List of Publications

• Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds, Kholod Y.A., Muratov E.N., Gorb L.G., Hill F.C., Artemenko A.G., Kuz'min V.E., Qasim M., Leszczynski J. Environ. Sci. Technol., (2009), 43, 9208-9215. https://doi.org/10.1021/es902566b

• Towards the Development of “Nano-QSARs”: Advances and Challenges, Puzyn, T., Leszczynska D., Leszczynski J. Small, (2009), 5, 2494-2509. https://doi.org/10.1002/smll.200900179

• Comprehensive Investigation of the Energetics of Pyrimidine Nucleoside Formation in a Model Prebiotic Reaction, Y. Sheng, H.D. Bean,  I. Mamajano, N.V. Hud, J.  Leszczynski. J. Am. Chem. Soc., (2009), 131, 16088-16095. https://doi.org/10.1021/ja900807m

• Additive InCHI-based Optimal Descriptors: QSPR Modeling of Fullerene C60 Solubility in Organic Solvents, Toropov A.A., Toropova A.P., Benefanti E., Leszczynska D., Leszczynski J. J. Math. Chem., (2009), 46, 1232. https://doi.org/10.1007/s10910-008-9514-0

• Predicting water solubility of congeners: Chloronaphthalenes-A case study, Puzyn T., Mostrag A., Falandysz J., Kholod Y., Leszczynski J. J. Hazard. Mat., (2009), 170, 1014-1022. https://doi.org/10.1016/j.jhazmat.2009.05.079

• Surface enhanced Raman spectroscopy (SERS) and density functional theory (DFT) study for understanding the regioselective adsorption of pyrrolidinone on the surface of silver and gold colloids, Mdluli P.S., Sosibo N.M., Revaprasadu N., Karamanis P., Leszczynski J. J Mol. Struct., (2009), 935, 32-38. https://doi.org/10.1016/j.molstruc.2009.06.039

• Comprehensive DFT and MP2 Level Investigations of Reaction of 2,3-Dihydro-1,5-benzodiazepine-2-thioenes with Hydrazine, Okovytyy S.I., Sviatenko LK, Gaponov A.O., Tarabara I.N., Kasyan L.i., Leszczynski J.  J. Phys. Chem. A, (2009), 113, 11376-11381. https://doi.org/10.1021/jp9047709

• Interaction of nucleic acid bases with single-walled carbon nanotube, Shukla M.K., Dubey M, Zakar E, Namburu R, Czyznikowska Z., Leszczynski J. Chem. Phys. Lett., (2009), 480, 269-272. https://doi.org/10.1016/j.cplett.2009.09.031

• Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study, Wang J., Gu J., Leszczynski J. J. Phys. Chem. A, (2009), 113, 10224-10230. https://doi.org/10.1021/jp903168c

• Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study”, Kobylecka M., Leszczynski J., Rak J. J. Chem. Phys., (2009), 131, 085103. https://doi.org/10.1063/1.3204939

• Hydration of Guanine: Electronic Singlet Excited States for Complexes with 19 and 27 Water Molecules, Shukla M.K., Leszczynski J. Chem. Phys. Lett., (2009), 478, 254-259. https://doi.org/10.1016/j.cplett.2009.07.081

• Effect of a pH Change on the Conformational Stability of the Modified Nucleotide Queuosine Monophosphate, Kosenkov D., Kholod Y.A., Gorb L., Shishkin O.V., Kuramshina G.M., Dovbeshko G.I., Leszczynski J. J. Phys. Chem. A, (2009), 113, 9386-9395. https://doi.org/10.1021/jp903993s

• Theoretical Investigations of the Structure and Bonding of Several Transition Metal Complexes to Probe Their Carbon Monoxide Releasing Properties, Pathak B., Majumdar D., Leszczynski J. Int. J. Quantum Chem., (2009), 109, 2263-2272. https://doi.org/10.1002/qua.22148

• Structure and reactivity of TNT and related species: Application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms, Qasim M., Gorb L., Magers D., Honea P., Leszczynski J., Moore B., Taylor L., Middleton M. J. Hazardous Mat., (2009), 167, 154-163. https://doi.org/10.1016/j.jhazmat.2008.12.105

• Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study, Shishkin O.V., Gorb L., Leszczynski J. Struct. Chem., (2009), 20, 743-749. https://doi.org/10.1007/s11224-009-9477-1

• Electronic Structures and Properties of Pdn-C60-Pdn Nanocontacts: A Theoretical Investigation, Shukla M.K., Zakar E., Dubey M., Leszczynski J. J. Phys. Chem. C, (2009), 113, 11351-11357. https://doi.org/10.1021/jp900370h

• Consensus QSAR Modeling of Phosphor-Containing Chiral ACNE Inhibitors, Kuz'min V.E., Muratov E.N., Artemenko A.G., Varlamova E.V., Gorb L., Wang J., Leszczynski J. QSAR & Combinatorial Science, (2009), 28, 664-677. https://doi.org/10.1002/qsar.200860117

• Erratum: Valence Anions of 9-Methylguanine-1-Methylcytosine Complexes. Computational and Photoelectron Spectroscopy Studies (vol 131, pg 2663, 2009). Szyperska, Anna; Rak, Janusz; Leszczynski, Jerzy; Li, Xiang; Ko, Yeon Jae; Wang, Haopeng; Bowen, Kit H. Journal of the American Chemical Society, (2009), 131(18), 6641-6641. https://doi.org/10.1021/ja9020638

• Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR Study, Kusic H., Rasulev B., Leszczynska D., Leszczynski J., Koprivanac N. Chemosphere, (2009), 75, 1128-1134. https://doi.org/10.1016/j.chemosphere.2009.01.019

• Ab Initio Kinetic Simulation of Gas-Phase Experiments: Tautomerization of Cytosine and Guanine, Kosenkov D., Kholod Y., Gorb L., Shishkin O., Hovorun D.M., Mons M., Leszczynski J. J. Phys. Chem. B, (2009), 113, 6140-6150. https://doi.org/10.1021/jp810570w

• Reply to 'Comment on 'To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers' [Chem. Phys. Lett. 459 (2008) 164]', Gu J., Wang J., Leszczynski J., Xie Y., Schaefer H.F. Chem. Phys. Lett., (2009), 473, 209-210. https://doi.org/10.1016/j.cplett.2009.03.055

• Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions, Barysz M., Mentel L., Leszczynski J. J. Chem. Phys., (2009), 130, 164114. https://doi.org/10.1063/1.3119714

• Dependence of Deformability of Geometries and Characteristics of Intramolecular Hydrogen Bonds in Canonical 2 '-Deoxyribonucleotides on DNA Conformations, Palamarchuk G.V., Shishkin O.V., Gorb L., Leszczynski J. J. Biomolecular Structure & Dynamics, (2009), 26, 653-661. https://doi.org/10.1080/07391102.2009.10507279

• Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor, Zubatyuk R.I., Shishkin O.V., Gorb L., Leszczynski J. J. Phys. Chem. A, (2009), 113, 2943-2952. https://doi.org/10.1021/jp8100859

• DFT Investigation of the Interaction of Gold Nanoclusters with Nucleic Acid Base Guanine and the Watson-Crick Guanine-Cytosine Base Pair, Shukla M.K., Dubey M., Zakar E., Leszczynski J. J. Phys. Chem. C, (2009), 113, 3960-3966. https://doi.org/10.1021/jp808622y

• In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results, Dinadayalane T. C., Leszczynski J. J. Chem. Phys., (2009), 130, 081101. https://doi.org/10.1063/1.3085815

• Theoretical Study of Mechanism of 2,3-Dihydro-1,5-benzodiazepin-2-ones Hydrazinolysis, Okovytyy S.I., Sviatenko L.K., Gaponov A.O., Tarabara I.N., Kasyan L.I., Leszczynski J. J. Phys. Chem. A, (2009), 113, 1475-1480. https://doi.org/10.1021/jp807644e

• Valence Anions of 9-Methylguanine-1-Methylcytosine Complexes. Computational and Photoelectron Spectroscopy Studies, Szyperska A., Rak J., Leszczynski J., Li X., Ko Y.J., Wang H., Bowen K.H. J. Am. Chem. Soc., (2009), 131, 2663-2669. https://doi.org/10.1021/ja808313e

• An Analysis of Substituent Effects in Ethane Derivatives: The Quantum Theory of Atoms in Molecules Approach, Grabowski S.J., Krygowski T.M., Leszczynski J. J. Phys. Chem. A, (2009), 113, 1105-1110. https://doi.org/10.1021/jp807549p

• Fullerene (C60) forms stable complex with nucleic acid base guanine, Shukla M.K., Leszczynski J. Chem. Phys. Lett., (2009), 469, 207-209. https://doi.org/10.1016/j.cplett.2008.12.092

• Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed, Dinadayalane T.C.; Leszczynski J. Struct. Chem., (2009), 20, 11-20. https://doi.org/10.1007/s11224-009-9411-6

• Novel type of mixed O-H···N/O-H··· hydrogen bonds: monohydrate of pyridine,” Shishkin O.V., Konovalova I.S., Gorb L., Leszczynski J. Struct. Chem., (2009), 20, 37-41. https://doi.org/10.1007/s11224-009-9412-5

• Quantum-Chemical Comprehensive Study of the Organophosphorus Compounds Adsorption on Zinc Oxide Surfaces, Paukku, Y.; Michalkova, A.; Leszczynski, J. J. Phys. Chem. C, (2009), 113, 1474-1485. https://doi.org/10.1021/jp807744a

• The enhancement of X-H···hydrogen bond by cooperativity effects - Ab initio and QTAIM calculations, Grabowski S.J., Leszczynski J. Chem. Phys., (2009), 355, 169-176. https://doi.org/10.1016/j.chemphys.2008.12.011

• Structure-Hepatoprotective Activity Relationship Study of Sesquiterpene Lactones: A QSAR Analysis, Paukku Y., Rasulev B., Syrov V., Khushbaktova Z., Leszczynski J. Int. J. Quantum Chem., (2009), 109, 17-27. https://doi.org/10.1002/qua.21647

• Theoretical Study of Mechanism of, 3-Dihydro-l,5-benzodiazepin-2-ones Hydrazinolysis, Okovytyy, S.I., Sviatenko L.K., Gaponov A.O., Tarabara I.N., Kasyan L.I., Leszczynski J. J. Pys. Chem. A, (2009), 113, 1475-1480. https://doi.org/10.1021/jp807644e

• Exploration of Density Functional Methods for One-Electron Reduction Potential of Nitrobenzenes, Zubatyuk R.I., Gorb L., Shishkin O.V., Qasim M., Leszczynski J. J. Comput. Chem., (2009), 113, 2943-2952. https://doi.org/10.1002/jcc.21301

• MaSK: A Visualization Tool for Teaching and Research in Computational Chemistry, Podolyan Y., Leszczynski J. Int. J. Quantum Chem., (2009), 109, 8-16. https://doi.org/10.1002/qua.21662

• Electric Dipole (Hyper)polarizabilities of Selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V Semiconductor Clusters. An ab Initio Comparative Study. Karamanis, Panaghiotis; Pouchan, Claude; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 13662-13671. https://doi.org/10.1021/jp8071603

• Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+. Rao, J. Srinivasa; Dinadayalane, T. C.; Leszczynski, Jerzy; Sastry, G. Narahari. J. Phys. Chem. A, (2008), 112, 12944.  https://doi.org/10.1021/jp8032325

• Ionization Energy Thresholds of Microhydrated Adenine and Its Tautomers. Close, David M.; Crespo-Hernandez, Carlos E.; Gorb, Leonid; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 12702. https://doi.org/10.1021/jp807265y

• Theoretical Study of the Kinetics and Mechanism of the Decomposition of Trifluoromethanol, Trichloromethanol and Tribromomethanol in the Gas Phase. Katarzyna Brudnik, Dorota Wojcik-Pastuszka, Jerzy T. Jodkowski and Jerzy Leszczynski. J. Mol. Modeling, (2008), 14, 1159. https://doi.org/10.1007/s00894-008-0358-0

• New Insights into the Chemical and Electronic Properties of C69M [M = In-, Tl-, Sb+, Bi+] Species. Simeon, Tomekia; Balasubramanian, Krishnan; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 12179. https://doi.org/10.1021/jp804718s

• Valence anion of thymine in the DNA p-stack. Kobylecka, Monika; Leszczynski, Jerzy; Rak, Janusz. J. Am. Chem. Soc., (2008), 130, 15683. https://doi.org/10.1021/ja806251h

• CL-20 photodecomposition: Ab initio foundations for identification of products. Kholod, Yana; Kosenkov, Dmytro; Okovytyy, Sergiy; Gorb, Leonid; Qasim, Mohammad; Leszczynski, Jerzy. Spectrochim. Acta, (2008), 71A, 230. https://doi.org/10.1016/j.saa.2007.12.021

• On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds. Pluta, Tadeusz; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Leszczynski, Jerzy. J. Chem. Phys., (2008), 129, 144308-1. https://doi.org/10.1063/1.2987303

• The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study, Kuz'min, Victor E.; Muratov, Eugene N.; Artemenko, Anatoly G.; Gorb, Leonid; Qasim, Mohammad; Leszczynski, Jerzy. J. Comput. Aid. Mol. Des., (2008), 22, 747. https://doi.org/10.1007/s10822-008-9211-x

• Molecular Recognition at Methyl Methacrylate/n-Butyl Acrylate (MMA/nBA) Monomer Unit Boundaries of Phospholipids at p-MMA/nBA Copolymer Surfaces. Yu, Min; Urban, Marek W.; Sheng, Yinghong; Leszczynski, Jerzy. Langmuir, (2008), 24, 10382. https://doi.org/10.1021/la801765n

• Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters. Karamanis, Panaghiotis; Xenides, Demetrios; Leszczynski, Jerzy. J. Chem. Phys., (2008), 129, 094708-1. https://doi.org/10.1063/1.2976771

• Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20. Isayev, Olexandr; Gorb, Leonid; Qasim, Mo; Leszczynski, Jerzy. J. Phys. Chem. B, (2008), 112, 11005. https://doi.org/10.1021/jp804765m

• Structures and Energetics of the Cation-π Interactions of Li+, Na+, and K+ with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity. T. C. Dinadayalane, Dmitriy Afanasiev, and Jerzy Leszczynski. J. Phys. Chem. A, (2008), 112, 7916. https://doi.org/10.1021/jp802236k

• Gas-Phase Mechanisms of Degradation of Hazardous Organophosphorus Compounds: Do They Follow a Common Pattern of Alkaline Hydrolysis Reaction As in Phosphotriesterase? Dyguda-Kazimierowicz, Edyta; Sokalski, W. Andrzej; Leszczynski, Jerzy. J. Phys. Chem. B, 112, (2008), 9982. https://doi.org/10.1021/jp800386f

• Conjugation and Hyperconjugation in Conformational Analysis of Cyclohexene Derivatives Containing an Exocyclic Double Bond. Shishkina, Svetlana V.; Shishkin, Oleg V.; Desenko, Sergey M.; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 7080. https://doi.org/10.1021/jp802279x

• Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+-1-methylcytosine water complexes. Michalkova A., Kosenkov D., Gorb L., Leszczynski J. J. Phys. Chem. B, (2008), 112, 8624-8633. https://doi.org/10.1021/jp801807x

• The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis. V.E. Kuz’min, E.N. Muratov, A.G. Artemenko, L. Gorb, M. Qasim, J. Leszczynski. Chemosphere, (2008), 72, 1373. https://doi.org/10.1016/j.chemosphere.2008.04.045

• To stack or not to stack: Performance of a new density functional for the uracil and thymine dimmers. Gu, Jiande; Wang, Jing; Leszczynski, Jerzy; Xie, Yaoming; Schaefer, Henry F. Chem. Phys. Lett., (2008), 459, 164. https://doi.org/10.1016/j.cplett.2008.05.049

• Computational Study of the Aminolysis of Anhydrides: Effecs of the Catalysis on the Reaction of Succinic Anhydride with Methylamine in Gas Phase and Nonpolar Solution. Petrova, Tetyana; Okovytyy, Sergiy; Gorb, Leonid; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 5224. https://doi.org/10.1021/jp7l02897

• QSAR modeling of acute toxicity by balance of correlations. Toropov A.A., Rasulev B.F., Leszczynski J. Bioorg. Med. Chem., (2008), 16, 5999. https://doi.org/10.1016/j.bmc.2008.04.055

• Multiplicative SMILES Based Optimal Descriptors: QSPR Modeling of Fullerene C60 Solubility in Organic Solvents. Toropov A.A., Rasulev B.F., Leszczynska D., Leszczynski J. Chem. Phys. Lett., (2008), 457, 332. https://doi.org/10.1016/j.cplett.2008.04.013

• Theoretical Elucidation of Conflicting Experimental Data on Vertical Ionization Potentials of Microhydrated Thymine. David M. Close, Carlos E. Crespo-Hernandez, Leonid Gorb and Jerzy Leszczynski. J. Phys. Chem. A, (2008), 112, 4405. https://doi.org/10.1021/jp711157b

• Theoretical study of absorption and emission spectra of the monomer of PFBT. Wang, Jing; Gu, Jiande; Leszczynski, Jerzy. Chem. Phys. Lett., (2008), 456, 206. https://doi.org/10.1016/j.cplett.2008.03.031

• Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity. Rasulev B.F., Toropov A.A., Hamme A.T., Leszczynski J. QSAR Comb. Sci., (2008), 24, 595. https://doi.org/10.1002/qsar.200710006

• Hydration-Dependent Structural Deformation of Guanine in the Electronic Singlet Excited State. M.K. Shukla and Jerzy Leszczynski. J. Phys. Chem. B, (2008), 112, 5139. https://doi.org/10.1021/jp7100557

• Correlations between bonding, size, and second hyperpolarizability (g) of small semiconductor clusters: Ab initio study on AlnPn clusters with n = 2, 3, 4, 6, and 9. Karamanis, Panaghiotis; Leszczynski, Jerzy. J. Chem. Phys., (2008), 128, 154323-1. https://doi.org/10.1063/1.2902287

• Theoretical studies on the bonding and thermodynamic properties of GenSim (m + n = 5) clusters: The precursors of germanium/silicon nanomaterials. Wielgus, Pawel; Roszak, Szczepan; Majumdar, D.; Saloni, Julia. J. Chem. Phys., (2008), 128, 144305-1. https://doi.org/10.1063/1.2890038

• Influence of the Central Metal Ion on Nonlinear Optical and Two-Photon Absorption Properties of Push-Pull Transition Metal Porphyrins. Ray, Paresh C.; Bonifassi, P.; Leszczynski, J. J. Phys. Chem. A, (2008), 112, 2870. https://doi.org/10.1021/jp7096179

• Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies. Turabekova, Malakhat A.; Rasulev, Bakhtiyor F.; Levkovich, Mikhail G.; Abdullaev, Nasrulla D.; Leszczynski, Jerzy. Comp. Biol. Chem., (2008), 32, 88. https://doi.org/10.1016/j.compbiolchem.2007.10.003

• Adsorption of dimethyl methylphosphonate and trimethyl phosphate on calcium oxide: an ab initio study. Paukku Y., Michalkova A., Leszczynski J. Struct. Chem., (2008), 19, 307. https://doi.org/10.1007/s11224-008-9287-x

• Theoretical Modeling Study for the Phosphonylation Mechanisms of the Catalytic Triad of Acetylcholinesterase by Sarin. Wang, Jing; Gu, Jiande; Leszczynski, Jerzy. J. Phys. Chem. B, (2008), 112, 3485. https://doi.org/10.1021/jp076974w

• Theoretical Studies on the Mechanism of C-P Bond Cleavage of a Model a-Aminophosphonate in Acidic Condition. Doskocz, Marek; Roszak, Szczepan; Majumdar, D.; Doskocz, Jacek; Gancarz, Roman; Leszczynski, Jerzy. J. Phys. Chem. A, (2008), 112, 2077. https://doi.org/10.1021/jp0762370

• Opposite charges assisted extra strong C-H…O hydrogen bond in protonated 2'-deoxyadenosine monophosphate. Shishkin, Oleg V.; Palamarchuk, Gennady V.; Gorb, Leonid; Leszczynski, Jerzy. Chem. Phys. Lett., (2008), 452, 198. https://doi.org/10.1016/j.cplett.2007.12.052

• Theoretical Investigation of Electronic Structures and Properties of C60-Gold Nanocontacts. Manoj K. Shukla, Madan Dubey, Jerzy Leszczynski. ACS Nano, (2008), 2, 227. https://doi.org/10.1021/nn700080p

• Structure and hydrogen bonding in polyhydrated complexes of guanine. Sukhanov, Oleg S.; Shishkin, Oleg V.; Gorb, Leonid; Leszczynski, Jerzy. Struct. Chem., (2008), 19, 171. https://doi.org/10.1007/s11224-007-9266-7

• Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study. Kobylecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy. J. Chem. Phys., (2008), 128, 044315. https://doi.org/10.1063/1.2823002

• Theoretical Study of the Hydrated Copper(II) Interactions with Guanine: A Computational DFT Study. Matej Pavelka, Manoj Shukla, Jerzy Leszczynski, Jaroslav Burda. J. Phys. Chem. A, (2008), 112, 256. https://doi.org/10.1021/jp074891+

• Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes. Isayev O., Furmanchuk A., Gorb L., Leszczynski J. Chem. Phys. Lett., (2008), 451, 147-152. https://doi.org/10.1016/j.cplett.2007.11.079

• Tautomeric Equilibrium, Stability, and Hydrogen Bonding in 2'-Deoxyguanosine Monophosphate Complexed with Mg2+. Kosenkov, Dmytro; Gorb, Leonid; Shishkin, Oleg V.; Sponer, Jiri; Leszczynski, Jerzy. J. Phys. Chem. B, (2008), 112, 150. https://doi.org/10.1021/jp075888t

• Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose. Sponer, Judit E.; Sumpter, Bobby G.; Leszczynski, Jerzy; Sponer, Jiri; Fuentes-Cabrera, Miguel. Chem. Eur. J., (2008), 14, 9990. https://doi.org/10.1002/chem.200800961

• Probing the active conformers of paraoxon through theoretical conformational studies. Ford-Green J., Majumdar D., Leszczynski J. Collection of Czechoslovak Chemical Communications, (2008), 73, 1245-1260. https://doi.org/10.1135/cccc20081245

• Thio- versus oxo-derivatives of DNA bases: theoretical study on possible mutagenic effect of sulfur atom. Furmanchuk, Al'ona; Leszczynski, Jerzy, J. Sulfur Chem., (2008), 29, 401. https://doi.org/10.1080/17415990802195607

• Electronic structure, absorption spectra, and hyperpolarisabilities of some novel push-pull zinc porphyrins. A DFT/TDDFT study. Liao, Meng-Sheng; Bonifassi, Pierre; Leszczynski, Jerzy; Huang, Ming-Ju. Molecular Physics, (2008), 106, 147. https://doi.org/10.1080/00268970701870991

• The performance of the 6-31g## basis set and its modifications for DFT calculation of nuclear magnetic shielding and spin-spin coupling constants. V. Bolshakov, V. Rossikhin, E. Voronkov, S. Okovytyy, J. Leszczynski. Scientific Israel-Technological Advantages, (2008), 10(4), 120–129.

• Probing the role of P=O stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces. Kolodziejczyk, W., Majumdar, D., Roszak, S., Leszczynski, J. Chem. Phys. Lett., (2007), 450, 138. https://doi.org/10.1016/j.cplett.2007.11.006

• Electron Correlated Ab Initio Study of Amino Group Flexibility for Improvement of Molecular Mechanics Simulations on Nucleic Acid Conformations and Interactions. V. I. Poltev, E. Gonzalez, A. Deriabina, A. Martinez, A. Furmanchuk, L. Gorb and J. Leszczynski. Journal of Biological Physics, (2007), 33, 499-514. https://doi.org/10.1007/s10867-008-9091-2

• Structural characteristics and reactivity relationships of nitroaromatic and nitramine explosives - a review of our computational chemistry and spectroscopic research. M. M. Qasim , B. Moore , L. Taylor, L. Gorb, Jerzy Leszczynski, P. Honea. Int. J. Mol. Sci., (2007), 8, 1234. https://doi.org/10.3390/i8121234

• Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes. Sheng, Yinghong; Leszczynski, Jerzy. Struct. Chem., (2007), 18, 827. https://doi.org/10.1007/s11224-007-9232-4

• Hydrogen bonding of thymine and uracil with surface of dickite: An ab initio study. Robinson, T. L.; Michalkova, A.; Gorb, L.; Leszczynski, J. J. Mol. Struct., (2007), 844, 48. https://doi.org/10.1016/j.moistruc.2007.03.002

• Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+). Allen, Reeshemah N.; Lipkowski, Pawel; Shukla, M. K.; Leszczynski, Jerzy. Spectrochimica Acta, Part A, (2007), 68A, 639. https://doi.org/10.1016/j.saa.2006.12.040

• An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra. Kholod, Yana; Okovytyy, Sergiy; Kuramshina, Gulnara; Qasim, Mohammad; Gorb, Leonid; Leszczynski, Jerzy. J. Mol. Struct., (2007), 843, 14. https://doi.org/10.1016/j.molstruc.2006.12.031

• Evidence of Structural Nonplanarity in Excited State: New Findings Provided by Vibrational Analysis of the Guanine-Cytosine Base Pair. M.K. Shukla, G.M. Kuramshina, and Jerzy Leszczynski. Chem. Phys. Lett., (2007), 447, 330. https://doi.org/10.1016/j.cplett.2007.09.020

• Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species. Qasim, Mohammad; Kholod, Yana; Gorb, Leonid; Magers, David; Honea, Patricia; Leszczynski, Jerzy. Chemosphere, (2007), 69, 1144. https://doi.org/10.1016/j.chemosphere.2007.03.067

• Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: a theoretical study. Kaczmarek, Anna; Dinadayalane, T. C.; Lukaszewicz, Jerzy; Leszczynski, Jerzy. Int. J. Quant. Chem., (2007), 107, 2211. https://doi.org/10.1002/qua.21323

• Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes. Toropov, Andrey A.; Leszczynska, Danuta; Leszczynski, Jerzy. Materials Letters, (2007), 61, 4777. https://doi.org/10.1016/j.matlet.2007.03.026

• Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants. Rasulev, B. F.; Saidkhodzhaev, A. I.; Nazrullaev, S. S.; Akhmedkhodzhaeva, K. S.; Khushbaktova, Z. A.; Leszczynski, J. SAR and QSAR in Environmental Research, (2007), 18, 663. https://doi.org/10.1080/10629360701428631

• Structure and properties of the low-lying electronic states of CeC2 and CeC2+. Pawel Wielgus, D. Majumdar, Szczepan Roszak, Jerzy Leszczynski. J. Chem. Phys., (2007), 127, 124307. https://doi.org/10.1063/1.2770698

• Intriguing relations of interaction energy components in stacked nucleic acids. Langner, Karol M.; Sokalski, W. Andrzej; Leszczynski, J. J. Chem. Phys., (2007), 127, 111102. https://doi.org/10.1063/1.2786983

• Thermodynamic Studies of Bromine-Iodine Competition in the Formation of NaSnXYZ (X, Y, Z, = Br or I) Complexes. Saloni, Julia; Roszak, Szczepan; Miller, Miroslaw; Leszczynski, Jerzy. J. Phys. Chem. A, (2007), 111, 9139. https://doi.org/10.1021/jp071313k

• Electron transport properties of the porphyrin molecule located between gold electrodes. Yanov, Ilya; Kholod, Yana; Leszczynski, Jerzy; Palacios, Juan Jose. Chem. Phys. Lett., (2007), 445, 238. https://doi.org/10.1016/j.cplett.2007.07.084

• Isoguanine octamer: From bowl to ball. Gu, Jiande; Wang, Jing; Leszczynski, Jerzy. Chem. Phys. Lett., (2007), 445, 243. https://doi.org/10.1016/j.cplett.2007.07.085

• Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. Andrey A. Toropov, Bakhtiyor F. Rasulev, Danuta Leszczynska, Jerzy Leszczynski. Chem. Phys. Lett., (2007), 444, 209. https://doi.org/10.1016/j.cplett.2007.07.024

• Wide spectrum of H---H interactions: van der Waals contacts, dihydrogen bonds and covalency. Grabowski, Slawomir J.; Sokalski, W. Andrzej; Leszczynski, Jerzy. Chem. Phys., (2007), 337, 68-76. https://doi.org/10.1016/j.chemphys.2007.06.042

• Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model. Zalesny, Robert; Bartkowiak, Wojciech; Toman, Petr; Leszczynski, Jerzy. Chem. Phys., (2007), 337, 77. https://doi.org/10.1016/j.chemphys.2007.06.031

• Formation of a beta-Pyrimidine Nucleoside by a Free Pyrimidine Base and Ribose in a Plausible Prebiotic Reaction. Bean, Heather D.; Sheng, Yinghong; Collins, James P.; Anet, Frank A. L.; Leszczynski, Jerzy; Hud, Nicholas V. J. Am. Chem. Soc., (2007), 129, 9556. https://doi.org/10.1021/ja072781a

• Effect of ring annelation on Li+-benzene interaction: A computational study. Hassan, Ayorinde; Dinadayalane, T. C.; Leszczynski, Jerzy. Chem. Phys. Lett., (2007), 443, 205. https://doi.org/10.1016/j.cplett.2007.06.085

• Leading RNA Tertiary Interactions: Structures, Energies, and Water Insertion of A-Minor and P-Interactions. A Quantum Chemical View. Sponer, Judit E.; Reblova, Kamila; Mokdad, Ali; Sychrovsky, Vladimir; Leszczynski, Jerzy; Sponer, Jiri. J. Phys. Chem. B, (2007), 111, 9153. https://doi.org/10.1021/jp0704261

• Electronic Spectra, Excited State Structures and Interactions of Nucleic Acid Bases and Base Assemblies: A Review. M.K. Shukla and Jerzy Leszczynski. J. Biomol. Struct. Dynam., (2007), 25, 93. https://doi.org/10.1080/07391102.2007.10507159

• Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+). Gu, Jiande; Wang, Jing; Leszczynski, Jerzy. J. Comp. Chem., (2007), 28, 1790. https://doi.org/10.1002/jcc.20623

• Cesium cation complexation by 25,27-dihydroxycalix[4]arene-crown-6: Computational study. Ilchenko, N. N.; Kuchma, O. V.; Zub, Yu. L.; Leszczynski, J. THEOCHEM, (2007), 815, 83. https://doi.org/10.1016/j.theochem.2007.03.021

• Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? O. Isayev, L. Gorb, J. Leszczynski, J. Comput. Chem., (2007), 28, 1598. https://doi.org/10.1002/jcc.20696

• Electron detachment of the hydrogen-bonded amino acid side-chain-guanine complexes. Wang, Jing; Gu, Jiande; Leszczynski, Jerzy. Chem. Phys. Lett., (2007), 442, 124. https://doi.org/10.1016/j.cplett.2007.05.071

• Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-b-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions. Dyguda-Kazimicrowicz, Edyta; Sokalski, W. Andrzej; Leszczynski, Jerzy. J. Mol. Modeling, (2007), 13, 839. https://doi.org/10.1007/s00894-007-0192-9

• Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study, Gerega, A., Lapinski, L., Nowak, M.J., Furmanchuk, A., Leszczynski, J. J. Phys. Chem. A, (2007), 111, 4934. https://doi.org/10.1021/jp070408j

• QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES. Toropov, Andrey A.; Leszczynska, Danuta; Leszczynski, Jerzy. Chem. Phys. Lett., (2007), 441, 119. https://doi.org/10.1016/j.cplett.2007.04.094

• Light-Induced Cytotoxicity of 16 Polycyclic Aromatic Hydrocarbons on the US EPA Priority Pollutant List in Human Skin HaCaT Keratinocytes: Relationship between Phototoxicity and Excited State Properties. S. Wang, Y. Sheng, M. Feng, J. Leszczynski, L. Wang, H. Tachikawa, and H. Yu. Environ. Toxicol., (2007), 22, 318. https://doi.org/10.1002/tox.20241

• Chemisorption of Hydrogen Atoms on the Sidewalls of Armchair Single-Walled Carbon Nanotubes. Dinadayalane, T. C.; Kaczmarek, Anna; Lukaszewicz, Jerzy; Leszczynski, Jerzy. J. Phys. Chem. C, (2007), 111, 7376.  https://doi.org/10.1021/jp066469j

• Determination of Redox Potentials for the Watson-Crick Base Pairs, DNA Nucleosides, and Relevant Nucleoside Analogs. Crespo-Hernandez, Carlos E.; Close, David M.; Gorb, Leonid; Leszczynski, Jerzy. J. Phys. Chem. B, (2007), 111, 5386. https://doi.org/10.1021/jp0684224

• Electronic Structure and Bonding of {Fe(PhNO2)}6 Complexes: A Density Functional Theory Study. O. Isayev, L. Gorb, I. Zilberberg, J. Leszczynski. J. Phys. Chem. A, (2007), 111, 3571. https://doi.org/10.1021/jp0668798

• QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: comparative analysis by MLRA and optimal descriptors. Toropov, Andrey A.; Rasulev, Bakhtiyor F.; Leszczynski, Jerzy. QSAR & Combinatorial Science, (2007), 26, 686. https://doi.org/10.1002/qsar.200610135

• Relativistic two-component infinite order method for atomic core ionization potentials. Barysz, Maria; Leszczynski, Jerzy. J. Chem. Phys., (2007), 126, 154106. https://doi.org/10.1063/1.2711194

• Theoretical study of adsorption of tabun on calcium oxide clusters. A. Michalkova, Y. Paukku, D. Majumdar, J. Leszczynski. Chem. Phys. Lett., (2007), 438, 72. https://doi.org/10.1016/j.cplett.2007.02.066

• Are Isolated Nucleic Acid Bases Really Planar? A Car-Parrinello Molecular Dynamics Study. O. Isayev, A. Furmanchuk, O. V. Shishkin, L. Gorb, J. Leszczynski. J. Phys. Chem. B, (2007), 111, 3476. https://doi.org/10.1021/jp070857j

• Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. A. A. Toropov, D. Leszczynska, Jerzy Leszsynski. Comp. Biol. Chem., (2007), 31, 127. https://doi.org/10.1016/j.compbiolchem.2007.02.002

• Heterocyclic Analogues of Cyclohexene: Theoretical Studies of the Molecular Structures and Ring-Inversion Processes. S. V. Shishkina, O. V. Shishkin, S. M. Desenko, J. Leszczynski. J. Phys. Chem. A, (2007), 111, 2368. https://doi.org/10.1021/jp067831x

• Oxime-Induced Reactivation of Sarin-Inhibited AChE: A Theoretical Mechanisms Study. J. Wang, J. Gu, J. Leszczynski, M. Feliks, W. A. Sokalski. J. Phys. Chem. B, (2007), 111, 2404. https://doi.org/10.1021/jp067741s

• The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls. V. I. Bolshakov, V.V. Rossikhin, E. O. Voronkov, S. I. Okovytyy, J. Leszczynski. J. Comput. Chem., (2007), 28, 778. https://doi.org/10.1002/jcc.20596

• On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers. B. Skwara, W. Bartkowiak, A. Zawada, R. W. Gora, J. Leszczynski. Chem. Phys. Lett., (2007), 436, 116. https://doi.org/10.1016/j.cplett.2007.01.032

• Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study. K.Brudnik, J.T. Jodkowski, A. Nowek, J. Leszczynski. Chem. Phys. Lett., (2007), 435, 194. https://doi.org/10.1016/j.cplett.2006.12.079

• Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone-Iminoenol Systems. R. I.Zubatyuk, Y. M. Volovenko, O. V. Shishkin, L. Gorb, J. Leszczynski. J. Org. Chem., (2007), 72, 725. https://doi.org/10.1021/jo0616411

• Stone–Wales Defects with Two Different Orientations in (5, 5) Single-Walled Carbon Nanotubes: A Theoretical Study. T.C. Dinadayalane, Jerzy Leszczynski. Chem. Phys. Lett., (2007), 434, 86. https://doi.org/10.1016/j.cplett.2006.11.099

• Solvation of H3O+ by Phenol: Hydrogen Bonding vs Complexation. R. Parthasarathi, V. Subramanian, N. Sathyamurthy, J. Leszczynski. J. Phys. Chem. A, (2007), 111, 2. https://doi.org/10.1021/jp066574t

• Findings on the Electron-Attachment-Induced Abasic Site in a DNA Double Helix. J. Gu, J. Wang, J. Rak, J. Leszczynski. Angew. Chem. (2007),46(19), 3479. https://doi.org/10.1002/anie.200604603

• Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman. D. Majumdar, S. Roszak, J. Leszczynski. Mol. Phys., (2007), 105, 2551. https://doi.org/10.1080/00268970701570161

• Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes. Isayev, O.; Furmanchuk, A.; Gorb, L.; Leszczynski, J. Chem. Phys. Lett., (2007), 451, 147. https://doi.org/10.1016/j.cplett.2007.11.079

• Theoretical Modeling of Cation- interactions in Various Environments: Case Study Using Benzene…Ammonium and Benzene…Tetramethyl- Ammonium Ion Interactions as Model Systems. D. Majumdar and J. Leszczynski. Comput. Lett., (2007), 3, 257. 

• A new Approach to the Characterization of Nanomaterials:Predicting Young’s Modulus by Correlation Weighting of Nanomaterials Codes. A.A. Toropov and J. Leszczynski. Chem. Phys. Lett., (2006), 433, 125. https://doi.org/10.1016/j.cplett.2006.11.010

• Theoretical Studies of Symmetric Five-Membered Heterocycle Derivatives of Carbazole and Fluorene: Precursors of Conducting Polymers. J. Doskocz, M. Doskocz, S. Roszak, J. Soloducho, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 13989. https://doi.org/10.1021/jp0658896

• The Nature of Variations of Ammonia Proton Affinity in an Argon Environment. J. J. Szymczak, J. Urban, S. Roszak, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 13099. https://doi.org/10.1021/jp057166c

• Can H...sigma, pi... H+...alpha and alpha...H+...alpha interactions be classified as H-bonded? Grabowski, Slawornir J.; Sokalski, W. Andrzej; Leszczynski, Jerzy. Chemical Physics Letters, (2006), 432(1-3), 33-39. https://doi.org/10.1016/j.cplett.2006.10.069

• Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl-SnCl2 System. J. Saloni, S. Roszak, M. Miller, and J. Leszczynski. J. Phys. Chem. A, (2006), 110, 12535. https://doi.org/10.1021/jp065180z

• Comprehensive Theoretical Study Towards the Accurate Proton Affinity Values of Naturally Occurring Amino Acids. T. C. Dinadayalane, G. N. Sastry and J. Leszczynski. Int. J. Quantum Chem., (2006), 106, 2920. https://doi.org/10.1002/qua.21117

• Ab Initio Study of the Structural Properties of Ascorbic Acid (Vitamin C). R.N. Allen, M.K. Shukla, D. Reed, J. Leszczynski. Int. J. Quantum Chem., (2006), 106, 2934. https://doi.org/10.1002/qua.21118

• Local minima conformations of the Sc3N @C-80 endohedral complex: Ab initio quantum chemical study and suggestions for experimental verification. Yanov, Ilya; Kholod, Yana; Simeon, Tomekia; Kaczmarek, Anna; Leszczynski, Jerzy. Int. J. Quantum Chem., (2006), 106(14), 2975-2980. https://doi.org/10.1002/qua.21122

• Modelling interactions between Loop1 of Fasciculin2 (Fas2) and Torpedo californica acetylcholinesterase (TcAChE). J. Wang, J. Gu, J. Leszczynski. Chem. Phys. Lett., (2006), 431, 149. https://doi.org/10.1016/j.cplett.2006.09.045

• Theoretical Study of Adsorption of Sarin and Soman on Tetrahedral Edge Clay Mineral Fragments.  A. Michalkova, J. Martinez, O. A. Zhikol, L. Gorb, O. V. Shishkin, D. Leszczynska, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 21175. https://doi.org/10.1021/jp062306j

• A Theoretical Study of Hydration of 4-Thiouracil in the Electronic Singlet Excited State. M.K. Shukla and J. Leszczynski. J. Mol. Struct. (Theochem), (2006), 771, 149. https://doi.org/10.1016/j.theochem.2006.03.031

• Mechanism of Action of Anticancer Titanocene Derivatives: An Insight from Quantum Chemical Calculations. J. E. Sponer, J. Leszczynski, J. Sponer. J. Phys. Chem. B, (2006), 110, 19632. https://doi.org/10.1021/jp063477r

• Structure and hydrolysis of the heavy alkaline earth cations: relativistic studies. M. Barysz, D. Kedziera, J. Leszczynski and A. Bilewicz. Int. J. Quantum Chem., (2006) 106, 2422. https://doi.org/10.1002/qua.21038

• A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2.  J. Wang, J. Gu, J. Leszczynski. J. Biomol. Struct. Dyn., (2006), 24, 139. https://doi.org/10.1080/07391102.2006.10507107

• Spectral Origins and Ionization Potentials of Guanine Tautomers: Theoretical Elucidation of Experimental Findings.  M.K. Shukla and J. Leszczynski. Chem. Phys. Lett., (2006), 429, 261. https://doi.org/10.1016/j.cplett.2006.08.037

• Near-UV Resonant Two-Photon Ionization Spectroscopy of Gas Phase Guanine: Evidence for the Observation of Three Rare Tautomers.  M. Mons, F. Piuzzi, I. Dimicoli, L. Gorb, and J. Leszczynski. J. Phys. Chem. A, (2006), 110, 10921. https://doi.org/10.1021/jp063738x

• A Density Functional Theory Study on the Effect of Shape and Size on the Ionization Potential and Electron Affinity of Different Carbon Nanostructures. M.K. Shukla and J. Leszczynski. Chem. Phys. Lett., (2006), 428, 317. https://doi.org/10.1016/j.cplett.2006.06.108

• Aromaticity-induced changes in the electronic properties of size-expanded DNA bases: Case of xC. Fuentes-Cabrera, Miguel; Lipkowski, Pawel; Huertas, Oscar; Sumpter, Bobby G.; Orozco, Modesto; Luque, F. Javier;  Wells, Jack C.; Leszczynski, Jerzy. Int. J. Quantum Chem., (2006), 106(11), 2339-2346, 2006. https://doi.org/10.1002/qua.20966

• Ab Initio Insight on the Interaction of Ascorbate With Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Metal Cations. R.N. Allen, M. K. Shukla, J. Leszczynski. Int. J. Quantum Chem., (2006), 106, 2366. https://doi.org/10.1002/qua.20973

• Properties of the Halogen-Hydride Interaction: An ab Initio and "Atoms in Molecules" Analysis. P. Lipkowski, S. J. Grabowski, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 10296. https://doi.org/10.1021/jp062289y

• Attractive halogen-halogen interactions: F3CCl•••FH and F3CCl•••FCH3 dimers. S. J. Grabowski, A. J. Sadlej, W. A. Sokalski and J. Leszczynski. Chem. Phys., (2006), 327, 151. https://doi.org/10.1016/j.chemphys.2006.04.012

• The Origin of the Interaction of 1,3,5-Trinitrobenzene with Siloxane Surface of Clay Minerals. L. Gorb, R. Lutchyn, Yu. Zub, D. Leszczynska, J. Leszczynski. J. Mol. Struct. (Theochem), (2006), 766, 151. https://doi.org/10.1016/j.theochem.2006.04.013

• Comprehensive Study of the Effects of Methylation on Tautomeric Equilibria of Nucleic Acid Bases. G. K. Forde, A. E. Forde, G. Hill, A. Ford, A. Nazario, J. Leszczynski. J. Phys. Chem. B, (2006), 110, 15564. https://doi.org/10.1021/jp056574d

• Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:40,50-e]pyrazine the main products of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) alkaline hydrolysis? A DFT study of vibrational spectra. Y. Kholod, S. Okovytyy, G. Kuramshina, M. Qasim, L. Gorb, J. Furey, P. Honea, H. Fredrickson, J. Leszczynski. J. Mol. Struct., (2006) 794, 288. https://doi.org/10.1016/j.molstruc.2006.02.061

• Toward a Reversible Isolation of a C20 Fullerene Inside a Tetraureacalix[4]arene Dimer. A Theoretical Study. G. Dolgonos, O. Lukin, M. Elstner, G. H. Peslherbe, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 9405. https://doi.org/10.1021/jp0574201

• Electron Attachment-Induced DNA Single Strand Breaks: C3'-O3' σ-Bond Breaking of Pyrimidine Nucleotides Predominates.  J. Gu, J. Wang, J. Leszczynski. J. Am. Chem. Soc., (2006), 128, 9322. https://doi.org/10.1021/ja063309c

• Effect of Conjugation Path Length on Quadratic Nonlinear Optical Properties of Monomer and Aggregates of Zwitterionic Merocyanine Dyes. P. C. Ray, P. Bonifassi, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 8963. https://doi.org/10.1021/jp061176b

• Theoretical Study of the Regioselectivity of the Cycloaddition Reaction between Cyclopentadiene and Methyleneketene. Y. Sheng and J. Leszczynski. Tetrahedron, (2006), 62, 7014. https://doi.org/10.1016/j.tet.2006.04.067

• Molecular Basis of the Recognition Process: Hydrogen-Bonding Patterns in the Guanine Primary Recognition Site of Ribonuclease T1.  J. Gu, J. Wang, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 13590. https://doi.org/10.1021/jp061360x

• Probing the Acetylcholinesterase Inhibition of Sarin: A Comparative Interaction Study of the Inhibitor and Acetylcholine with a Model Enzyme Cavity.  D. Majumdar, S. Roszak, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 13597. https://doi.org/10.1021/jp061497n

• Theoretical insights into catalysis by phosphonoacetaldehyde hydrolase. B. Szefczyk, P. Kedzierski, W. A. Sokalski and J. Leszczynski. Mol. Phys., (2006), 104, 2203. https://doi.org/10.1080/00268970600654736

• Proton Bound Open Shell Systems – Theoretical Studies on O2HQ(O2)n (n = 1–6) Complexes. J. J. Szymczak, R. W. Gora, S. Roszak, D. Majumdar, J. Wang, S. J. Grabowski and J. Leszczynski. Mol. Phys., (2006), 104, 2327. https://doi.org/10.1080/00268970600654876

• A Density Functional Theory Study of Vibrational Infrared Spectra of N-methyl-P Tautomers. Y. Podolyan, P. Lipkowski and J. Leszczynski. J. Mol. Struct., (2006), 792, 9. https://doi.org/10.1016/j.molstruc.2005.10.056

• Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity. O.V. Shishkin, I.V. Omelchenko, M.V. Krasovska, R.I. Zubatyuk, L. Gorb and J. Leszczynski. J. Mol. Struct., (2006), 791, 158. https://doi.org/10.1016/j.molstruc.2006.01.019

• Mass Spectrometric and Quantum Chemical Studies of the Thermodynamics and Bonding of Neutral and Ionized LnCl, LnCl2, and LnCl3 Species (Ln = Ce, Lu). J. Saloni, S. Roszak, K. Hilpert, A. Popovic, M. Miller, and J. Leszczynski. Inorg. Chem., (2006), 45, 4508. https://doi.org/10.1021/ic051205h

• Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and “Atoms in Molecules” Analyses.  M. Ziolkowski, S.J. Grabowski, and J. Leszczynski. J. Phys. Chem. A, (2006), 110, 6514. https://doi.org/10.1021/jp060537k

• Physical Nature of Ethidium and Proflavine Interactions with Nucleic Acid Bases in the Intercalation Plane.  K.M. Langner, P. Kedzierski, W.A. Sokalski, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 9720. https://doi.org/10.1021/jp056836b

• Theoretical Study of Interaction of Urate with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Metal Cations. R.N. Allen, M.K. Shukla, J.V. Burda, and J. Leszczynski. J. Phys. Chem. A, (2006), 110, 6139. https://doi.org/10.1021/jp0603379

• Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity. Y. Paukku, A. Michalkova, D. Majumdar, J. Leszczynski. Chem. Phys. Lett., (2006), 422, 317. https://doi.org/10.1016/j.cplett.2006.02.068

• Hydride Bonding – Ab Initio Studies of BeH2...Li+, BeH2...Na+ and BeH2...Mg2+ Model Systems. S. Grabowski, W.A. Sokalski, J. Leszczynski. Chem. Phys. Lett., (2006), 422, 334. https://doi.org/10.1016/j.cplett.2006.01.120

• Structure-Toxicity Relationships of Nitroaromatic Compounds. O. Isayev, B. Rasulev, L. Gorb, and J. Leszczynski. Mol. Diver., (2006), 10, 233. https://doi.org/10.1007/s11030-005-9002-4

• The Possible Covalent Nature of N-H...O Hydrogen Bonds in Formamide Dimer and Related Systems: An Ab Initio Study.  S. Grabowski, W.A. Sokalski, J. Leszczynski. J. Phys. Chem. A, (2006), 110, 4772. https://doi.org/10.1021/jp055631i

• Phosphonylation Mechanisms of Sarin and Acetylcholinesterase: A Model DFT Study.  J. Wang, J. Gu, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 7567. https://doi.org/10.1021/jp060370v

• DNA Strand Breaks Induced by Near-Zero-Electronvolt Electron Attachment to Pyrimidine Nucleotides. X. Bao, J. Wang, J. Gu, and J. Leszczynski. Proc. Natl. Acad. Sci. U.S.A., (2006), 103, 5658. https://doi.org/10.1073/pnas.0510406103

• Quantitative Classification of Covalent and Noncovalent H-Bonds. S.J. Grabowski,W.A. Sokalski, E. Dyguda, and J. Leszczynski. J. Phys. Chem. B, (2006), 110, 6444. https://doi.org/10.1021/jp0600817

• Heteronuclear Intermolecular Resonance-Assisted Hydrogen Bonds. The Structure of Pyrrole-2-Carboxamide (PyCa).  S.J. Grabowski, A.T. Dubis, M. Palusiak, J. Leszczynski. J. Phys. Chem. B, (2006), 110, 5875. https://doi.org/10.1021/jp055334v

• Intramolecular Hydrogen Bonds in Canonical 2 '-Deoxyribonucleotides: An Atoms In Molecules Study.  O.V. Shishkin, G.V. Palamarchuk, L. Gorb, J. Leszczynski. J. Phys. Chem. B, (2006), 110, 4413. https://doi.org/10.1021/jp056902+

• On the Influence of Microsolvation by Argon Atoms on the Electron Affinity Properties of Water Dimer. P. Wielgus, R.W. Gora, B. Szefczyk, S. Roszak, J. Leszczynski. J. Chem. Phys., (2006), 124, 094304. https://doi.org/10.1063/1.2173994

• Nonlinear Optical Properties of Highly Conjugated Push-Pull Porphyrin Aggregates: Role of Intermolecular Interaction. P. C. Ray and J. Leszczynski. Chem. Phys. Lett., (2006), 419, 578. https://doi.org/10.1016/j.cplett.2005.11.126

• Physical Nature of Interactions within the Active Site of Cytosine-5-methyltransferase. G. K. Forde, P. Kedzierski, W.A. Sokalski, A.E. Forde, G.A. Hill, J. Leszczynski. J. Phys. Chem. A., (2006), 110, 2308. https://doi.org/10.1021/jp056415u

• First-Order Interaction Energies and the Basis Set Truncation Effects. A. Kaczmarek, A.J. Sadlej, J. Leszczynski. Mol. Phys., (2006), 104, 395. https://doi.org/10.1080/00268970500356739

• Interactions in Polymorphic Crystals of m-Nitrophenol as Studied by Variable-Temperature X-ray Diffraction and Quantum Chemical Calculations. G. Wojcik, J. Holband, J.J. Szymczak, S. Roszak, and J. Leszczynski. Cryst. Growth Des., (2006), 6, 274. https://doi.org/10.1021/cg0500122

• Effect of central metal ions on first hyperpolarizability of unsymmetrical metal porphyrins. Bonifassi, P.; Ray, Paresh C.; Leszczynski, J. Chemical Physics Letters, (2006), 431(4-6), 321-325. https://doi.org/10.1016/j.cplett.2006.09.082

• Influence of Microhydration on the Ionization Energy Thresholds of Thymine: Comparisons of Theoretical Calculations with Experimental Values. D.M. Close, C.E. Crespo-Hernandez, L. Gorb and J. Leszczynski. J. Phys. Chem. A, (2006), 110, 7485. https://doi.org/10.1021/jp061064k

• Conformational studies on parathion. J. Ford-Green, D. Majumdar, J. Leszczynski. Int. J. Quantum Chem., (2006), 106, 2356. https://doi.org/10.1002/qua.20977

• Thermodynamic Properties of Germanium/Carbon Microclusters. P. Wielgus, S. Roszak, D. Majumdar, J. Leszczynski. J. Chem. Phys., (2005), 123, 2343091. https://doi.org/10.1063/1.2137326

• Complexes of Adenine with Metal Ions: Stability and Excited States. A.Yu. Rubina, Y.V. Rubin, V.A. Sorokin, M.K. Shukla, J. Leszczynski. Polish J. Chem., (2005), 79, 1873.

• Rare Tautomer Hypothesis Supported by Theoretical Studies: Ab Initio Investigations of Prototropic Tautomerism in the N-Methyl-P Base. Y. Podolyan, L. Gorb, J. Leszczynski. J. Phys. Chem. A, (2005), 109, 10445. https://doi.org/10.1021/jp0550412

• Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces. A. Michalkova, L. D. Johnson, L. Gorb, O. A. Zhikol, O. V. Shishkin, J. Leszczynski. Int. J. Quantum Chem., (2005), 105, 325. https://doi.org/10.1002/qua.20708

• Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine. M. K. Shukla, Jerzy Leszczynski. Int. J. Quantum Chem., (2005), 105, 387. https://doi.org/10.1002/qua.20714

• Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [X=Si, Ge, Sn], C59X– [X=B, Al, Ga, In], and C59X [X=N, P, As, Sb]. T.M. Simeon, I. Yanov, J. Leszczynski. Int. J. Quantum Chem., (2005), 105, 429. https://doi.org/10.1002/qua.20718

• A Quantitative Structure-Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids. B.F. Rasulev, N.D. Abdullaev, V.N. Syrov, J. Leszczynski. QSAR Comb. Sci., (2005), 24, 1056. https://doi.org/10.1002/qsar.200430013

• The Influence of Microhydration on the Ionization Energy Thresholds of Uracil and Thymine. D.M. Close, C.E. Crespo-Hernandez, L. Gorb and J. Leszczynski. J. Phys. Chem. A, (2005), 109, 9279. https://doi.org/10.1021/jp053235b

• Competitive Diels-Alder Reactions: Cyclopentadiene and Phospholes with Butadiene. T.C. Dinadayalane, G. Gayatri, G.N. Sastry and J. Leszczynski. J. Phys. Chem. A, (2005), 109, 9310. https://doi.org/10.1021/jp0532519

• Identification of the stereoisomers of tetrahydroindene diepoxide by the 1H and 13C NMR characteristics: A combined experimental and theoretical study. S.I. Okovytyy, L.I. Kasyan, M.F. Seferova, V.V. Rossikhin, L.K. Svjatenko and J. Leszczynski. J. Mol. Struct.-Theochem, (2005), 730, 125. https://doi.org/10.1016/j.theochem.2005.06.011

• Sugar Edge/Sugar Edge Base Pairs in RNA: Stabilities and Structures from Quantum Chemical Calculations. J.E. Sponer, J. Leszczynski, V. Sychrovsky, and J. Sponer. J. Phys. Chem. B, (2005), 109, 18680. https://doi.org/10.1021/jp053379q

• Remarkable effect of base pairing on the geometry of guanine under electronic excitation: A theoretical investigation. M.K. Shukla, J. Leszczynski. Chem. Phys. Lett., (2005), 414, 92. https://doi.org/10.1016/j.cplett.2005.08.068

• Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction. M. Qasim, H. Fredrickson, P. Honea, P. J. Furey, J. Leszczynski, S. Okovytyy, J. Szecsody, Y. Kholod. SAR QSAR Environ. Res., (2005), 16, 495. https://doi.org/10.1080/10659360500320453

• Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results. V.I. Poltev, E. Gonzalez, A.S. Deriabina, L. Lozano, A. Martinez, T. Robinson, L. Gorb and J. Leszczynski. J. Mol. Struct.-Theochem, (2005), 729, 59. https://doi.org/10.1016/j.theochem.2004.12.045

• Effect of Hydration on the Lowest Singlet ππ* Excited-State Geometry of Guanine: A Theoretical Study. M. K. Shukla and J. Leszczynski. J. Phys. Chem. B, (2005), 109, 17333. https://doi.org/10.1021/jp0520751

• Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine. J.V. Burda, M.K. Shukla, J. Leszczynski. J. Mol. Model., (2005), 11, 362. https://doi.org/10.1007/s00894-005-0269-2

• Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye. W. Niewodniczanski, W. Bartkowiak, J. Leszczynski. J. Mol. Model., (2005), 11, 392. https://doi.org/10.1007/s00894-005-0274-5

• Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study. A. Lewanowicz, A. Olszowski, P. Dziekonski, J. Leszczynski. J. Mol. Model., (2005), 11, 398. https://doi.org/10.1007/s00894-005-0262-9

• Excited State Proton Transfer in Guanine in the Gas Phase and in Water Solution: A Theoretical Study. M. K. Shukla and J. Leszczynski. J. Phys. Chem. A, (2005), 109, 7775. https://doi.org/10.1021/jp052340i

• Ionization energies of argon clusters: A combined experimental and theoretical study. O. Echt, T. Fiegele, M. Rummele, M. Probst, S. Matt-Leubner, J. Urban, P. Mach, J. Leszczynski, P. Scheier, and T. D. Mark. J. Chem. Phys., (2005), 123, 084313. https://doi.org/10.1063/1.2006095

• The Chemistry of Lithium-Modified Carbonium Cations. J.J. Szymczak, S. Roszak, P. Skowronski, J. Leszczynski. Mol. Phys., (2005), 103, 2215. https://doi.org/10.1080/00268970500131504

• Two-Photon Absorption and First Nonlinear Optical Properties of Ionic Octupolar Molecules: Structure-Function Relationships and Solvent Effects. P.C. Ray and J. Leszczynski. J. Phys. Chem. A, (2005), 109, 6689. https://doi.org/10.1021/jp050117f

• Dimers of Formic Acid, Acetic Acid, Formamide and Pyrrole-2-carboxylic Acid: an Ab Initio Study. R.W. Gora, S.J. Grabowski, J. Leszczynski. J. Phys. Chem. A, (2005), 109, 6397. https://doi.org/10.1021/jp044072e

• Hydrogen-Bonding Interactions in the Binding of Loop 1 of Fasciculin 2 to Torpedo californica Acetylcholinesterase: A Density Functional Theory Study. J. Wang, J. Gu, J. Leszczynski. J. Phys. Chem. B, (2005), 109, 13761. https://doi.org/10.1021/jp044302p

• Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. J.V. Burda, M. Zeizinger, J. Leszczynski. J. Comput. Chem., (2005), 26, 907. https://doi.org/10.1002/jcc.20228

• Principles of RNA Base Pairing: Structures and Energies of the Trans Watson-Crick/ Sugar Edge Base Pairs. J.E. Sponer, N. Spackova, J. Leszczynski, and J. Sponer. J. Phys. Chem. A, (2005), 109, 11399. https://doi.org/10.1021/jp051126r

• Probing ab Initio MP2 Approach towards the Prediction of Vibrational Infrared Spectra of DNA Base Pairs. Y. Podolyan, M.J. Nowak, L. Lapinski and J. Leszczynski. J. Mol. Struct., (2005), 744, 19. https://doi.org/10.1016/j.molstruc.2004.11.020

• Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding. A. Michalkova, J.J. Szymczak, and J. Leszczynski. Struct. Chem., (2005), 16, 325. https://doi.org/10.1007/s11224-005-4463-8

• How Short Can the H···H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions. S.J. Grabowski, W.A. Sokalski, J. Leszczynski. J. Phys. Chem. A, (2005), 109, 4331. https://doi.org/10.1021/jp0444215

• Electron Density Distribution in Stacked Benzene Dimers: A New Approach towards the Estimation of Stacking Interaction Energies. O.A. Zhikol, O.V. Shishkin, K.A. Lyssenko, and J. Leszczynski. J. Chem. Phys., (2005), 122, 144104. https://doi.org/10.1063/1.1877092

• The Mechanism of Unimolecular Decomposition of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A Computational DFT Study. S. Okovytyy, Y. Kholod, M. Qasim, H. Fredrickson, J. Leszczynski. J. Phys. Chem. A, (2005), 109, 2964. https://doi.org/10.1021/jp045292v

• Non-Watson-Crick Base Pairing in RNA. Quantum Chemical Analysis of the cis Watson-Crick/Sugar Edge Base Pair Family. J.E. Sponer, N. Spackova, P. Kulhanek, J. Leszczynski, J. Sponer. J. Phys. Chem. A, (2005), 109, 2292. https://doi.org/10.1021/jp050132k

• Structures and Energetics of Extended Proton-Bound N2H+–Hen (n=1–17) Complexes. Y.H. Sheng, S. Roszak, J.J. Szymczak and J. Leszczynski. Mol. Phys., (2005), 103, 1091. https://doi.org/10.1080/00268970412331333645

• The Dimerization of SnCl2(g): Mass Spectrometric and Theoretical Studies. K. Hilpert, S. Roszak, J. Saloni, M. Miller, P. Lipkowski, J. Leszczynski. J. Phys. Chem. A, (2005), 109, 1286. https://doi.org/10.1021/jp0460691

• Origins of the Activity of PAL and LAP Enzyme Inhibitors: Toward Ab Initio Binding Affinity Prediction. E. Dyguda, J. Grembecka, W.A. Sokalski, J. Leszczynski. J. Am. Chem. Soc., (2005), 127, 1658. https://doi.org/10.1021/ja042691v

• The Nature of Interactions in the Ionic Crystal of 3-Pentenenitrile, 2-Nitro-5-oxo, Ion(-1), Sodium.  R.W. Gora, W.A. Sokalski, J. Leszczynski, V.B. Pett. J. Phys. Chem. B, (2005), 109, 2027. https://doi.org/10.1021/jp046912v

• Charges of Phosphate Groups. A Role in Stabilization of 2′-deoxyribonucleotides. A DFT Investigation. L. Gorb, O. Shishkin, J. Leszczynski. J. Biomol. Struct. Dyn., (2005), 22, 441. https://doi.org/10.1080/07391102.2005.10507015

• Study of Electronic Spectra of Free-Base Porphin and Mg-Porphin: Comprehensive Comparison of Variety of ab Initio, DFT, and Semiempirical Methods.  J. Seda, J.V. Burda, J. Leszczynski. J. Comput. Chem., (2005), 26, 294. https://doi.org/10.1002/jcc.20164

• Comprehensive Global Energy Minimum Modeling of the Sarin-Serine Adduct. J. Wang, S. Roszak, J. Gu, J. Leszczynski. J. Phys. Chem. B, (2005), 109, 1006. https://doi.org/10.1021/jp040574g

• Environmentally Induced H-Bond Transformation as a Source of Anil–Type Molecule Specific Solvatochromy. A. Olszowski, A. Lewanowicz, P. Dziekonski, W. A. Sokalski, J. Leszczynski. Mol. Cryst. Liq. Cryst., (2005), 427, 557. https://doi.org/10.1080/15421400590892325

• Thermodynamics and Kinetics of Intramolecular Proton Transfer in Guanine. Post Hartree-Fock Study. L. Gorb, A. Kaczmarek, A. Gorb, A.J. Sadlej, J. Leszczynski. J. Phys. Chem. B, (2005), 109, 13770. https://doi.org/10.1021/jp050394m

• An Approximate Method of Calculation of Electron Transport throughout the Molecular Wires. I. Yanov and J. Leszczynski. Ann. Eur. Acad. Sci., (2005), 78.