Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations. - Jirí Sponer; Jerzy Leszczynski; Pavel Hobza (J. Comput. Chem., 1996)

Tautomeric equilibria in 8-oxopurines: Implications for mutagenicity. - Divi Venkateswarlu; Jerzy Leszczynski (J. Comput. Aided Mol. Des., 1998)

Hydrogen Bomding and Tautomerism in Isolated and Hydrated DNA Bases. - Leonid Gorb; Jerzy Leszczynski (LSSC, 1999)

Explosive advances in computational chemistry - Applications of parallel computing in biomedical and material science research. - Leonid Gorb; Ilya Yanov; Jerzy Leszczynski (PARCO, 1999)

High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94. - Leonid Gorb; Ilya Yanov; Jerzy Leszczynski (Parallel Comput., 2000)

Computational chemistry. - Jerzy Leszczynski (Parallel Comput., 2000)

An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. - Ming-Ju Huang; Jerzy Leszczynski (J. Comput. Aided Mol. Des., 2001)

Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set. - Nikolay A. Anikin; Vladislav L. Bugaenko; M. V. Frash; Leonid Gorb; Jerzy Leszczynski (J. Comput. Chem., 2003)

Network visualization system for computational chemistry. - Mikhail Kozhin; Ilya Yanov; Jerzy Leszczynski (J. Comput. Chem., 2003)

TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach. - M. K. Shukla; Jerzy Leszczynski (J. Comput. Chem., 2004)

Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. - Jaroslav V. Burda; Michal Zeizinger; Jerzy Leszczynski (J. Comput. Chem., 2005)

Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods. - Josef Seda; Jaroslav V. Burda; Jerzy Leszczynski (J. Comput. Chem., 2005)

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. - Andrey A. Toropov; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Chem., 2007)

The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls. - Vladimir I. Bolshakov; Vladimir V. Rossikhin; Eugene O. Voronkov; Sergiy I. Okovytyy; Jerzy Leszczynski (J. Comput. Chem., 2007)

Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+). - Jiande Gu; Jing Wang; Jerzy Leszczynski (J. Comput. Chem., 2007)

Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? - Olexandr Isayev; Leonid Gorb; Jerzy Leszczynski (J. Comput. Chem., 2007)

Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies. - Malakhat A. Turabekova; Bakhtiyor F. Rasulev; Mikhail G. Levkovich; Nasrulla D. Abdullaev; Jerzy Leszczynski (Comput. Biol. Chem., 2008)

The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. - Victor Kuzmin; Eugene N. Muratov; Anatoly G. Artemenko; Leonid Gorb; Mo Qasim; Jerzy Leszczynski (J. Comput. Aided Mol. Des., 2008)

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. - Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2010)

Exploration of density functional methods for one-electron reduction potential of nitrobenzenes. - Roman I. Zubatyuk; Leonid Gorb; Oleg V. Shishkin; Mo Qasim; Jerzy Leszczynski (J. Comput. Chem., 2010)

Toward robust computational electrochemical predicting the environmental fate of organic pollutants. - Liudmyla K. Sviatenko; Olexandr Isayev; Leonid Gorb; Frances Hill; Jerzy Leszczynski (J. Comput. Chem., 2011)

CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. - Alla P. Toropova; Andrey A. Toropov; Emilio Benfenati; Giuseppina C. Gini; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2011)

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. - Jiande Gu; Jing Wang; Yaoming Xie; Jerzy Leszczynski; Henry F. Schaefer III (J. Comput. Chem., 2012)

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. - Andrey A. Toropov; Alla P. Toropova; Bakhtiyor F. Rasulev; Emilio Benfenati; Giuseppina C. Gini; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2012)

The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. - Jing Wang; Jiande Gu; Jerzy Leszczynski (J. Comput. Chem., 2012)

Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. - Sedat Karabulut; Hilmi Namli; Jerzy Leszczynski (J. Comput. Aided Mol. Des., 2013)

Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. - Liudmyla K. Sviatenko; Leonid Gorb; Frances Hill; Jerzy Leszczynski (J. Comput. Chem., 2013)

Comprehension of drug toxicity: Software and databases. - Andrey A. Toropov; Alla P. Toropova; Ivan Raska Jr.; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Medicine, 2014)

Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. - Liudmyla K. Sviatenko; Olexandr Isayev; Leonid Gorb; Frances C. Hill; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2015)

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. - Kyrylo Klimenko; Victor Kuzmin; Liudmila Ognichenko; Leonid Gorb; Manoj Shukla; Natalia Vinas; Edward J. Perkins; Pavel G. Polishchuk; Anatoly G. Artemenko; Jerzy Leszczynski (J. Comput. Chem., 2016)

Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. - Liudmyla K. Sviatenko; Leonid Gorb; Frances C. Hill; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2016)

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach. - Supratik Kar; Juganta K. Roy; Danuta Leszczynska; Jerzy Leszczynski (Comput., 2017)

Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. - Alla P. Toropova; Andrey A. Toropov; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski (Biosyst., 2018)

"Ideal correlations" for biological activity of peptides. - Andrey A. Toropov; Alla P. Toropova; Danuta Leszczynska; Jerzy Leszczynski (Biosyst., 2019)

Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. - Alla P. Toropova; Andrey A. Toropov; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Medicine, 2021)

The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. - Agnieszka Gajewicz-Skretna; Supratik Kar; Magdalena Piotrowska; Jerzy Leszczynski (J. Cheminformatics, 2021)

Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. - Pabitra Narayan Samanta; Devashis Majumdar; Jerzy Leszczynski (J. Chem. Inf. Model., 2023)