List of Publications

• Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases: N6-Metalated Adenine and N4-Metalated Cytosine, Theoretical and Experimental Views.  J.Sponer, J.E.Sponer, L.Gorb, J.Leszczynski, and B.Lippert. J. Phys. Chem. A, (1999), 103, 11406. https://doi.org/10.1021/jp992337x

• cis-[Pt(NH3)2]2+ Coordination to the N7 and O6 Sites of a Guanine—Cytosine Pair: Disruption of the Watson—Crick H-bonding Pattern. A.Pelmenschikov, I.Zilberberg, J.Leszczynski, A.Famulari, M.Sironi, M.Raimondi. Chem. Phys. Lett., (1999), 314, 496. https://doi.org/10.1016/S0009-2614(99)01156-2

• The Structures, Thermodynamics, and Nature of Interactions of Silanium Cations Shellvated by Molecular Hydrogen, SiH3+(H2)n (n = 1-11).  S. Roszak, J. Leszczynski. Chem. Phys. Lett., (1999), 314, 333. https://doi.org/10.1016/S0009-2614(99)01054-4

• A Model Molecule Study of the O-centered and the C-centered Free Radical Intermediates of Artemisin,” J. Gu, K. Chen, H. Jiang, J. Leszczynski. THEOCHEM, (1999), 491, 57. https://doi.org/10.1016/S0166-1280(99)00070-6

• The Radical Transformation of Artemisin: A DFT Study.  J.Gu, K.Chen, H.Jiang, and J.Leszczynski. J. Phys. Chem. A, (1999), 103, 9364. https://doi.org/10.1021/jp992577c

• Structure and Nature of the Interaction of the CH3N2+ Ion Shellvated by H2 Molecules: CH3N2+(H2)n=1-9.  R.Gora, S.Roszak, and J.Leszczynski. J. Phys. Chem. A, (1999), 103, 9138. https://doi.org/10.1021/jp992212s

• An ab initio and Matrix Isolation Infrared Study of the 1:1 C2H2-CHCl3 Adduct.  E. D. Jemmis, K. T. Giju, K. Sundararajan, K. Sankaran, V. Vidya, K. S. Viswanathan, and J. Leszczynski. J. Mol. Struct., (1999), 510, 59. https://doi.org/10.1016/S0022-2860(99)00027-7

• A Theoretical Study of the Structures and Energetics of O-Arn (n = 1-6) clusters. S.Roszak, R.Gora, J.Leszczynski. Chem. Phys. Lett., (1999), 313, 198. https://doi.org/10.1016/S0009-2614(99)01053-2

• From the Nonplanarity of the Amino Group to the Structural Nonrigidity of the Molecule: A Post-Hartree—Fock Ab Initio Study of 2-Aminoimidazole.  D. M. Hovorun, L. Gorb, J. Leszczynski. Int. J. Quant. Chem., (1999), 75, 245. https://doi.org/10.1002/(SICI)1097-461X(1999)75:3<245::AID-QUA14>3.0.CO;2-0

• Quantum Chemical Study of Ground-State Merocyanine 540 Model Compounds.  P.Mach, J.Urban, J.Leszczynski. Int. J. Quant. Chem., (1999), 75, 741. https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<741::AID-QUA40>3.0.CO;2-5

• Specific Solvation Effects on the Structures and Properties of Neutral and One-Electron Oxidized Formamidine-Formamide Complexes. A Theoretical ab Initio Study.  N.U.Zhanpeisov, J.Leszczynski. J. Phys. Chem. A, (1999), 103, 8317. https://doi.org/10.1021/jp991796v

• Metal Ions in Non-complementary DNA base pairs: an Ab Initio Study of Cu(I), Ag(I), and Au(I) Complexes with the Cytosine-Adenine Base Pair. J.Sponer, M.Sabat, J.V.Burda, J.Leszczynski, P.Hobza, B.Lippert. J. Biol. Inorg. Chem., (1999), 4, 537. https://doi.org/10.1007/s007750050376

• Atomization Energies, Formation Enthalpies, Bond Dissociation Energies, and Adiabatic Electro Affinities of the PFn/PFn- Series, n = 1-6.  J. Gu and J. Leszczynski. J. Phys. Chem. A, (1999), 103, 7856. https://doi.org/10.1021/jp990792n

• Theoretical Study of Complexation of Phosphodiester Linkage with Alkali and Alkaline-Earth Cation. V. V. Murashov and J. Leszczynski. J. Phys. Chem. B, (1999), 103, 8391. https://doi.org/10.1021/jp9915735

• A New Insight into the Structure and Stability of Hoogsteen Hydrogen Bonded G-tetrad: An ab initio SCF Study,” J.Gu, J.Leszczynski, M.Bansal. Chem. Phys. Lett., (1999), 311, 209. https://doi.org/10.1016/S0009-2614(99)00821-0

• A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in Isolated and Monohydrated Cytosine and Isocytosine Molecules.  L. Gorb, Y. Podolyan, J. Leszczynski. THEOCHEM, (1999), 487, 47. https://doi.org/10.1016/S0166-1280(99)00139-6

• Specific Solvation Effects on the Structures and Properties of Watson-Crick and Reverse Watson-Crick Isocytosine-Cytosine and Guanine-Cytosine Base Pairs: a Theoretical Ab Initio Study.  N.U.Zhanpeisov, J.Leszczynski. THEOCHEM, (1999), 487, 107. https://doi.org/10.1016/S0166-1280(99)00144-X

• Theoretical Investigation on Closed-Shell Silicon Clusters Doped with Cu Atoms. F. Hagelberg, I. Yanov, J. Leszczynski. THEOCHEM, (1999), 487, 183. https://doi.org/10.1016/S0166-1280(99)00153-0

• Small-Ring Geminanes—New Hypothetical Molecules with Inverted Carbon Atoms. H.Dodziuk, J.Leszczynski, K.Jackowski. J. Org. Chem., (1999), 64, 6177. https://doi.org/10.1021/jo990040p

• Adsorption of 1,3,5-Trinitrobenzene on the Siloxane Sites of Clay Minerals: Ab Initio Calculations of Molecular Models,” A. Pelmenschikov and J. Leszczynski. J. Phys. Chem. B, (1999), 103, 6886. https://doi.org/10.1021/jp990091q

• Bonding in Hypohalous Acids HOX (X=F, Cl, Br, and I) from the Topological Analysis of the Electron Localization Function.  S. Berski, B. Silvi, Z. Latajka, J. Leszczynski. J. Chem. Phys., (1999), 111, 2542. https://doi.org/10.1063/1.479532

• Interactions of Hydrated IIa and IIb Group Metal Cations  with Thioguanine-Cytosine  DNA  Base Pair: Ab initio and Density Functional Theory Investigation of Polarization Effects, Differences among Cations, and Flexibility of the Cation Hydration Shell.  J. Šponer, J.V. Burda, J. Leszczynski, P. Hobza. J. Biomol. Struct. Dyn., (1999), 17, 61. https://doi.org/10.1080/07391102.1999.10508341

• Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface. N.U.Zhanpeisov, J.W.Adams, S.L.Larson, C.A.Weiss, Jr., B.Zh.Zhanpeisova, D.Leszczynska, and J.Leszczynski. Struct. Chem., (1999), 10, 285. https://doi.org/10.1023/A:1022047018596

• Theoretical Quantum Chemical Study of Tautomerism and Proton Transfer in 6,8-Dithioguanine. N. U. Zhanpeisov, W. W. Cox, J. Leszczynski. J. Phys. Chem. A, (1999), 103, 4564. https://doi.org/10.1021/jp990173e

• Py*Pu·Py Type Triplexes with Modified Bases: Ab Initio SCF-MO Studies toward Improved DNA Recognition. D. Venkateswarlu, J. Leszczynski. J. Phys. Chem. A, (1999), 103, 3489. https://doi.org/10.1021/jp9843508

• An Ab Initio Study of the Structures and Properties of the XH42+ and XH62+ (X = C, Si, Ge) Dications.  P. Babinec, J. Leszczynski. Int. J. Quant. Chem., (1999), 72, 319. https://doi.org/10.1002/(SICI)1097-461X(1999)72:4<319::AID-QUA14>3.0.CO;2-6

• A DFT Study of the Water-Assisted Intramolecular Proton Transfer in the Tautomers of Adenine.  J. Gu, J.Leszczynski. J. Phys. Chem. A, (1999), 103, 2744. https://doi.org/10.1021/jp982713y

• Interaction of the Adenine-Thymine Watson-Crick and Adenine-Adenine Reverse-Hoogsteen DNA Base Pairs with Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and IIb (Zn2+, Cd2+, Hg2+) Metal Cations: Absence of the Base Pair Stabilization by Metal-Induced Polarization Effects. J. Sponer, M. Sabat, J.V. Burda, J. Leszczynski, P. Hobza. J. Phys. Chem. B, (1999), 103, 2528. https://doi.org/10.1021/jp983744w

• Investigation of Some Nucleic Acid Base Analogs. Y.V.Rubin, J.Leszczynski. Nucleosides & Nucleotides, (1999), 18, 1119.  https://doi.org/10.1080/15257779908041664

• Stability of Allylbenzene Conformers Revised: A Quantum-Chemical Study. J. Urban, P. Mach, and J. Leszczynski. Struct. Chem., (1999), 10, 79. https://doi.org/10.1023/A:1022075628455

• The Contribution of Ring Conformational Flexibility into the Relative Stability of Isomeric Cyclohexadienes.  O.V. Shishkin, J. Leszczynski. Chem. Phys. Lett., (1999), 302, 262. https://doi.org/10.1016/S0009-2614(99)00105-0

• Adsorption of the Phosphate Groups on Silica Hydroxyls: An ab Initio Study. V. Murashov, J. Leszczynski. J. Phys. Chem. A, (1999), 103, 1228. https://doi.org/10.1021/jp981996r

• Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine.  J. Gu and J. Leszczynski. J. Phys. Chem. A, (1999), 103, 577. https://doi.org/10.1021/jp9822900

• Possibility of the Existence of Non-Carbon Fullerenes:  Ab Initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species.  J. Leszczynski and I. Yanov. J. Phys. Chem. A, (1999), 103, 396. https://doi.org/10.1021/jp9822541

• Phototautomeric Reaction, Tautomerism, and Infrared Spectra of 6-Thiopurine. Experimental Matrix Isolation and Quantum-Mechanical (Conventional ab Initio and Density-Functional Theory) Studies. L. Lapiski, M.J. Nowak, J.S. Kwiatkowski, and J. Leszczynski. J. Phys. Chem. A, (1999), 103, 280. https://doi.org/10.1021/jp982805n

• An Active Site Model and the Catalytic Activity Mechanism of the New Fullerene-Based Catalyst—(2-C60)Pd(PPh3)2.  E. Sulman, I. Yanov, and J. Leszczynski. Fullerene Sci. and Tech., (1999), 7, 467. https://doi.org/10.1080/10641229909350295

• The Investigation of Physical Properties on 5-azacytosine–Guanine Dimer. Y. Rubin, J.Leszczynski. Biophisychnyj Visnyk, (1999), 4, 7.

• Oxygen-Bound Fluorine (O-F): Ab Initio Investigations of the Hypofluorous Acid Dimer. S. Berski, J. Lundell, Z.Latajka, and J. Leszczynski. J. Phys. Chem. A, (1998), 102, 10768. https://doi.org/10.1021/jp982189v

• Reverse Watson-Crick Isocytosine-Cytosine and Guanine-Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water Cluster.  N. U. Zhanpeisov, J.Sponer, J. Leszczynski. J. Phys. Chem. A, (1998), 102, 10374. https://doi.org/10.1021/jp9827126

• Theoretical Investigations on Small Closed-Shell SiliconN Clusters.  F. Hagelberg, J. Leszczynski and V.Murashov. THEOCHEM, (1998), 454, 209. https://doi.org/10.1016/S0166-1280(98)00291-7

• Post-Hartree—Fock Study on Biologically Important Di- and Tripyrrolic Compounds — Precursors to the Active Site of Phytochrome.  L. Gorb, A. Korkin and J. Leszczynski. THEOCHEM, (1998), 454, 217. https://doi.org/10.1016/S0166-1280(98)00292-9

• Intramolecular Proton Transfer in Monohydrated Tautomers of Cytosine: An Ab initio Post-Hartree—Fock Study.  L. Gorb, J. Leszczynski. Int. J. Quant. Chem., (1998), 70, 855. https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<855::AID-QUA31>3.3.CO;2-V

• Searches on the Potential Energy Hypersurfaces of GeCH2, GeSiH2, and Ge2H2. A. J. Boone, D. H. Magers, J.Leszczynski. Int. J. Quant. Chem., (1998), 70, 925. https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<925::AID-QUA38>3.3.CO;2-I

• Specific Solvation Effects on the Structures and Properties of the Isocytosine-Cytosine. Theoretical ab Initio Study.  N. U. Zhanpeisov, J. Leszczynski. J. Phys. Chem. B, (1998), 102, 9109. https://doi.org/10.1021/jp9817271

• Initiation Reactions of Lipid Peroxidation: A Raman Spectroscopic and Quantum-Mechanical Study.  H.Tachikawa, M.Polek, J.Q.Huang, J.Leszczynski, A.K.Salahudeen, and J.S.Kwiatkowski. Applied Spectroscopy, (1998), 52, 1479. https://doi.org/10.1366/0003702981942906

• A DFT Study of the Models of the Bronsted Acid Sites of Zeolite Catalysts.  J. Gu, L. Gorb, J. Leszczynski. Struct. Chem., (1998), 9, 319. https://doi.org/10.1023/A:1022406808935

• Stabilization of the PurinePurinePyrimidine DNA Base Triplets by Divalent Metal Cations. J. Sponer, M.Sabat, J.V.Burda, A.N.Doody, J.Leszczynski, and P.Hobza. J. Biomol. Struct. Dyn., (1998), 16, 139. https://doi.org/10.1080/07391102.1998.10508235

• Stretching the Limits: According to High-Level Ab Initio Calculations C-O Bonds Are Longer than the Central C-C One in Hypothetical 2-Oxabicyclobutane. H. Dodziuk and J. Leszczynski. Polish J. Chem., (1998), 72, 2030.

• Tautomerism and Proton Transfer in 6-Selenoguanine: A Post Hartree—Fock Level ab Initio SCF-MO Investigation. D. Venkateswarlu and J. Leszczynski. J. Phys. Chem. A, (1998), 102, 6161. https://doi.org/10.1021/jp980573m

• The Specific Solvation Effects on the Structures and Properties of Adenine—Uracil Complexes: A Theoretical ab initio Study.  N. Zhanpeisov and J. Leszczynski. J. Phys. Chem. A, (1998), 102, 6167. https://doi.org/10.1021/jp9806260

• Interaction between the Guanine—Cytosine Watson—Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) Metal Cations.  J. Sponer, J.V.Burda, M. Sabat, J. Leszczynski and P.Hobza. J. Phys. Chem. A, (1998), 102, 5951. https://doi.org/10.1021/jp980769m

• Ab Initio Study of the Structure of Isocytosine—Cytosine Standard Watson—Crick Base Pairs in the Gas Phase and in Water. N.U. Zhanpeisov and J. Leszczynski. Int. J. Quant. Chem., (1998), 69, 37. https://doi.org/10.1002/(SICI)1097-461X(1998)69:1<37::AID-QUA6>3.3.CO;2-9

• Tautomeric Equilibria in 8-Oxopurines: Implications for Mutagenicity.  D. Venkateshwarlu and J. Leszczynski. J. Comp. Aided Mol. Des., (1998), 12, 373. https://doi.org/10.1023/A:1008067110965

• The Existence of Two Isometric Forms of Monofluorinated Hydrogen Sulfide: A New Theoretical Rationale for Experimentally Observed Infrared Spectrum. P.Babinec and J.Leszczynski. Polish J. Chem., (1998), 72, 1630.

• Theoretical Study of Rotational Isomerism in Ethyl Pseudohalides. J. Urban, A. Nowek, R.Venkatraman, P.Babinec and J. Leszczynski. Struct. Chem., (1998), 9, 161. https://doi.org/10.1023/A:1022459212570

• Intramolecular Proton Transfer in Mono- and Dihydrated Tautomers of Guanine: An ab Initio Post Hartree—Fock Study. L. Gorb and J. Leszczynski. J. Am. Chem. Soc., (1998), 120, 5024. https://doi.org/10.1021/ja972017w

• Spectroscopic Identification of 2,4-pyrimidinethiol: an Experimental Matrix Isolation ab initio Hartree—Fock and Density Functional Theory Study.  L. Lapinski, M. J. Nowak, R. Kolos, J.S.Kwiatkowski and J. Leszczynski. Spectrochim. Acta A, (1998), 54, 685. https://doi.org/10.1016/S1386-1425(97)00278-3

• Does the Methyl Group Form a Hydrogen Bond? Ab initio Post Hartree—Fock Study on Ethane-Hydrogen Cyanide Complex. J. Komasa, K. Szalewicz, J. Leszczynski. Chem. Phys. Letters, (1998), 285, 449. https://doi.org/10.1016/S0009-2614(98)00053-0

• The Potential Energy Surface of Guanine is not Flat: An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions.  J. Leszczynski. J. Phys. Chem. A, (1998), 102, 2357. https://doi.org/10.1021/jp972950l

• Comparative ab Initio Study of Molecular Structures and Relative Stabilities of Germanone, Germathione, Germaselenone and Their Structural Isomers. A. Nowek, R. Sims, P. Babinec and J. Leszczynski. J. Phys. Chem. A., (1998), 102, 2189. https://doi.org/10.1021/jp972532g

• Prototropic Equilibria in 4-Thiouracil: A Combined Spectroscopic and ab Initio SCF-MO Investigation.  Y.V.Rubin, Y. Morozov, D. Venkateshwarlu and J. Leszczynski. J. Phys. Chem. A, (1998), 102, 2194. https://doi.org/10.1021/jp9726798

• Cyclic-AlO2 Revisited. E.F. Archibong, J. Leszczynski, R. Sullivan. THEOCHEM, (1998), 425, 123. https://doi.org/10.1016/S0166-1280(97)00163-2

• Computational Design of Clay Minerals: Hydration of Mg-exchange Cation Located in Ditrigonal Cavity. L.G. Gorb, E.V. Akseninki, J.W. Adams, S.L. Larson, C.A. Weiss, D. Leszczynska, J. Leszczynski. THEOCHEM, (1998), 425, 129. https://doi.org/10.1016/S0166-1280(97)00164-4

• Theoretical ab Initio and Semiempirical Studies on Biologically Important Di  and Oligopyrrolic Compounds. Pyrromethenone and Biliverdin. L. Gorb, A. Korkin, J. Leszczynski, A. Varnek, F. Mark and K. Schaffner. THEOCHEM, (1998), 425, 137. https://doi.org/10.1016/S0166-1280(97)00165-6

• A Post-Hartree—Fock Quantum Chemical Investigation on Biuret Planarity. A. Jabalameli, A.Nowek, O. Hart, R.Sullivan and J. Leszczynski. THEOCHEM, (1998), 425, 161. https://doi.org/10.1016/S0166-1280(97)00213-3

• New Aspects of Weak C-H··· Bonds: Intermolecular Interactions Between Alicyclic and Aromatic Rings in Crystals of Small Compounds, Peptides and Proteins.  Z. Ciunik, S. Berski, J. Leszczynski. J. Mol. Struct., (1998), 442, 125. https://doi.org/10.1016/S0022-2860(97)00288-3

• Matrix Isolation and DFT Quantum Mechanical Studies of Vibrational Spectra of Uracil and Its Methylated Derivatives. K. Szczepaniak, W.B. Person, J. Leszczynski and J.S. Kwiatkowski. Polish J. Chem., (1998), 72, 402.

• Ab Initio HF and Density Functional Theory Studies of C60@Si60. E. D. Jemmis, J.Leszczynski and E. Osawa. Fullerene Sci. Technol., (1998), 6, 271. https://doi.org/10.1080/10641229809350200

• An ab Initio Study of the Electronic Structure and Relative Stability of the Halogenated Thiophosphorus Compounds SPX (X = Cl, F, Br) and Their Isomers. A. Nowek, R. Richardson, P. Babinec, and J. Leszczynski. J. Mol. Struct., (1997), 436-437, 419. https://doi.org/10.1016/S0022-2860(97)00116-6

• Molecular Structure and Infrared Spectra of Furan, Thiophene, Selenophene and Their 2,5-N and 3,4-N Derivatives: Density Functional Theory and Conventional Post-Hartree—Fock MP2 Studies. J.S. Kwiatkowski, J.Leszczynski, I. Treca. J. Mol. Struct., (1997), 436-437, 451. https://doi.org/10.1016/S0022-2860(97)00125-7

• Ab Initio Prediction of the Geometry and IR Frequencies of the Mono- and Dihydrated Complexes of the Oxo-Amino-Tautomers of Guanine. L. Gorb and J. Leszczynski. Int. J. Quant. Chem., (1997), 65, 759. https://doi.org/10.1002/(SICI)1097-461X(1997)65:5<759::AID-QUA42>3.0.CO;2-T

• Thioguanine and Thiouracil: Hydrogen Bonding and Stacking Properties. J.poner, J.Leszczynski and P. Hobza. J. Phys. Chem. A, (1997), 101, 9489. https://doi.org/10.1021/jp9720404

• Reactions of Pulsed Laser Evaporated Thallium Atoms with O2. Matrix Infrared Spectra of New TlO2 Species. Trends in Group 13 Dioxides and Dioxide Anions. L. Andrews, G.P.Kushto, J. T. Yustein, E. Archibong, R.Sullivan and J. Leszczynski. J. Phys. Chem. A, (1997), 101, 9077. https://doi.org/10.1021/jp9723325

• Interaction of DNA Base Pairs with Various Metal Cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+ and Hg2+): Nonempirical ab Initio Calculations on Structures, Energies, and Nonadditivity of the Interaction. J.V.Burda, J. Sponer, J. Leszczynski and P. Hobza. J. Phys. Chem. B, (1997), 101, 9670. https://doi.org/10.1021/jp963753+

• Tautomeric Rearrangements in Mono- and Dichalcogenide Analogs of Formic Acid, HC(X)YH (X,Y = O, S, Se, Te): A Theoretical Study. E.D.Jemmis, K.T.Giju, J.Leszczynski. J. Phys. Chem. A, (1997), 101, 7389. https://doi.org/10.1021/jp970838h

• Comment on “Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases,” P.Hobza, J.Sponer, and J. Leszczynski. J. Phys. Chem. B, (1997), 101, 8038. https://doi.org/10.1021/jp970622f

• Density Functional Theory and Post-Hartree—Fock Studies on Molecular Structure and Harmonic Vibrational Spectrum of Formaldehyde. J. Leszczynski, L. Goodman, J.Kwiatkowski. Theor. Chem. Acc., (1997), 97, 195. https://doi.org/10.1007/s002140050253

• Structures and Energies of Seleno Derivatives of Biuret. Ab Initio Comparative Studies of Diselenobiuret, Selenobiuret, and Selenothiobiuret. A. Jabalameli, A. Nowek, R. H. Sullivan and J. Leszczynski. Struct. Chem., (1997), 8, 245. https://doi.org/10.1007/BF02252968

• Base Base and Deoxyribose Base Stacking Interactions in B DNA and Z DNA: A Quantum-Chemical Study. J.Sponer, H. A. Gabb, J. Leszczynski, and P. Hobza. Biophys. J., (1997), 73, 76. https://doi.org/10.1016/S0006-3495(97)78049-4

• Tautomerism of Thioguanine: From Gas Phase to DNA. M. Stewart, J. Leszczynski, Y. Rubin and Y. Blagoi. J. Phys. Chem. A, (1997), 101, 4753. https://doi.org/10.1021/jp9638301

• Coupled-Cluster and Density Functional Calculations of the Molecular Structure, Infrared Spectra, Raman Spectra, and Harmonic Force Constants for Methanol. J. Florin, J. Leszczynski, B. G. Johnson and L. Goodman. Mol. Phys., (1997), 91, 439. https://doi.org/10.1080/002689797171337

• Molecular Structure of the GeH2···OH2 Complex. A. Nowek and J. Leszczynski. J. Phys. Chem. A, (1997), 101, 3784. https://doi.org/10.1021/jp963831t

• Interactions of Hydroxyurea with a Water Molecule. Ab Initio Molecular Orbital Study. A.Jabalameli, N.U.Zhanpeisov, A Nowek, R. H. Sullivan, and J. Leszczynski. J. Phys. Chem. A, (1997), 101, 3619. https://doi.org/10.1021/jp9700903

• Theoretical ab Initio Study of CN2O3 Structures: Prediction of New High Energy Molecules. A. Korkin, A.Lowrey,  J. Leszczynski, D. B. Lempert and R. J. Bartlett. J. Phys. Chem. A, (1997) 101, 2709. https://doi.org/10.1021/jp963836q

• Hydrogen bonded Trimers of DNA Bases and their Interaction with Metal Cations: Ab initio Quantum-Chemical and Empirical Potential Study. J. Sponer, J. V. Burda, P. Mejzlk, J.Leszczynski, and P. Hobza. J. Biomol. Struct. Dyn., (1997), 14, 613. https://doi.org/10.1080/07391102.1997.10508161

• The Quest for a Planar and Pyramidal Carbon Atom. Part 4: An Unsuccessful Search for Pyramidal Carbon Atoms in Hypothetical Unsaturated Conjugated Paddlane. H. Dodziuk, J.Leszczynski, and K. S. Nowinski. J. Mol. Struct. (THEOCHEM), (1997), 391, 201. https://doi.org/10.1016/S0166-1280(96)04801-4

• Density Functional Theory Study on Molecular Structure and Vibrational IR Spectra of Isocytosine. J.S.Kwiatkowski and J. Leszczynski. Int. J. Quant. Chem., (1997), 61, 453. https://doi.org/10.1002/(SICI)1097-461X(1997)61:3<453::AID-QUA12>3.0.CO;2-A

• Molecular Structures, Vibrational Spectra, and Rotational Barriers of C2H6, Si2H6, SiGeH6 and Ge2H6 — Experiment and Theory in Harmony. J. Urban, P. R. Schreiner, G. Vacek, P. Schleyer, J. Q. Huang, and J.Leszczynski. Chem. Phys. Lett., (1997), 264, 441. https://doi.org/10.1016/S0009-2614(96)01341-3

• Ionic to Covalent Bonding: A Density Functional Theory Study of Linear and Bent X2Y3 Monomers (X = B, Al, Ga, In; Y = O, S, Se). E.D. Jemmis, K.T. Giju and J. Leszczynski. Electron.  J. Theor. Chem., (1997), 2, 130. https://doi.org/10.1002/ejtc.37

• Canonical Transformations Method for Calculation of Molecular Vibrational Spectra. I.Huba, P.Babinec, J.Urban, P. Mach, J. Mik, M. Polek, J. Leszczyski. Asian J. Spectroscopy, (1997), 1, 181.

• Interactions of water with nucleic acid bases and their H-bonded complexes: A rigorous ab initio study. Leszczynski. J. Abstr. Pap. Am. Chem. S., (1997), 213, 193-PHYS.

• Amino Groups in Nucleic Acid Bases, Aniline, Aminopyridines, and Aminotriazine are Nonplanar: Results of Correlated Ab Initio Quantum Chemical Calculations and Anharmonic Analysis of the Aniline Inversion Motion. O. Bludsky, J. Sponer, J. Leszczynski, V. Spirko, and P. Hobza. J. Chem. Phys., (1996), 105, 11042. https://doi.org/10.1063/1.472904

• Theoretical ab Initio Study of CN2O2 Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule. A.Korkin, J. Leszczynski, and R. J. Bartlett. J. Phys. Chem., (1996), 100, 19840. https://doi.org/10.1021/jp961902i

• 2,4-Diselenouracil Tautomers: Structures, Energies, and a Comparison with Uracil and 2,4-Dithiouracil. J.Leszczynski and J. Sponer. J. Mol. Struct. (THEOCHEM), (1996), 388, 237. https://doi.org/10.1016/S0166-1280(96)80037-6

• Trisilaallyl Cation and Related Si3H5+ Structures. Departures from the Corresponding Carbon Species. A.A.Korkin, V.V.Murashov, J.Leszczynski, P.v.R.Schleyer. J. Mol. Struct. (THEOCHEM), (1996), 388, 43. https://doi.org/10.1016/S0166-1280(96)80017-0

• Theoretical ab Initio and Semiempirical Studies of Biologically Important Di- and Oligopyrrolic Compounds: Pyrromethene and Protonated Pyrromethene. A. Korkin, R. Mark, K. Schaffner, L.Gorb, J. Leszczynski.  J. Mol. Struct. (THEOCHEM), (1996), 388, 121. https://doi.org/10.1016/S0166-1280(96)80026-1

• Hartree—Fock and Post-Hartree—Fock Studies on cis trans Equilibrium of Fluoroformyl Hypofluorite FC(O)OF: Reliability of Predicted Thermodynamic Properties and Molecular Structures. A. Nowek and J. Leszczynski. Mol. Phys., (1996), 89, 1445. https://doi.org/10.1080/002689796173282

• Post-Hartree—Fock and DFT Level Study on Cl2CO..Cl2 Complex: Accurate Molecular Parameters, Harmonic Vibrational Frequencies, and Interaction Energies. A. Nowek and J.Leszczynski. Int. J. Quant. Chem., (1996), 60, 1007. https://doi.org/10.1002/(SICI)1097-461X(1996)60:5<1007::AID-QUA7>3.0.CO;2-4

• Infrared Spectra of Thiouracils: Experimental Matrix Isolation and Ab Initio Hartree—Fock, Post-Hartree—Fock and Density Functional Theory Studies. L. Lapinski, H. Rostkowska, M.Nowak, J. Kwiatkowski, and J.Leszczynski. Vibrational Spectroscopy, (1996), 13, 23. https://doi.org/10.1016/0924-2031(96)00026-4

• Post-Hartree—Fock Study on Ar HCO+ and He HCO+ Complexes. A Critical Examination of Experimental Data. A. Nowek and J. Leszczynski. J. Chem. Phys., (1996), 105, 6388. https://doi.org/10.1063/1.472467

• Hydrogen Bonding and Stacking of DNA Bases: A Review of Quantum-Chemical ab initio Studies. J. Sponer, J.Leszczynski, and P. Hobza. J. Biomol. Struct. Dyn., (1996), 14, 117. PMID:877568

• Existence of Two Distinct Isomeric Forms of Me(OH)SiCH2. A Theoretical Confirmation. R.Venkatraman, A.Nowek, and J. Leszczynski. J. Phys. Chem., (1996), 100, 11616. https://doi.org/10.1021/jp960595d

• Molecular Structures of 10-Valence Electron Species. 4. Potential Energy Surfaces and Properties of HSiX+ (X = O, S, Se). A. Nowek, J. Leszczynski. J. Phys. Chem., (1996), 100, 7361. https://doi.org/10.1021/jp951739b

• Base Stacking in Cytosine Dimer. A Comparison of Correlated Ab Initio Calculations with Three Empirical Potential Models and Density Functional Theory Calculations. J. Sponer, J.Leszczynski, and P. Hobza. J. Comp. Chem., (1996), 17, 841. https://doi.org/10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S

• Molecular and Electrostatic Properties of the N Methylated Nucleic Acid Bases by Density Functional Theory. G.Bakalarski, P. Grochowski, J. Kwiatkowski, B. Lesyng, and J.Leszczynski. Chem. Phys., (1996), 204, 301. https://doi.org/10.1016/0301-0104(95)00413-0

• Nonplanar DNA Base Pairs. J.Sponer, J. Florian, P. Hobza, and J. Leszczynski. J. Biomol. Struct. Dyn., (1996), 13, 827. https://doi.org/10.1080/07391102.1996.10508895

• IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine. J. Florian, V. Baumruk, and J. Leszczynski. J. Phys. Chem., (1996), 100, 5578. https://doi.org/10.1021/jp953284w

• Nature of Nucleic Acid—Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Boned Base Pairs. J.Sponer, J.Leszczynski and P. Hobza. J. Phys. Chem., (1996), 100, 5590. https://doi.org/10.1021/jp953306e

• Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine Cytosine Base Pairs: An Energetic Perspective. J. Florian, J. Leszczynski. J. Am. Chem. Soc., (1996), 118, 3010. https://doi.org/10.1021/ja951983g

• Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine 15N Isotopomers. M. Nowak, L. Lapinski, J. S.Kwiatkowski, J. Leszczynski. J. Phys. Chem., (1996), 100, 3527. https://doi.org/10.1021/jp9530008

• Getting the Shape of Methyl Internal Rotation Potential Surfaces Right. L. Goodman, T.Kundu and J.Leszczynski. J. Phys. Chem., (1996), 100, 2770. https://doi.org/10.1021/jp951044a

• Molecular Structure and Vibrational IR Spectra of the 2-Hydroxypyridine/2(1H) pyridinone System and Its Thio and Seleno Analogs: Density Functional Theory Versus Conventional Ab Initio Calculations. J. S. Kwiatkowski, J. Leszczynski. J. Mol. Struct., (1996), 376, 325. https://doi.org/10.1016/0022-2860(95)09075-4

• An Ab Initio Study on HXC=O..HY Molecular Complexes (X, Y = F, Cl). A. Nowek and J.Leszczynski. Int. J. Quant. Chem., (1996), 57, 757. https://doi.org/10.1002/(SICI)1097-461X(1996)57:4<757::AID-QUA23>3.0.CO;2-W

• Base Stacking and Hydrogen Bonding in Protonated Cytosine Dimer: The Role of Molecular Ion-Dipole and Induction Interactions. J. Sponer, J. Leszczynski, V. Vetterl, and P. Hobza.  J. Biomol. Struct. Dyn., (1996), 13, 695. https://doi.org/10.1080/07391102.1996.10508882

• Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation. J. Sponer, J. Leszczynski, P. Hobza. J. Phys. Chem., (1996), 100, 1965. https://doi.org/10.1021/jp952760f

• Ab Initio Study on the Stability and Properties of XYCO..HZ Complexes. III. A Comparative Study of Basis Set and Electron Correlation Effects for H2CO···HCl. A. Nowek and J.Leszczynski. J. Chem. Phys., (1996), 104, 1441. https://doi.org/10.1063/1.471645

• Molecular Structure and Vibrational IR Spectra of Cytosine and Its Thio and Seleno Analogues by Density Functional Theory and Conventional Ab Initio Calculations. J. S. Kwiatkowski, J.Leszczynski. J. Phys. Chem., (1996), 100, 941. https://doi.org/10.1021/jp9514640

• Theoretical Study of Cyclic Si5H5+ Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species? A. A. Korkin, V. V. Murashov, J. Leszczynski, and P. R. Schleyer. J. Phys. Chem., (1995), 99, 17742. https://doi.org/10.1021/j100050a012

• Group 14 Analogs of the Cyclopropenium Ion: Do They Favor Classical Aromatic Structures? E. D. Jemmis, G.N. Srinivas, J. Leszczynski, J. Kapp, A. A. Korkin and P. R. Schleyer. J. Am. Chem. Soc., (1995), 117, 11361. https://doi.org/10.1021/ja00150a043

• Molecular Structure and Vibrational IR spectrum of Ketene. Comparison of Conventional Ab Initio Post-Hartree—Fock and Density Functional Theory Calculations. J. Kwiatkowski and J.Leszczynski. J. Mol. Struct. (THEOCHEM), (1995), 342, 43. https://doi.org/10.1016/0166-1280(95)90081-0

• The Quest for a Planar and Pyramidal Carbon Atom. 3. Can a Tetrahedrally Coordinated Carbon Form a Nearly Linear C C C Bond Angle ? H. Dodziuk, J. Leszczynski and K. S. Nowinski. J. Org. Chem., (1995), 60, 6860. https://doi.org/10.1021/jo00126a041

• Molecular Geometries of Disilane, Silylgermane and Digermane. Is There a Discrepancy Between Experiment and Theory ? J. Leszczynski, J. Q. Huang, P.R. Schreiner, G. Vacek, J.Kapp, P. v. R. Schleyer, H. R. Schaefer III.  Chem. Phys. Lett., (1995), 244, 252. https://doi.org/10.1016/0009-2614(95)00937-Y

• Ab Initio Investigation on Stability and Properties of XYCO···HZ Complexes. II: Post Hartree—Fock Studies on H2CO···HF. A.Nowek, J.Leszczynski. Special Issue Current Trends in Computational  Chemistry, in Struct. Chem., (1995), 6, 255. https://doi.org/10.1007/BF02293118

• Tautomerism of Xanthine: The Second Order Moller Plesset Study. J. Sponer and J. Leszczynski. Special Issue Current Trends in Computational  Chemistry, in Struct. Chem., (1995), 6, 281. https://doi.org/10.1007/BF02293121

• Ab Initio Studies of Methylenecarbene and Isoelectric Species. H. Brody, D. Magers, and J.Leszczynski. Special Issue Current Trends in Computational  Chemistry, in Struct. Chem., (1995), 6, 293. https://doi.org/10.1007/BF02293123

• Ab Initio Predictions of the Molecular Structures and Harmonic Vibrational Frequencies of Ga2O2 Isomers. E.F.Archibong, R. Sullivan, and J. Leszczynski. Special Issue Current Trends in Computational Chemistry, in Struct. Chem., (1995), 6, 339. https://doi.org/10.1007/BF02293128

• Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities. K. B. Wiberg, Y.Thiel, L. Goodman, and J. Leszczynski.  J. Phys. Chem., (1995), 99, 13850. https://doi.org/10.1021/j100038a016

• Partitioned Energetics for Propene Internal Rotation. E. Kundu, L. Goodman, and J.Leszczynski. J. Chem. Phys., (1995), 103, 1523. https://doi.org/10.1063/1.469773

• Theoretical Investigation of the Molecular Structure of the DNA Base Pair. J. Florian and J.Leszczynski. J. Biomol. Struct. Dyn., (1995), 12, 1055. PMID:7626240

• On the Intermolecular Vibrational Modes of the Guanine···Cytosine, Adenine···Thymine and Formamide···Formamide H-bonded Dimers. J. Florian, J. Leszczynski and B. G. Johnson. J. Mol. Struct., (1995), 349, 421. https://doi.org/10.1016/0022-2860(95)08799-2

• Ab Initio Prediction of the Structure, Harmonic Vibrational Frequencies and Dissociation Energy of the H2 GeH3+ H2 Cluster Ion. E. Archibong, P. R. Schreiner, J. Leszczynski, P.Schleyer, H. F. Schaefer III, and R.Sullivan. J. Chem. Phys., (1995), 102, 3667. https://doi.org/10.1063/1.468596

• Energetic Consequences of the Multidimensional Nature of Internal Rotation in Acetaldehyde. L. Goodman, T.Kundu and J. Leszczynski. J. Am. Chem. Soc., (1995), 117, 2082. https://doi.org/10.1021/ja00112a023

• Ab Initio Study of the Structure of Guanine Cytosine Base Pair Conformers in Gas Phase and Polar Solvents. J. Florian, J. Leszczynski, and S. Scheiner. Mol. Phys., (1995), 84, 469. https://doi.org/10.1080/00268979500100321

• What Changes Occur in Vibrational Spectra of Guanine and Cytosine When They Form the Watson Crick Base Pair? A Quantum Chemical SCRF HF/6 31G* Study. J. Florian and J.Leszczynski. Int. J. Quant. Chem.: Quantum Biology Symposium, (1995), 22, 207.  https://doi.org/10.1002/qua.56056072

• Tautomerism of Thioguanine. Experimental Matrix Isolation and Theoretical Quantum-Mechanical Studies. K.Szczepaniak, W. B. Person, J. Leszczynski, J. S. Kwiatkowski. Adv. Biochem., (1995), 41, 300. PMID:8797227

• Electronic Structure of X2Y3 Molecules (X = B, Al, Ga; Y = O, S): A Theoretical Study. E.D.Jemmis, G.Subramanian, S.S.Kumar and  J. Leszczynski. Ind. J. Chem., (1995), 107, 423.