L. Gorb

发表

Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.

David H. Magers, J. Leszczynski, Y. Kholod, 2007, Chemosphere.

QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action

A Tropsha, A. Tropsha, J. Leszczynski, 2011, SAR and QSAR in environmental research.

New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity

L. N. Ognichenko, E. Muratov, J. Leszczynski, 2012 .

Theoretical Study of One-Electron Reduction And Oxidation Potentials of N-Heterocyclic Compounds

J. Leszczynski, D. Leszczyńska, L. Gorb, 2014, Chemistry of Heterocyclic Compounds.

Aromaticity and conformational flexibility of five-membered monoheterocycles: pyrrole-like and thiophene-like structures

J. Leszczynski, O. Shishkin, L. Gorb, 2016, Structural Chemistry.

Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity

R. Zubatyuk, J. Leszczynski, O. Shishkin, 2006 .

Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation.

M. Shukla, J. Leszczynski, D. Leszczyńska, 2019, The journal of physical chemistry. A.

Is 2-oxabicyclobutane formed during the reaction of peroxyacids with cyclopropene? A high-level ab initio study

J. Leszczynski, S. Okovytyy, L. Gorb, 2002 .

Chapter 5 – Current Trends in Modeling Interactions of DNA Fragments with Polar Solvents

J. Leszczynski, L. Gorb, 1999 .

Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents

J. Leszczynski, G. Paytakov, L. Gorb, 2014, Journal of Molecular Modeling.

Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes

O. Isayev, J. Leszczynski, L. Gorb, 2008 .

A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum

J. Leszczynski, L. Gorb, M. Ilchenko, 2020, Journal of Molecular Modeling.

Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.

Jerzy Leszczynski, Leonid Gorb, C. Crespo-Hernández, 2007, The journal of physical chemistry. B.

An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra

J. Leszczynski, S. Okovytyy, Y. Kholod, 2007 .

A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds

J. Leszczynski, N. Sizochenko, L. Gorb, 2017, SAR and QSAR in environmental research.

QSAR analysis of nitroaromatics' toxicity in Tetrahymena pyriformis : structural factors and possible modes of action

J. Leszczynski, A. Tropsha, V. Kuz'min, 2012 .

A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole

J. Leszczynski, A. Fernández-Ramos, W. Siebrand, 2000 .

1 THE INITIAL CHEMICAL EVENTS IN CL-20 UNDER EXTREME CONDITIONS : AN AB INITIO MOLECULAR DYNAMICS STUDY

J. Leszczynski, Y. Kholod, M. Qasim, 2008 .

Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study

J. Leszczynski, Y. Kholod, M. Qasim, 2006 .

Toward Accurate and Efficient Predictions of Entropy and Gibbs Free Energy of Adsorption of High Nitrogen Compounds on Carbonaceous Materials

J. Leszczynski, L. Gorb, F. Hill, 2014 .

Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation

M. Shukla, J. Leszczynski, D. Leszczyńska, 2021, Structural Chemistry.

DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds.

J. Leszczynski, S. Okovytyy, L. Gorb, 2012, Chemosphere.

A DFT Study of the Models of the Bronsted Acid Sites of Zeolite Catalysts

J. Leszczynski, Jiande Gu, L. Gorb, 1998 .

Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces

O. Isayev, J. Leszczynski, D. Leszczyńska, 2019, RSC advances.

STRUCTURE AND REDOX PROPERTIES OF 2 , 4 , 6 , 8 , 10 , 12-HEXANITRO-2 , 4 , 6 , 8 , 10 , 12-HEXAAZAISOWURTZITANE ( CL-20 ) ADSORBED ON A SILICA SURFACE . M 05 COMPUTATIONAL STUDY

S. Okovytyy, L. Gorb, L. Sviatenko, 2016 .

Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study.

M. Shukla, J. Leszczynski, D. Leszczyńska, 2016, Chemosphere.

Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study.

J. Leszczynski, D. Leszczyńska, L. Gorb, 2015, The journal of physical chemistry. A.

Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.

J. Leszczynski, D. Leszczyńska, S. Okovytyy, 2015, Chemosphere.

A density functional theory study of the simplest adsorption forms of perfluorooctanoic and perfluorooctanesulphonic acids by graphene oxide and fluorinated graphene oxide*

J. Leszczynski, L. Gorb, Mykola M. Ilchenko, 2022, Molecular Physics.

Near-UV resonant two-photon ionization spectroscopy of gas phase guanine: evidence for the observation of three rare tautomers.

J. Leszczynski, F. Piuzzi, L. Gorb, 2006, The journal of physical chemistry. A.

Molecular Structure and Properties of Protonated and Methylated Derivatives of Cytosine

J. Leszczynski, G. Hill, L. Gorb, 2003, Journal of biomolecular structure & dynamics.

Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities.

J. Leszczynski, O. Shishkin, L. Gorb, 2013, The journal of physical chemistry. B.

Decomposition of 2,4,6-trinitrotoluene (TNT) and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) by Fe13O13 nanoparticle: density functional theory study

J. Leszczynski, L. Gorb, M. Ilchenko, 2022, Environmental Science and Pollution Research.

Comparative first-principles study of the (TiZrHfNbTa)B2 high entropy solid solution and its constituent binary diborides

V. Ivashchenko, J. Leszczynski, L. Gorb, 2022, Computational Condensed Matter.

An effect of nitrogen incorporation on the structure and properties of amorphous SiC: first-principles molecular dynamics simulations

P. Turchi, J. Leszczynski, V. Ivashchenko, 2022, Thin Solid Films.

Electronic, thermodynamics and mechanical properties of LaB6 from first-principles

P. Turchi, V. Ivashchenko, J. Leszczynski, 2018 .

Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.

J. Leszczynski, D. Kosenkov, S. Shishkina, 2010, Organic & biomolecular chemistry.

The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study

J. Leszczynski, D. Leszczyńska, L. Gorb, 2000 .

First-principles study of crystalline and amorphous AlMgB14-based materials

P. Turchi, V. Ivashchenko, J. Leszczynski, 2016 .

Modification of the local self‐consistent field method for modeling surface reactivity of covalent solids

D. Rinaldi, J. Rivail, L. Gorb, 1996 .

The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

Jerzy Leszczynski, Leonid Gorb, Victor Kuzmin, 2008, J. Comput. Aided Mol. Des..

Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations

E. Muratov, J. Leszczynski, V. Kuz'min, 2012 .

Consensus QSAR Modeling of Phosphor‐Containing Chiral AChE Inhibitors

Jerzy Leszczynski, Leonid Gorb, Anatoly G. Artemenko, 2009 .

A reinvestigation of the mechanism of epoxidation of alkenes by peroxy acids. A CASSCF and UQCISD study

J. Leszczynski, S. Okovytyy, L. Gorb, 2002 .

Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.

David H. Magers, J. Leszczynski, M. Qasim, 2009, Journal of hazardous materials.

Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research

J. Leszczynski, M. Qasim, P. Honea, 2007, International Journal of Molecular Sciences.

A theoretical investigation of tautomeric equilibria and proton transfer in isolated and hydrated thiocytosine

J. Leszczynski, L. Gorb, A. Blue, 2001 .

In silico structure–function analysis of E. cloacae nitroreductase

O. Isayev, C. Crespo-Hernández, J. Leszczynski, 2012, Proteins.

Ab initio ionization energy thresholds of DNA and RNA bases in gas phase and in aqueous solution

Y. Ishikawa, C. Crespo-Hernández, R. Arce, 2004 .

Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution

J. Leszczynski, L. Gorb, A. Golius, 2015, Structural Chemistry.

Interaction of 2\'-deoxyguanosine with cis-2-butene-1,4-dial: Computational approach to analysis of multistep chemical reactions

J. Leszczynski, L. Gorb, D. Hovorun, 2014 .

NTO Degradation by Nitroreductase: A DFT Study.

J. Leszczynski, L. Gorb, L. Sviatenko, 2022, The journal of physical chemistry. B.

NTO degradation by direct photolysis: DFT study

J. Leszczynski, L. Gorb, L. Sviatenko, 2022, Structural Chemistry.

Substituent effects and aromaticity of six-membered heterocycles

J. Leszczynski, O. Shishkin, L. Gorb, 2013, Structural Chemistry.

New insight on the mechanism of 2-oxabicyclobutane fragmentation. A high-level ab initio study

J. Leszczynski, S. Okovytyy, L. Gorb, 2001 .

Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes

J. Leszczynski, O. Shishkin, L. Gorb, 2012, Structural Chemistry.

Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases

J. Leszczynski, O. Shishkin, L. Gorb, 2009 .

Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.

J. Leszczynski, D. Kosenkov, L. Gorb, 2008, The journal of physical chemistry. B.

The mechanism of formamide hydrolysis in water from ab initio calculations and simulations.

I. Tuñón, M. Ruiz‐López, L. Gorb, 2005, Chemistry.

Theoretical study of adsorption of methyl tert-butyl ether on the substituted tetrahedral surface of dickite

J. Leszczynski, L. Gorb, A. Michálková, 2004 .

The study of three-dimensional structure of caffeine associates using computational and experimental methods

A. N. Veselkov, J. Leszczynski, L. Gorb, 2004 .

Structural nonrigidity of nucleic acid bases. Post–Hartree–Fock ab initio study

Jerzy Leszczynski, Leonid Gorb, Pavel Hobza, 2000 .

Computational design of clay minerals: hydration of Mg-exchange cation located in ditrigonal cavity

J. Leszczynski, S. Larson, C. Weiss, 1998 .

Chapter 12 – Interactions of model organic species and explosives with clay minerals

J. Leszczynski, J. Leszczynski, L. Gorb, 2003 .

Adsorption of Nitrogen-Containing Compounds on the (100) α-Quartz Surface: Ab Initio Cluster Approach

Jerzy Leszczynski, Leonid Gorb, Danuta Leszczynska, 2014 .

Model Calculations of Radiation-Induced Damage in Thymine Derivatives

J. Leszczynski, L. Gorb, D. M. Close, 2003 .

Erratum to: Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole

J. Leszczynski, A. Majouga, L. Gorb, 2016, Structural Chemistry.

cis-Diamminodichloronickel and Its Interaction with Guanine and Guanine–Cytosine Base Pair

J. Leszczynski, G. Hill, L. Gorb, 2002 .

cis-Diamminedichloropalladium and its interaction with guanine and guanine–cytosine base pair†

J. Leszczynski, G. Hill, L. Gorb, 2002 .

The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals

Jerzy Leszczynski, Leonid Gorb, Danuta Leszczynska, 2006 .

Hydrogen bonding of thymine and uracil with surface of dickite: An ab initio study☆

J. Leszczynski, L. Gorb, A. Michálková, 2007 .

Can the Gibbs free energy of adsorption be predicted efficiently and accurately: an M05-2X DFT study.

J. Leszczynski, L. Gorb, A Michalkova, 2011, The journal of physical chemistry. A.

Characterization of Al-Mg-B-C films based on experimental and first-principles investigations

V. Ivashchenko, J. Leszczynski, P. Scrynskyy, 2017 .

Phase diagram, electronic, mechanical and thermodynamic properties of TiB2–ZrB2 solid solutions: A first-principles study

P. Turchi, V. Ivashchenko, J. Leszczynski, 2021 .

Theoretical study of adsorption of methyl tert‐butyl ether on broken clay minerals surfaces

Jerzy Leszczynski, Leonid Gorb, Oleg V. Shishkin, 2005 .

Theoretical study of ionization and one‐electron oxidation potentials of N‐heterocyclic compounds

Jerzy Leszczynski, Liudmyla K. Sviatenko, Leonid Gorb, 2013, J. Comput. Chem..

Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution

J. Leszczynski, S. Larson, J. Ballard, 2015, Structural Chemistry.

Mechanisms and Kinetics of CL-20 Modes of Transformation via Alkali Hydrolysis and via Photolysis and Thermolysis Free Radical Reactions

O. Isayev, J. Leszczynski, V. Boddu, 2010 .

Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles

P. Turchi, V. Ivashchenko, J. Leszczynski, 2019, Calphad.

Amorphous AlB2, AlBC, and AlBN alloys: A first-principles study

P. Turchi, J. Leszczynski, V. Ivashchenko, 2021, Journal of Non-Crystalline Solids.

Manifestations of intramolecular H-bonds of CH… O and OH… C type in quercetin molecule: Analysis of IR spectra by mean of density functional theory.

L. Gorb, M. Dmytro Hovorun, S. Ivan Voiteshenko, 2022, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Adsorption and diffusion of a silver atom and its cation on α-SiO2 (0 0 1): Comparison of a pure surface with a surface containing an Al defect

J. Leszczynski, L. Gorb, F. Hill, 2013 .

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.

O. Isayev, J. Leszczynski, O. Shishkin, 2010, Physical chemistry chemical physics : PCCP.

Conformational flexibility of pyrimidine ring in adenine and related compounds

J. Leszczynski, O. Shishkin, L. Gorb, 2000 .

Comparative investigation of NbN and Nb-Si-N films: Experiment and theory

J. Leszczynski, O. Lytvyn, V. Ivashchenko, 2014, Journal of Superhard Materials.

Theoretical Ab Initio Study of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair

J. Leszczynski, G. Hill, L. Gorb, 2003, Journal of biomolecular structure & dynamics.

A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules

J. Leszczynski, L. Gorb, Y. Podolyan, 1999 .

Structural non-rigidity of six-membered aromatic rings

J. Leszczynski, O. Shishkin, L. Gorb, 2002 .

Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings

J. Leszczynski, O. Shishkin, L. Gorb, 2014 .

Charges of Phosphate Groups. A Role in Stabilization of 2′-deoxyribonucleotides. A DFT Investigation

J. Leszczynski, O. Shishkin, L. Gorb, 2005, Journal of biomolecular structure & dynamics.

Conformational Analysis of Canonical 2-Deoxyribonucleotides. 2. Purine Nucleotides

J. Leszczynski, O. Shishkin, L. Gorb, 2004, Journal of biomolecular structure & dynamics.

FROM THE NONPLANARITY OF THE AMINO GROUP TO THE STRUCTURAL NONRIGIDITY OF THE MOLECULE : A POST-HARTREE-FOCK AB INITIO STUDY OF 2-AMINOIMIDAZOLE

J. Leszczynski, L. Gorb, D. Hovorun, 1999 .

Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations

J. Leszczynski, L. Gorb, Y. Podolyan, 2003 .

INTRAMOLECULAR PROTON TRANSFER IN MONOHYDRATED TAUTOMERS OF CYTOSINE : AN AB INITIO POST-HARTREE-FOCK STUDY

Jerzy Leszczynski, Leonid Gorb, J. Leszczynski, 1998 .

Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.

J. Leszczynski, O. Shishkin, L. Gorb, 2015, The journal of physical chemistry. B.

B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study.

J. Leszczynski, O. Shishkin, L. Gorb, 2013, Physical chemistry chemical physics : PCCP.

Stability and mechanical properties of molybdenum carbides and the Ti–Mo–C solid solutions: A first-principles study

P. Turchi, V. Ivashchenko, J. Leszczynski, 2021, Materials Chemistry and Physics.

Theoretical ab Initio Study of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair

J. Leszczynski, G. Hill, L. Gorb, 2003, Journal of biomolecular structure & dynamics.

Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics

J. Leszczynski, D. Kosenkov, Y. Kholod, 2010 .

A quantum‐dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli

J. Leszczynski, A. Fernández-Ramos, W. Siebrand, 2001, Biopolymers.

Genome Sequence Analysis Suggests Coevolution of the DIS, SD, and Psi hairpins in HIV-1 genomes.

L. Gorb, M. Zarudnaya, A. Potyahaylo, 2022, Virus research.

Exploration of density functional methods for one‐electron reduction potential of nitrobenzenes

Jerzy Leszczynski, Leonid Gorb, Mo Qasim, 2010, J. Comput. Chem..

Sarin and Soman: Structure and Properties

J. Leszczynski, A. J. Sadlej, A. Kaczmarek, 2004 .

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

O. Isayev, J. Leszczynski, O. Shishkin, 2011, Physical chemistry chemical physics : PCCP.

A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes

J. Leszczynski, L. Gorb, A. Michálková, 2007 .

THEORETICAL AB INITIO AND SEMIEMPIRICAL STUDIES ON BIOLOGICALLY IMPORTANT DI- AND OLIGOPYRROLIC COMPOUNDS. PYRROMETHENONE AND BILIVERDIN

A. Korkin, J. Leszczynski, K. Schaffner, 1998 .

In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.

M. Shukla, J. Leszczynski, D. Leszczyńska, 2016, Environmental science & technology.

Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment

J. Leszczynski, D. Kosenkov, Y. Kholod, 2011 .

Experimental and computational study of membrane affinity for selected energetic compounds.

M. Shukla, David R. Johnson, J. Leszczynski, 2016, Chemosphere.

Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.

O. Isayev, J. Leszczynski, O. Shishkin, 2010, Physical chemistry chemical physics : PCCP.

Application of Computational Techniques in Pharmacy and Medicine

Leonid Gorb, Eugene N. Muratov, Victor E. Kuz’min, 2014 .

Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:4′,5′-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

J. Leszczynski, J. Furey, S. Okovytyy, 2006 .

One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2010, Environmental pollution.

Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions.

J. Leszczynski, L. Gorb, D. Hovorun, 2012, The journal of physical chemistry. A.

Theoretical ab initio and semiempirical studies of biologically important di- and oligopyrrolic compounds: pyrromethene and protonated pyrromethene

A. Korkin, J. Leszczynski, K. Schaffner, 1996 .

Application of Computational Approaches to Analysis of Multistep Chemical Reactions of Energetic Materials: Hydrolysis of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) and Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine(HMX)

M. Shukla, J. Leszczynski, D. Leszczyńska, 2021, Practical Aspects of Computational Chemistry V.

CL-20 photodecomposition: ab initio foundations for identification of products.

J. Leszczynski, D. Kosenkov, S. Okovytyy, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Comprehensive investigations of kinetics of alkaline hydrolysis of TNT (2,4,6-trinitrotoluene), DNT (2,4-dinitrotoluene), and DNAN (2,4-dinitroanisole).

J. Leszczynski, C. Kinney, S. Okovytyy, 2014, Environmental science & technology.

Structure-toxicity relationships of nitroaromatic compounds

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2006, Molecular Diversity.

New QSPR equations for prediction of aqueous solubility for military compounds.

Jerzy Leszczynski, Leonid Gorb, Frances Hill, 2010, Chemosphere.

Dynamical Nonplanarity of Benzene. Evidences from the Car–Parrinello Molecular Dynamics Study

J. Leszczynski, O. Shishkin, Z. Latajka, 2011 .

Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study

J. Leszczynski, O. Shishkin, L. Gorb, 2009 .

The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing

J. Šponer, A. Lippert, P. Hobza, 2000 .

d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics

R. Zubatyuk, J. Leszczynski, L. Gorb, 2017, Journal of Molecular Modeling.

Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.

J. Leszczynski, D. Kosenkov, O. Shishkin, 2009, The journal of physical chemistry. B.

Ab initio prediction of the geometry and IR frequencies of the mono‐ and dihydrated complexes of the oxo‐amino‐tautomers of guanine

Jerzy Leszczynski, Leonid Gorb, J. Leszczynski, 1997 .

Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.

R. Zubatyuk, J. Leszczynski, O. Shishkin, 2007, The Journal of organic chemistry.

Out-of-plane deformability of aromatic systems in naphthalene, anthracene and phenanthrene

J. Leszczynski, O. Shishkin, L. Gorb, 2004 .

Metal-Stabilized Rare Tautomers and Mispairs of DNA Bases: N6-Metalated Adenine and N4-Metalated Cytosine, Theoretical and Experimental Views

Jerzy Leszczynski, Leonid Gorb, Judit E. Šponer, 1999 .

Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function

F. Grigoriev, L. Gorb, D. Hovorun, 2013 .

Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds

Leonid Gorb, Frances Hill, V. Kuz'min, 2010, Molecular informatics.

Structure and hydrogen bonding in polyhydrated complexes of guanine

J. Leszczynski, O. Shishkin, L. Gorb, 2008 .

High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

Jerzy Leszczynski, Leonid Gorb, Ilya Yanov, 2000, Parallel Comput..

Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.

S. Fias, J. Leszczynski, P. Bultinck, 2011, Physical chemistry chemical physics : PCCP.

Theoretical Study of the Adsorption and Decomposition of Sarin on Magnesium Oxide

Jerzy Leszczynski, Leonid Gorb, J. Leszczynski, 2004 .

Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments.

D Leszczynska, J. Leszczynski, O. Shishkin, 2006, The journal of physical chemistry. B.

Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2007, J. Comput. Chem..

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

Jerzy Leszczynski, Liudmyla K. Sviatenko, Olexandr Isayev, 2015, J. Comput. Chem..

Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations

J. Leszczynski, L. Gorb, A. Golius, 2019, Journal of biomolecular structure & dynamics.

Acetone n-radical cation conformational preference and torsional barrier

J. Leszczynski, L. Goodman, L. Gorb, 2002 .

Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

T. Dinadayalane, L. Gorb, H. Dodziuk, 2007 .

Stability of SiC and SiN interfaces in titanium carbide and nitride based heterostructures

P. Turchi, V. Ivashchenko, J. Leszczynski, 2019, Journal of Applied Physics.

First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites

A. Argon, P. Turchi, V. Ivashchenko, 2015 .

Toward robust computational electrochemical predicting the environmental fate of organic pollutants

Jerzy Leszczynski, Liudmyla K. Sviatenko, Olexandr Isayev, 2011, J. Comput. Chem..

Opposite charges assisted extra strong C–H⋯O hydrogen bond in protonated 2′-deoxyadenosine monophosphate

J. Leszczynski, O. Shishkin, L. Gorb, 2008 .

Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.

J. Leszczynski, O. Shishkin, L. Gorb, 2006, The journal of physical chemistry. B.

Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.

Jerzy Leszczynski, Eugene N Muratov, Anatoly G Artemenko, 2009, Environmental science & technology.

Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor.

R. Zubatyuk, J. Leszczynski, O. Shishkin, 2009, The journal of physical chemistry. A.

The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis.

J. Leszczynski, V. Kuz'min, A. Artemenko, 2008, Chemosphere.

Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach

Jerzy Leszczynski, Liudmyla K. Sviatenko, Leonid Gorb, 2016, J. Comput. Chem..

Novel type of mixed O–H···N/O–H···π hydrogen bonds: monohydrate of pyridine

J. Leszczynski, O. Shishkin, L. Gorb, 2009 .

Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.

J. Leszczynski, A. Nyporko, L. Gorb, 2015, The journal of physical chemistry. B.

Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.

Jerzy Leszczynski, Leonid Gorb, Yevgeniy Podolyan, 2004, Journal of the American Chemical Society.

Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

C. Chipot, J. Rivail, L. Gorb, 1994 .

Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.

Jerzy Leszczynski, Leonid Gorb, J. Leszczynski, 2011, Chemosphere.

First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

P. Turchi, V. Ivashchenko, J. Leszczynski, 2014 .

Localized basis orbitals: Minimization of 2‐electron integrals array and orthonormality of basis set

Jerzy Leszczynski, Leonid Gorb, Nikolay A. Anikin, 2003, J. Comput. Chem..

The structure of DNA fragments: Quantum-chemical modelling.

O. Shishkin, L. Gorb, Tetiana Zubatiuk, 2023, BBA advances.

Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.

C. Crespo-Hernández, J. Leszczynski, L. Gorb, 2006, The journal of physical chemistry. A.

The influence of microhydration on the ionization energy thresholds of uracil and thymine.

C. Crespo-Hernández, J. Leszczynski, L. Gorb, 2005, The journal of physical chemistry. A.

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

O. Isayev, J. Leszczynski, M. Qasim, 2008, The journal of physical chemistry. B.

Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor

O. Isayev, E. Perkins, J. Leszczynski, 2012, Journal of Molecular Modeling.

Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole

J. Leszczynski, A. Majouga, L. Gorb, 2015, Structural Chemistry.

In vivo toxicity of nitroaromatics: A comprehensive quantitative structure–activity relationship study

J. Leszczynski, B. Rasulev, N. Sizochenko, 2017, Environmental toxicology and chemistry.

Environmental Chemistry IN VIVO TOXICITY OF NITROAROMATICS : A COMPREHENSIVE QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP STUDY

B. Rasulev, N. Sizochenko, L. Gorb, 2017 .

First-principles investigations of the pressure-induced phase transformations and properties of crystalline and amorphous AlN

P. Turchi, V. Ivashchenko, J. Leszczynski, 2020 .

In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.

M. Shukla, J. Leszczynski, D. Leszczyńska, 2017, Environmental science. Processes & impacts.

Entropy versus aromaticity in the conformational dynamics of aromatic rings

J. Leszczynski, O. Shishkin, Z. Latajka, 2013, Journal of Molecular Modeling.

Systemic approach in the study of the properties and pressure-induced structural transformations in TaN: First-principles molecular dynamics simulations

V. Ivashchenko, J. Leszczynski, L. Gorb, 2023, Computational Materials Science.

Temperature- and pressure-induced structural transformations in NbN: A first-principles study

P. Turchi, V. Ivashchenko, J. Leszczynski, 2023, Physica B: Condensed Matter.

Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study.

J. Leszczynski, A. J. Sadlej, A. Kaczmarek, 2005, The journal of physical chemistry. B.

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility

Jerzy Leszczynski, Edward J. Perkins, Leonid Gorb, 2016, J. Comput. Chem..

Dependence of Deformability of Geometries and Characteristics of Intramolecular Hydrogen Bonds in Canonical 2′-Deoxyribonucleotides on DNA Conformations

J. Leszczynski, O. Shishkin, L. Gorb, 2009, Journal of biomolecular structure & dynamics.

Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods

S. Suhai, M. Elstner, J. Leszczynski, 2003 .

J. Leszczynski, L. Gorb, V. Poltev, 2007, Journal of biological physics.

The interaction of the most stable guanine tautomers with water. The structure and properties of monohydrates

J. Leszczynski, O. Shishkin, L. Gorb, 2002 .

Modeling of the Hydration Shell of Uracil and Thymine

J. Leszczynski, O. Shishkin, L. Gorb, 2000 .

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity

Jerzy Leszczynski, Eugene N. Muratov, Victor E. Kuz’min, 2016, Structural Chemistry.

Adsorption of Sarin and Soman on Dickite: An ab Initio ONIOM Study

J. Leszczynski, L. Gorb, Mykola M. Ilchenko, 2004 .

Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study

M. Shukla, L. Gorb, 2017, Journal of Molecular Modeling.

QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure

L. N. Ognichenko, J. Leszczynski, V. Kuz'min, 2012, Molecular informatics.

A first-principles study of the stability and mechanical properties of ternary transition metal carbide alloys

P. Turchi, V. Ivashchenko, J. Leszczynski, 2019, Journal of Applied Physics.

Stability and mechanical, thermodynamic and optical properties of WC polytypes and the TiC-WC solid solutions: A first-principles study

J. Leszczynski, L. Gorb, V.I. Ivashchenko, 2023, Journal of Physics and Chemistry of Solids.

Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.

C. Crespo-Hernández, J. Leszczynski, L. Gorb, 2008, The journal of physical chemistry. A.

Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach.

J. Leszczynski, L. Gorb, F. Hill, 2012, Langmuir : the ACS journal of surfaces and colloids.