theoretical Study. R.W. Gora, S. Roszak, J. Leszczynski. Chem. Phys. Lett., (2000), 325, 7. https://doi.org/10.1016/S0009-2614(00)00624-2

• A Remarkable Alteration in the Bonding Pattern: An HF and DFT Study of the Interactions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad. J. Gu and J. Leszczynski. J. Phys. Chem. A, (2000), 104, 6308. https://doi.org/10.1021/jp000591f

• High Performance Computing on the Cray T3E and IBM SP2 Systems with the Parallel Version of GAUSSIAN 94. L. Gorb, I. Yanov, J. Leszczynski. Parallel Computing, (2000), 26, 1043. https://doi.org/10.1016/S0167-8191(00)00026-0

• Lattice Resistance to Hydrolysis of Si-O-Si Bonds of Silicate Minerals: Ab Initio Calculations of a Single Water Attack onto the (001) and (111) -Cristobalite Surfaces,” A.Pelmenschikov, H.Strandh, L.G.M. Pettersson, and J.Leszczynski. J. Phys. Chem. B, (2000), 104, 5779. https://doi.org/10.1021/jp994097r

• The Structure and Nature of Interactions in Carbon Ions, CH3+(H2)n (n = 1-9): a Theoretical Study. S. Roszak, J.Leszczynski. Chem. Phys. Lett., (2000), 323, 278. https://doi.org/10.1016/S0009-2614(00)00495-4

• Does the Hydrated Cytosine Molecule Retain the Canonical Structure? A DFT Study.  O.V. Shishkin, L.Gorb, and J.Leszczynski. J. Phys. Chem. B, (2000), 104, 5357. https://doi.org/10.1021/jp993144c

• New Phenomena Revealed by Quantum Chemical Studies — the Shellvation of GeH3+ by H2 Molecules,” S. Roszak, P. Babinec, J.Leszczynski. Chem. Phys., (2000), 256, 177. https://doi.org/10.1016/S0301-0104(00)00105-1

• Cation – π and Amino-Acceptor Interactions Between Hydrated Metal Cations and DNA Bases. A Quantum Chemical View. J. Sponer, J.E. Sponer, J. Leszczynski. J. Biomol. Struct. Dyn., (2000), 17, 1087. https://doi.org/10.1080/07391102.2000.10506594

• Comprehensive ab initio Studies of Nuclear Magnetic Resonance Shielding and Coupling Constants in XHO Hydrogen-Bonded Complexes of Simple Organic Molecules. M. Pecul, J. Leszczynski, and J. Sadlej. J. Chem. Phys., (2000), 112, 7930. https://doi.org/10.1063/1.481394

• A Theoretical Study of the Molecular Structure and Vibrational Spectra of Methyl Cyanate and its Sulfur and Selenium Analogues. P. Babinec, J. Leszczynski. J. Mol. Struct. (THEOCHEM), (2000), 501-502, 277. https://doi.org/10.1016/S0166-1280(99)00439-X

• Theoretical Study of Proton Transfer in Hypoxanthine Tautomers: Effects of Hydration,” M.K. Shukla and J.Leszczynski. J. Phys. Chem. A, (2000), 104, 3021. https://doi.org/10.1021/jp9940912

• The Interactions of Square Platinum(II) Complexes with Guanine and Adenine: A Quantum-Chemical Ab Initio Study of Metalated Tautomeric Forms. J. V. Burda, J. Sponer, J. Leszczynski. J. Biol. Inorg. Chem., (2000), 5, 178. https://doi.org/10.1007/s007750050362

• Molecular Structure and IR Spectra of Bromomethanes by DFT and post-Hartree–Fock MP2 and CCSD(T) Calculations.  R. Venkatraman, J.S. Kwiatkowski, G. Bakalarski, J. Leszczynski. Mol. Phys., (2000), 98, 371. https://doi.org/10.1080/00268970009483302

• Structures and Properties of Mixed DNA Bases Tetrads: Nonempirical ab initio HF and DFT Studies. J.Gu and J.Leszczynski. J. Phys. Chem. A, (2000), 104, 1898. https://doi.org/10.1021/jp992944k

• Revealing the Role of Water in the Acid-Base Interaction between the Phosphate Groups of DNA and the Amino-Acid Side Chains of Proteins: A Density Functional Theory Study of Molecular Models.  A.Pelmenschikov, X.Yin, and J.Leszczynski. J. Phys. Chem. B, (2000), 104, 2148. https://doi.org/10.1021/jp9934376

• Investigations of the Excited-State Properties of Isocytosine: An ab initio Approach.  M.K.Shukla, J.Leszczynski. Int. J. Quant. Chem., (2000), 77, 240. https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<240::AID-QUA22>3.0.CO;2-Z

• Transition from Regular to Stochastic Motion in H3+ Molecule: An ab Initio Classical Trajectory Study, P. Babinec, E. Jakubikova, J. Leszczynski. Z. Naturforsch., (2000), 55a, 478. https://doi.org/10.1515/zna-2000-3-417

• A Direct-Dynamics Study of Proton Transfer through Water Bridges in Guanine and 7-Azaindole. Z.Smedarchina, W.Siebrand, A.Fernandez-Ramos, L.Gorb, and J.Leszczynski. J. Chem. Phys., (2000), 112, 566. https://doi.org/10.1063/1.480549

• The Electron Affinity Properties of NO(N2O)n- (n=1,2) Complexes. R. Gora, S. Roszak, J. Leszczynski. Asian J. Spectr., (2000), 4, 1.

• Aromatic Base Stacking in DNA. From ab initio Calculations to Molecular Dynamics Simulations. J. Sponer, I. Berger, N. Spackova, J. Leszczynski, P. Hobza. J. Biomol. Struct. Dyn. (Conversation 11), (2000), 2, 383. https://doi.org/10.1080/07391102.2000.10506597

• The Interaction of Nitrobenzene with the Hydrate Basal Surface of Montmorillonite: ab Initio Study,” L. Gorb, J. Gu, D. Leszczynska, J. Leszczynski. Phys. Chem. Chem. Phys., (2000), 2, 5007. https://doi.org/10.1039/b004698l

• Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship.  P.B. Tchounwou, B. Wilson, A. Ishaque, R. Ransome, M.-J. Huang, J. Leszczynski. Int. J. Mol. Sci., (2000), 1, 63. https://doi.org/10.3390/ijms1040063

• Modeling of the Hydration Shell of Uracil and Thymine. O.V. Shishkin, L. Gorb, and J. Leszczynski. Int. J. Mol. Sci., (2000), 1, 17. https://doi.org/10.3390/ijms1020017