J. Leszczynski

Md. Alamgir Hossain, Jing Wang, J. Leszczynski, 2016, Comments on modern chemistry. Part A, Comments on inorganic chemistry : a journal of critical discussion of the current literature.

Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

Md. Alamgir Hossain, Jing Wang, J. Leszczynski, 2016 .

Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose.

B. Sumpter, J. Šponer, J. Šponer, 2008, Chemistry.

Mineral-organic interfacial processes: potential roles in the origins of life.

R. Hazen, J. Leszczynski, Nita Sahai, 2012, Chemical Society reviews.

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

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

Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry

J. Leszczynski, V. Yılmaz, Z. Arslan, 2017, Analytical letters.

Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-π Interactions Revealed by DFT Study.

A. Mirchi, T. Dinadayalane, J. Leszczynski, 2017, The journal of physical chemistry. A.

New theoretical insight into the thermal cis–trans isomerization of azo compounds: Protonation lowers the activation barrier

J. Sworakowski, J. Leszczynski, W. Sokalski, 2001 .

Properties and nature of interactions in Cl−(H2O)nn=1,6 clusters: a theoretical study

Jerzy Leszczynski, Szczepan Roszak, Robert W. Góra, 2000 .

Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs.

Jerzy Leszczynski, Neocles B Leontis, J. Šponer, 2003, Journal of molecular biology.

Molecular structure and vibrational infrared spectra of formaldehyde, selenoformaldehyde and their dihalogenoderivatives by ab initio post-Hartree-Fock calculation

J. Leszczynski, J. S. Kwiatkowski, 1994 .

Sn2BrxI4-x(g) and Sn2BryI3-y+ (x = 0-4, y = 0-3) species: mass spectrometric evidence and quantum-chemical studies

J. Leszczynski, J. Saloni, K. Hilpert, 2004 .

Relativistic Symmetries in the Electronic Structure and Properties of Molecules

D. Majumdar, J. Leszczynski, S. Roszak, 2010 .

Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

Jerzy Leszczynski, Pavel Hobza, Jiří Šponer, 2001, Biopolymers.

Practical Aspects of Computational Chemistry IV

Jerzy Leszczynski, Manoj K. Shukla, M. Shukla, 2012 .

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

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

Energetic Consequences of the Multidimensional Nature of Internal Rotation in Acetaldehyde

J. Leszczynski, Tapanendu Kundu, L. Goodman, 1995 .

Investigation of hydrogen bonding and self-association in neat HCONH2 and the binary mixture (HCONH2+CH3OH) by concentration dependent Raman study and ab initio calculations

M. Shukla, S. Srivastava, J. Leszczynski, 2004 .

Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.

J. Leszczynski, L. Yıldırım, Sedat Karabulut, 2014, Journal of molecular graphics & modelling.

A post-Hartree-Fock quantum chemical investigation of biuret planarity

J. Leszczynski, A. Nowek, Ali Jabalameli, 1998 .

Molecular structure and vibrational IR spectrum of formamide revisited : ab initio post-Hartree-Fock study

J. Leszczynski, J. S. Kwiatkowski, 1993 .

Ab initio Hartree—Fock and post-Hartree—Fock studies on molecular structures and vibrational spectra of formamide and formamidic acid

J. Leszczynski, J. S. Kwiatkowski, 1992 .

Structural, energetic, spectroscopic and QTAIM analyses of cation-π interactions involving mono- and bi-cyclic ring fused benzene systems.

T. Dinadayalane, A. Hassan, J. Leszczynski, 2013, Physical chemistry chemical physics : PCCP.

Theoretical study of the regioselectivity of the cycloaddition reaction between cyclopentadiene and methyleneketene

J. Leszczynski, Y. Sheng, 2006 .

First-Principles Modeling of Non-covalent Interactions in Molecular Systems and Extended Materials

P. N. Samanta, D. Majumdar, J. Leszczynski, 2021, Practical Aspects of Computational Chemistry V.

Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

J. Leszczynski, Yu. G. Shermolovich, A. Rozhenko, 2014 .

The influence of the solute/solvent interactions on the first-order hyperpolarizability in urea molecule. A quantum chemical study

J. Leszczynski, R. Zaleśny, W. Bartkowiak, 2002 .

MaSK: A visualization tool for teaching and research in computational chemistry

Jerzy Leszczynski, Yevgeniy Podolyan, J. Leszczynski, 2009 .

The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds

J. Leszczynski, J. S. Kwiatkowski, 1992 .

Ab initio post-Hartree-Fock study on tautomeric stabilities of phosphine oxide, phosphinous acid and their thio analogues

J. Leszczynski, J. S. Kwiatkowski, 1992 .

The quantitative prediction and interpretation of vibrational spectra of organophosphorus compounds: Part III. Comparative ab initio SCF studies of phosphine oxide, phosphine sulfide and their fluoroderivatives1

J. Leszczynski, J. S. Kwiatkowski, 1992 .

The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds: Part II. Methylphosphonic difluoride CH3(PO)F2, methylphosphonothioic difluoride CH3(PS)F2 and methylphosphonofluoridic acid CH3(PO)FOH

R. Bartlett, J. Leszczynski, W. Person, 1989 .

IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine†

J. Florián, J. Leszczynski, V. Baumruk, 1996 .

The structure and nature of interactions in carbonium ions, CH+3(H2)n (n=1–9): a theoretical study

J. Leszczynski, S. Roszak, 2000 .

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

Jerzy Leszczynski, Leonid Gorb, Pavel Hobza, 2000 .

ADSORPTION OF 1,3,5-TRINITROBENZENE ON THE SILOXANE SITES OF CLAY MINERALS: AB INITIO CALCULATIONS OF MOLECULAR MODELS

Jerzy Leszczynski, J. Leszczynski, Alexander Pelmenschikov† and, 1999 .

Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface

J. Leszczynski, S. Larson, C. Weiss, 1999 .

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 .

Theoretical Study of the Roles of Na+ and Water on the Adsorption of Formamide on Kaolinite Surfaces

T. Orlando, J. Leszczynski, F. Hill, 2012 .

Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water.

J. Leszczynski, A Michalkova, J Leszczynski, 2011, Physical chemistry chemical physics : PCCP.

Adsorption of Formamide on Kaolinite Surfaces: A Combined Infrared Experimental and Theoretical Study

T. Orlando, J. Leszczynski, F. Hill, 2012 .

Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

James P. Lewis, Khorgolkhuu Odbadrakh, D. Nicholson, 2012, Journal of Molecular Modeling.

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

Jerzy Leszczynski, Leonid Gorb, Danuta Leszczynska, 2014 .

Ab initio insight on the interaction of ascorbate with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations

M. Shukla, J. Leszczynski, R. Allen, 2006 .

Model Calculations of Radiation-Induced Damage in Thymine Derivatives

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

Identification of the imino-oxo form of 1-methylcytosine

J. Leszczynski, W. Person, M. Szcześniak, 1992 .

Vibrational Raman and Raman optical activity spectra of D-lactic acid, D-lactate, and D-glyceraldehyde: Ab initio calculations

M. Pecul, J. Leszczynski, A. Rizzo, 2002 .

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 .

Isotopic dilution, self-association, and Raman non-coincidence in the binary system (CH3)2CO+(CD3)2CO reinvestigated by polarized Raman measurement and ab initio calculations

M. Shukla, S. Srivastava, J. Leszczynski, 2003 .

First-Principles Studies of Paramagnetic Vivianite Fe3(PO4)2·8H2O Surfaces

J. Leszczynski, H. Pinto, A. Michálková, 2014 .

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

Jerzy Leszczynski, Leonid Gorb, Danuta Leszczynska, 2006 .

Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings

J. Deventer, J. Leszczynski, H. Xu, 2004 .

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.

Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.

Jerzy Leszczynski, Supratik Kar, J. Leszczynski, 2017, Current drug metabolism.

Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches

Emilio Benfenati, Kunal Roy, Supratik Kar, 2020 .

High-temperature thermoelectric transport behavior of the Al/γ-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts.

P. N. Samanta, J. Leszczynski, 2018, Physical chemistry chemical physics : PCCP.

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 .

Optimal methods for calculation of the amount of intermolecular electron transfer

J. Leszczynski, W. Sokalski, Borys Szefczyk, 2002 .

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

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

Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties

Jerzy Leszczynski, Tomasz Puzyn, Danuta Leszczynska, 2012 .

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

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

Electronic structure of X2 Y3 molecules (X = B, Al, Ga; Y = O,S): A theoretical study

G. Subramanian, J. Leszczynski, E. Jemmis, 1995, Proceedings / Indian Academy of Sciences.

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.

Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding

J. Leszczynski, A. Michálková, J. J. Szymczak, 2005 .

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

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

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Juganta K. Roy, J. Leszczynski, S. Kar, 2018, Scientific Reports.

Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree-Fock and density functional theory study.

R. Kołos, J. Leszczynski, M. J. Nowak, 1998, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants

J. Leszczynski, B. Rasulev, S. S. Nazrullaev, 2007, SAR and QSAR in environmental research.

Electron transport properties of the porphyrin molecule located between gold electrodes

J. Leszczynski, J. Palacios, Y. Kholod, 2007 .

Chapter 4 - Computer simulation of fullerenes and fullerites

J. Leszczynski, I. Yanov, 2004 .

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 .

Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-Electron Delocalization of Its Dimers−DFT and MP2 Calculations

J. Leszczynski, S. J. Grabowski, M. Główka, 2004 .

Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX

James P. Lewis, J. P. Lewis, Khorgolkhuu Odbadrakh, 2010 .

Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties

Jerzy Leszczynski, Pavel Hobza, Jiří Šponer, 1997 .

Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach

Juganta K. Roy, J. Leszczynski, S. Kar, 2021 .

Application of QSPR Modeling in Designing and Prediction of Power Conversion-Efficient Solar Cell

Juganta K. Roy, J. Leszczynski, S. Kar, 2021 .

Revealing the Photophysical Mechanism of N,N′-Diphenyl-aniline Based Sensitizers with the D–D−π–A Framework: Theoretical Insights

Juganta K. Roy, J. Leszczynski, S. Kar, 2020 .

First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

P. N. Samanta, D. Majumdar, J. Leszczynski, 2020, The Journal of Physical Chemistry C.

Electronic Structure and Optical Properties of Designed Photo-Efficient Indoline-Based Dye-Sensitizers with D–A−π–A Framework

Juganta K. Roy, J. Leszczynski, S. Kar, 2019, The Journal of Physical Chemistry C.

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

Jerzy Leszczynski, Supratik Kar, Danuta Leszczynska, 2016, Comput..

Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors

Jerzy Leszczynski, Supratik Kar, Natalia Sizochenko, 2016 .

Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters.

T. Puzyn, J. Leszczynski, A. Gajewicz, 2015, Current topics in medicinal chemistry.

Isoguanine Complexes: Quintet versus Tetrad

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 2003 .

Origin of Na+/K+Selectivity of the Guanine Tetraplexes in Water: The Theoretical Rationale

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 2002 .

A Theoretical Study of Thymine and Uracil Tetrads: Structures, Properties, and Interactions with the Monovalent K+ Cation

J. Leszczynski, Jiande Gu† and, 2001 .

A Remarkable Alteration in the Bonding Pattern: An HF and DFT Study of the Interactions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad

Jerzy Leszczynski, J. Leszczynski, Jiande Gu† and, 2000 .

A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study

M. Bansal, J. Leszczynski, Jiande Gu, 1999 .

Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

J. Leszczynski, M. J. Nowak, L. Lapinski, 1996 .

Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine 15N Isotopomers

Jerzy Leszczynski, Maciej J. Nowak, Leszek Lapinski, 1996 .

Infrared spectra of tautomers and rotamers of 9-methylguanine. An experimental and theoretical study

J. Leszczynski, W. Person, K. Szczepaniak, 1991 .

2,4-dithiouracil tautomers : structures and energies

K. Lammertsma, J. Leszczynski, 1991 .

Infrared experimental and ab initio quantum mechanical studies of 2-mercaptopyrimidine tautomers

J. Leszczynski, M. J. Nowak, L. Lapinski, 1991 .

The enhancement of X-H⋯π hydrogen bond by cooperativity effects - Ab initio and QTAIM calculations

J. Leszczynski, S. J. Grabowski, 2009 .

Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects

D. Gust, J. Leszczynski, Y. Sheng, 2004 .

Initiation Reactions of Lipid Peroxidation: A Raman Spectroscopic and Quantum-Mechanical Study

J. Leszczynski, H. Tachikawa, A. Salahudeen, 1998 .

Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms.

Jerzy Leszczynski, Emilio Benfenati, Antonio Cassano, 2015, Nanoscale.

Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies

D. Majumdar, J. Leszczynski, D. Leszczyńska, 2018, ACS omega.

An investigation of isomeric differences in hydrolytic rates of oxazolidines using computational methods

J. Leszczynski, Ming-Ju Huang, R. B. Walker, 2001 .

Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1.

J. Leszczynski, D. Riedel, H. Pinto, 2017, Physical chemistry chemical physics : PCCP.

Investigating charge transfer dynamics at the nanoscale

J. Leszczynski, D. Riedel, H. Pinto, 2017, 1705.03027.

The Quest for a Planar and Pyramidal Carbon Atom. 3. Can a Tetrahedrally Coordinated Carbon Form a Nearly Linear C-C-C Bond Angle?

J. Leszczynski, K. Nowinski, H. Dodziuk, 1995 .

Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.

Jerzy Leszczynski, G Narahari Sastry, G. N. Sastry, 2008, The journal of physical chemistry. A.

What changes occur in vibrational spectra of guanine and cytosine when they form the Watson–Crick base pair? A quantum chemical SCRFHF/6‐31G* study

J. Florián, J. Leszczynski, 1995 .

An ab initio and matrix isolation infrared study of the 1:1 C2H2–CHCl3 adduct

K. Sundararajan, K. Sankaran, K. Viswanathan, 1999 .

Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers.

D. Majumdar, J. Leszczynski, S. Roszak, 2017, Physical chemistry chemical physics : PCCP.

Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.

B. Sumpter, Á. Vázquez-Mayagoitia, M. Otyepka, 2010, Chemistry.

Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters

J. Leszczynski, S. Okovytyy, V. Polonskyy, 2017, Journal of Cluster Science.

Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives

Jerzy Leszczynski, Tandabany C. Dinadayalane, T. Dinadayalane, 2012 .

Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A quantum chemical DFT study

M. Anpo, J. Leszczynski, N. U. Zhanpeisov, 2002 .

Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure–Property Relationship Approach

Jerzy Leszczynski, Tomasz Puzyn, Agnieszka Gajewicz, 2015 .

Advancing risk assessment of engineered nanomaterials: application of computational approaches.

Jerzy Leszczynski, Danuta Leszczynska, Agnieszka Gajewicz, 2012, Advanced drug delivery reviews.

Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli.

Jerzy Leszczynski, J. Leszczynski, H. Hwang, 2010, Journal of hazardous materials.

Two-photon absorption and first nonlinear optical properties of ionic octupolar molecules: structure-function relationships and solvent effects.

J. Leszczynski, P. Ray, 2005, The journal of physical chemistry. A.

Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair.

J. Leszczynski, J. Rak, Xiang Li, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Lei Wang, Hongtao Yu, J. Leszczynski, 2007, Environmental toxicology.

Molecular Structure and Vibrational IR Spectra of Cytosine and Its Thio and Seleno Analogues by Density Functional Theory and Conventional ab initio Calculations

Jerzy Leszczynski, J. Leszczynski, Józef S. Kwiatkowski, 1996 .

Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine.

J. Leszczynski, J. Rak, A. Furmanchuk, 2014, Physical chemistry chemical physics : PCCP.

Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.

P Hobza, J. Šponer, P. Hobza, 1996, Journal of biomolecular structure & dynamics.

Interactions of DNA Bases and the Structure of DNA: A Nonempirical Ab Initio Study with Inclusion of Electron Correlation

J. Šponer, P. Hobza, J. Leszczynski, 1996 .

Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs

J. Leszczynski, M. J. Nowak, L. Lapinski, 2005 .

From Molecules to Supermolecules: A Theoretical Approach

J. Leszczynski, 2002 .

Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions.

J. Šponer, P. Hobza, J. Leszczynski, 1996, Journal of biomolecular structure & dynamics.

N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies

J. Leszczynski, J. Saloni, G. Hill, 2020, Journal of biomolecular structure & dynamics.

Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition

C. G. Mohan, J. Leszczynski, Anu R. Melge, 2019, Journal of biomolecular structure & dynamics.

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 .

Prototropic Equilibria in 4-Thiouracil: A Combined Spectroscopic and ab Initio SCF-MO Investigation

J. Leszczynski, Y. Morozov, D. Venkateswarlu, 1998 .

Post‐Hartree–Fock study on Ar–HCO+ and He–HCO+ complexes: A critical examination of experimental data

J. Leszczynski, A. Nowek, 1996 .

Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 1999 .

Amino groups in nucleic acid bases, aniline, aminopyridines, and aminotriazine are nonplanar: Results of correlated ab initio quantum chemical calculations and anharmonic analysis of the aniline inversion motion

J. Šponer, P. Hobza, O. Bludský, 1996 .

Structure and properties of uracil and its sulfur analogs: A systematic study of basis set effects in Ab InitioSCF calculations

J. Leszczynski, 1991 .

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.

Interaction energies in stacked DNA bases? How important are electrostatics?

W. A. Lester, J. Leszczynski, N. J. Hill, 2003 .

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

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

Tautomerism and Proton Transfer in 6-Selenoguanine: A Post Hartree−Fock Level ab Initio SCF-MO Investigation

Jerzy Leszczynski, Divi Venkateswarlu, J. Leszczynski, 1998 .

TAUTOMERISM OF THIOGUANINE: FROM GAS PHASE TO DNA

Jerzy Leszczynski, Michael J. Stewart, Yuri V. Rubin, 1997 .

Guanine, 6-thioguanine and 6-selenoguanine: ab initio HF/DZP and MP2/DZP comparative studies

Jerzy Leszczynski, J. Leszczynski, 1994 .

Tautomers of 6‐Thioguanine: Structures and Properties

J. Leszczynski, 1993 .

DFT study of the reaction proceeding in the cytidine deaminase

J. W. Mitchell, Hansong Cheng, J. Leszczynski, 2003 .

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.

Tautomerism of xanthine: The second-order MØller-Plesset study

Jerzy Leszczyński, J. Šponer, J. Leszczynski, 1995 .

Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study.

J. Leszczynski, T. Stepanenko, M. J. Nowak, 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Radiation Induced Molecular Phenomena in Nucleic Acids

Jerzy Leszczynski, Manoj K. Shukla, M. Shukla, 2008 .

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 .

Density functional theory study on molecular structure and vibrational IR spectra of isocytosine

Jerzy Leszczynski, J. Leszczynski, Józef S. Kwiatkowski, 1997 .

An ab initio quantum-mechanical study of tautomerism of purine, adenine and guanine

J. Leszczynski, J. S. Kwiatkowski, 1990 .

Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study

J. Leszczynski, 2002 .

Theoretical investigation of the molecular structure of the pi kappa DNA base pair.

J. Florián, J. Leszczynski, 1995, Journal of biomolecular structure & dynamics.

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 .

An ab initio post-Hartree–Fock study of vibrational infrared spectra of 5-azacytosine and cytosine*

J. Leszczynski, Y. Rubin, Y. Podolyan, 2001 .

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

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

Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids

Jerzy Leszczynski, G. Narahari Sastry, Tandabany C. Dinadayalane, 2006 .

Structure and properties of C3H3+ cations

M. Zerner, A. Cameron, J. Leszczynski, 1989 .

Theoretical Quantum-Mechanical Study on the Soot Formation Process

J. Leszczynski, 1995 .

The reaction C3H3+ + acetylene and the structural isomers of C5H5+

M. Zerner, J. Leszczynski, Ji-Kang Feng, 1989 .

Bound and continuum vibrational states of the bifluoride anion

J. Leszczynski, V. Špirko, M. Šindelka, 2003 .

The Reaction C3H+ 3 + C2H2 and the Structural Isomers of C5H+ 5.

M. Zerner, J. Leszczynski, Ji-Kang Feng, 1989 .

A Comprehensive Computational Study on OCH + -Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

J. Leszczynski, Y. Sheng, 2003 .

ACETALDEHYDE : HARMONIC FREQUENCIES, FORCE FIELD, AND INFRARED INTENSITIES

J. Leszczynski, L. Goodman, K. B. Wiberg, 1995 .

Theoretical and experimental study on small molecular ions. I. Ab Initio calculations on CSe, CSe+, and HCSe+ species

J. Leszczynski, D. Leszczyńska, B. Hale, 1991 .

The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1–8) clusters

J. Leszczynski, R. Góra, S. Roszak, 2004 .

Hydrides of alo- and borogallane(4), AlGaH4 and BGaH4

K. Lammertsma, J. Leszczynski, 1991 .

Theoretical Study of Rotational Isomerism in Ethyl Pseudohalides

J. Urban, J. Leszczynski, P. Babinec, 1998 .

Molecular structures and vibrational IR spectra of germanium chalcogenides (GeX and XGeY) species (X, Y = O, S, Se) by ab initio Hartree-Fock and post-Hartree-Fock study

J. Leszczynski, J. S. Kwiatkowski, 1993 .

Molecular structures and properties of phosphine selenide and selenophosphinous acid revealed by ab initio post-Hartree-Fock studies

J. Leszczynski, J. S. Kwiatkowski, 1993 .

Molecular structures and vibrational spectra of selenoformaldehyde and its thio- and oxo-analogs by ab initio post-Hartree—Fock study

J. Leszczynski, D. Leszczyńska, J. S. Kwiatkowski, 1992 .

Molecular structures of metal suboxides M2O (M = boron, aluminum, gallium): bent or linear?

J. Leszczynski, J. S. Kwiatkowski, 1992 .

Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters

Jerzy Leszczynski, Szczepan Roszak, Robert W. Góra, 2003 .

Acetaldehyde: Harmonic Frequencies, Force Field, and Infrared Intensities.

J. Leszczynski, L. Goodman, K. B. Wiberg, 1996 .

DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.

Jerzy Leszczynski, Jing Wang, Jiande Gu, 2006, Proceedings of the National Academy of Sciences of the United States of America.

Searches on the potential energy hypersurfaces of GeCH2, GeSiH2, and Ge2H2

David H. Magers, J. Leszczynski, A. Boone, 1998 .

Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors.

Jerzy Leszczynski, J. Jackman, Danuta Leszczynska, 2014, Nanoscale.

Computational Modeling of DNA and RNA Fragments

J. Šponer, M. Shukla, Jing Wang, 2012 .

Adsorption of dimethyl methylphosphonate and trimethyl phosphate on calcium oxide: an ab initio study

J. Leszczynski, A. Michálková, Y. Paukku, 2008 .

Theoretical Study of Cyclic Si5H5+ Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species?

P. Schleyer, A. Korkin, J. Leszczynski, 1995 .

Structures and Properties of GeH5+ Ions As Revealed by Post-Hartree-Fock Calculations

J. Leszczynski, E. Archibong, 1994 .

Toward an ionic mechanism of soot particle formation: Reactions between acetylene and tautomeric forms of the C3H3+ ions

M. Zerner, J. Leszczynski, F. Wiseman, 1988 .

Theoretical study of the ground‐state gas‐phase unimolecular decomposition channels of propynoic acid

R. L. Redington, M. Shukla, J. Leszczynski, 2004 .

The structures and properties of cis‐ and trans‐MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states*

Jerzy Leszczynski, Szczepan Roszak, Glake Hill, 2001 .

NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

Jerzy Leszczynski, Haralambos Sarimveis, Philip Doganis, 2020, Computational and structural biotechnology journal.

The structure and properties of H3+Arn (n=1–9) cations

Jerzy Leszczynski, Szczepan Roszak, J. Leszczynski, 2000 .

New phenomena revealed by quantum chemical studies – the shellvation of by H2 molecules

J. Leszczynski, P. Babinec, S. Roszak, 2000 .

Abinitio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion

H. Schaefer, P. Schleyer, J. Leszczynski, 1995 .

AN AB INITIO STUDY OF THE STRUCTURES AND PROPERTIES OF THE XH42+ AND XH62+(X = C, SI, GE) DICATIONS

J. Leszczynski, P. Babinec, 1999 .

THE POTENTIAL ENERGY SURFACE OF GUANINE IS NOT FLAT : AN AB INITIO STUDY WITH LARGE BASIS SETS AND HIGHER ORDER ELECTRON CORRELATION CONTRIBUTIONS

Jerzy Leszczynski, J. Leszczynski, 1998 .

Hydrides of Alo‐ and Borogallane(4), AlGaH4, and BGaH4.

K. Lammertsma, J. Leszczynski, 2010 .

Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6, and Ge2H6—experiment andtheory in harmony

J. Urban, P. Schreiner, J. Leszczynski, 1997 .

2,4-diselenouracil tautomers: structures, energies, and a comparison with uracil and 2,4-dithiouracil

J. Šponer, J. Leszczynski, 1996 .

Molecular Structures of 10-Valence Electron Species. 4. Potential Energy Surfaces and Properties of HSiX+ (X = O, S, Se)

J. Leszczynski, A. Nowek, 1996 .

Existence of Two Distinct Isomeric Forms of Me(OH)SiCH2. A Theoretical Confirmation

J. Leszczynski, R. Venkatraman, A. Nowek, 1996 .

Molecular geometries of disilane, silylgermane and digermane. Is there a discrepancy between experiment and theory?

H. Schaefer, P. Schreiner, J. Leszczynski, 1995 .

Methyl torsion in propene initiates ethylenic hydrogen wagging and twisting

J. Leszczynski, Tapanendu Kundu, L. Goodman, 1993 .

Ab initio predictions of the molecular structures and harmonic vibrational frequencies of Ga2O2 isomers

J. Leszczynski, E. Archibong, R. Sullivan, 1995 .

Molecular Structures of M2O (M: B, Al, Ga) Suboxides. Bent or Linear?

J. Leszczynski, J. Kwiatkowski, 1992 .

Diborane, dialane, and digallane: Accurate geometries and vibrational frequencies

David H. Magers, J. Leszczynski, R. B. Hood, 1994 .

Molecular Structures and Properties of Phosphine Selenide and Selenophosphinous Acid Revealed by ab initio Post‐Hartree‐Fock Studies.

J. Leszczynski, J. S. Kwiatkowski, 2010 .

Molecular structure and vibrational IR spectrum of ketene. Comparison of conventional ab initio post-Hartree—Fock and density functional theory calculations

J. Leszczynski, J. S. Kwiatkowski, 1995 .

Molecular structures and vibrational spectra of selenoketene and its thio- and oxo-analogs by second-order Møller—Plesset theory

J. Leszczynski, J. Kwiatkowski, 1993 .

Tautomerism of Uracil: The Final Chapter? Fourth-Order Electron Correlation Contributions to the Relative Energies of Tautomers

J. Leszczynski, 1992 .

Structure and Properties of C3H+ 3 Cations

M. Zerner, A. Cameron, J. Leszczynski, 1989 .

Ab initio post‐Hartree–Fock studies on molecular structure and vibrational IR spectrum of formaldehyde

J. Leszczynski, J. S. Kwiatkowski, 1992 .

Ab initio studies of methylenecarbene and isoelectronic species

David H. Magers, J. Leszczynski, Hallie K. Brody, 1995 .

Properties of the halogen-hydride interaction: an ab initio and "atoms in molecules" analysis.

J. Leszczynski, S. J. Grabowski, P. Lipkowski, 2006, The journal of physical chemistry. A.

Borane and alane mediated hydrogen release from silane and methylsilane

D. Majumdar, M. Nguyen, J. Leszczynski, 2015 .

UVA light-induced DNA cleavage by isomeric methylbenz[a]anthracenes.

Hongtao Yu, J. Leszczynski, H. Hwang, 2002, Chemical research in toxicology.

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.

Aconitum and Delphinium Diterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach

A A Toropov, D Leszczynska, J. Leszczynski, 2014, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.

Delving Charge-Transfer Excitations in Hybrid Organic–Inorganic Hetero Junction of Dye-Sensitized Solar Cell: Assessment of Excitonic Optical Properties Using the GW and Bethe–Salpeter Green’s Function Formalisms

P. N. Samanta, J. Leszczynski, 2021 .

Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface

J. Leszczynski, D. Riedel, H. Pinto, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

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.

Ab initio study of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents

J. Florián, S. Scheiner, J. Leszczynski, 1995 .

Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study

J. Leszczynski, K. Roy, S. Kar, 2022, SAR and QSAR in environmental research.

Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.

Jerzy Leszczynski, Natalja Fjodorova, Natalia Sizochenko, 2019, Ecotoxicology and environmental safety.

Open access in silico tools to predict the ADMET profiling of drug candidates

Jerzy Leszczynski, Supratik Kar, J. Leszczynski, 2020, Expert opinion on drug discovery.

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 .

Intermolecular interactions in solution: elucidating the influence of the solvent.

Jerzy Leszczynski, Szczepan Roszak, Wojciech Bartkowiak, 2004, The Journal of chemical physics.

An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols

Jerzy Leszczynski, Ming-Ju Huang, J. Leszczynski, 2001, J. Comput. Aided Mol. Des..

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.

Intramolecular Proton Transfer in Mono- and Dihydrated Tautomers of Guanine: An ab Initio Post Hartree−Fock Study

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

The electronic spectra and the H‐bonding pattern of the sulfur and selenium substituted guanines

Jing Wang, Jerzy Leszczynski, Jiande Gu, 2012, J. Comput. Chem..

Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters.

D. Xenides, J. Leszczynski, P. Karamanis, 2008, The Journal of chemical physics.

Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity.

J. Leszczynski, G. Paytakov, Sedat Karabulut, 2014, Journal of the science of food and agriculture.

Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties

D. Majumdar, J. Leszczynski, B. Pathak, 2009 .

Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.

Jerzy Leszczynski, Kunal Roy, Supratik Kar, 2017, Chemosphere.

Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: Hints from nano-QSAR studies

Jerzy Leszczynski, Tomasz Puzyn, Danuta Leszczynska, 2015, Nanotoxicology.

Adsorption of the Phosphate Groups on Silica Hydroxyls: An ab Initio Study

J. Leszczynski, V. Murashov, 1999 .

Interactions of nerve agents with model surfaces: Computational approach

J. Leszczynski, A. Michálková, A. Michalkova, 2010 .

Theoretical study of adsorption of tabun on calcium oxide clusters

D. Majumdar, J. Leszczynski, A. Michálková, 2007 .

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 .

Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra.

Jing Wang, J. Leszczynski, Jiande Gu, 2014, The journal of physical chemistry. B.

Electron interaction with a DNA duplex: dCpdC:dGpdG.

Jing Wang, J. Leszczynski, Jiande Gu, 2016, Physical chemistry chemical physics : PCCP.

Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene)

J. Leszczynski, S. Tulyani, A. Michálková, 2011, Journal of Molecular Modeling.

Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores.

Juganta K. Roy, J. Leszczynski, N. Hammer, 2020, The journal of physical chemistry. A.

Recent Advances in QSAR Studies

Mark T. D. Cronin, Jerzy Leszczynski, Tomasz Puzyn, 2010 .

Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach.

Jerzy Leszczynski, Supratik Kar, Shinjita Ghosh, 2018, Chemosphere.

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

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

Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine

R. Zubatyuk, J. Leszczynski, O. Shishkin, 2013, Structural Chemistry.

Partitioned energetics for propene internal rotation

J. Leszczynski, Tapanendu Kundu, L. Goodman, 1995 .

Probing the Active Conformers of Paraoxon Through Theoretical Conformational Studies

D. Majumdar, J. Leszczynski, Jason Ford-Green, 2008 .

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, J. Leszczynski, S. Roszak, 2007 .

Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

D. Majumdar, J. Leszczynski, A. Michálková, 2006 .

Conformational studies on parathion

D. Majumdar, J. Leszczynski, Jason Ford-Green, 2006 .

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

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

Vibrational Analysis of Isobutene and Isobutene-d8: A Hartree-Fock and Post Hartree-Fock Quantum Chemical Investigation

C. M. Pathak, M. Shukla, J. Leszczynski, 2002 .

Advances in In Silico Research on Nerve Agents

D. Majumdar, T. Dinadayalane, Jing Wang, 2014 .

Modelling interactions between Loop1 of Fasciculin2 (Fas2) and Torpedo californica acetylcholinesterase (TcAChE)

Jing Wang, J. Leszczynski, Jiande Gu, 2006 .

A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2

Jing Wang, J. Leszczynski, Jiande Gu, 2006, Journal of biomolecular structure & dynamics.

Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across

Jerzy Leszczynski, Tomasz Puzyn, Agnieszka Gajewicz, 2015, Nanotechnology.

TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach

Jerzy Leszczynski, M. K. Shukla, M. Shukla, 2004, J. Comput. Chem..

Nature of binding in the alkaline–earth clusters: Be3, Mg3, and Ca3

J. Leszczynski, S. Roszak, I. Kaplan, 2000 .

Comparative Theoretical Study on the Positional Preference for Functionalization of Two OH and SH Groups with (5,5) Armchair SWCNT

T. Dinadayalane, J. Leszczynski, 2013 .

A comprehensive test of computational approaches for evaluation of cyclodextrin complexes. Self-inclusion in monosubstituted β-cyclodextrins – a case study

J. Leszczynski, G. Dolgonos, O. Lukin, 2017 .

Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.

J. Šponer, P. Hobza, J. Leszczynski, 1997, Journal of biomolecular structure & dynamics.

Non-Linear Optical Properties of Matter

Jerzy Leszczynski, Manthos G. Papadopoulos, J. Leszczynski, 2006 .

Structures and Properties of Mixed DNA Bases Tetrads: Nonempirical ab Inito HF and DFT Studies

J. Leszczynski, Jiande Gu† and, 2000 .

Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?

J. Leszczynski, W. Sokalski, Edyta Dyguda-Kazimierowicz, 2008, The journal of physical chemistry. B.

Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces

D. Majumdar, J. Leszczynski, S. Roszak, 2007 .

Structure and properties of the low-lying electronic states of CeC2 and CeC2+

D. Majumdar, J. Leszczynski, S. Roszak, 2007 .

The influence of the molecular charge on potential energy curves for the proton transfer in electronic ground and excited states

J. Leszczynski, S. Roszak, M. Kowal, 2001 .

Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length

J. Leszczynski, Anahita Ayasoufi, F. Hagelberg, 2014 .

On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds.

J. Leszczynski, M. Papadopoulos, A. Avramopoulos, 2008, The Journal of chemical physics.

Correlations between bonding, size, and second hyperpolarizability (gamma) of small semiconductor clusters: ab initio study on Al(n)P(n) clusters with n=2, 3, 4, 6, and 9.

J. Leszczynski, P. Karamanis, 2008, The Journal of chemical physics.

In silico modeling of functionalized graphene oxide-metal cluster conjugates as Raman probe: Raman activity of pyridine

Deliang Chen, D. Majumdar, J. Leszczynski, 2017, Structural Chemistry.

The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal

J. Leszczynski, W. Bartkowiak, B. Skwara, 2004 .

First-order interaction energies and the basis set truncation effects

J. Leszczynski, A. J. Sadlej, A. Kaczmarek, 2006 .

Monomer basis-set truncation effects in calculations of interaction energies: A model study.

J. Leszczynski, A. J. Sadlej, A. Kaczmarek, 2004, The Journal of chemical physics.

Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available

Mark T. D. Cronin, Jerzy Leszczynski, Karolina Jagiello, 2017 .

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.

Jerzy Leszczynski, Kunal Roy, Supratik Kar, 2018, Methods in molecular biology.

Do Stone–Wales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes?

Jerzy Leszczynski, Danuta Leszczynska, Frank Hagelberg, 2011 .

Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20

M. Nguyen, J. Leszczynski, P. V. Nhat, 2014 .

Fundamental Properties of Graphene

J. Leszczynski, H. Pinto, 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 .

Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.

R. Parthasarathi, J. Leszczynski, V. Subramanian, 2007, Journal of Physical Chemistry A.

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

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

Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.

Jerzy Leszczynski, Emilio Benfenati, Giuseppina Gini, 2012, Anti-cancer agents in medicinal chemistry.

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

T. Dinadayalane, J. Leszczynski, A. Kaczmarek, 2007 .

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.

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Jerzy Leszczynski, Roman Zubatyuk, Justin S Smith, 2018, Science Advances.

Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

M. Shukla, E. Zakar, M. Dubey, 2010 .

Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

I. Zilberberg, J. Leszczynski, D. Leszczyńska, 2002 .

Relation between bond-length alternation and two-photon absorption of a push–pull conjugated molecules: a quantum-chemical study

Jerzy Leszczynski, Wojciech Bartkowiak, Robert Zaleśny, 2003 .

Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction

J. Leszczynski, S. Okovytyy, L. Sviatenko, 2020, Structural Chemistry.

Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes

Jing Wang, J. Leszczynski, Jiande Gu, 2014 .

Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations.

D. Majumdar, J. Leszczynski, S. Roszak, 2013, Journal of chemical theory and computation.

Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

D. Majumdar, J. Leszczynski, S. Roszak, 2012 .

Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates

D. Majumdar, J. Leszczynski, S. Roszak, 2011 .

Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

J. Leszczynski, R. Venkatraman, J. S. Kwiatkowski, 2000 .

New aspects of weak CH⋯π bonds: intermolecular interactions between alicyclic and aromatic rings in crystals of small compounds, peptides and proteins

Z. Ciunik, J. Leszczynski, Z. Latajka, 1998 .

Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine

J. Leszczynski, M. Klobukowski, M. Barysz, 2012, Structural Chemistry.

Chapter 3 – Computational Approaches to the Studies of the Interactions of Nucleic Acid Bases

J. Šponer, P. Hobza, J. Leszczynski, 1999 .

C1-C2 bond cleavage in vinylidenecyclopropanes: Theoretical Density functional theory study

M. Anpo, J. Leszczynski, N. U. Zhanpeisov, 2004 .

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

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

Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies.

J. Watts, J. Leszczynski, P. Ray, 2010, The journal of physical chemistry. A.

Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study

J. Leszczynski, P. Dziekonski, A. Olszowski, 2005, Journal of molecular modeling.

Environmentally Induced H-Bond Transformation as a Source of Anil–Type Molecule Specific Solvatochromy

J. Leszczynski, W. Sokalski, A. Olszowski, 2005 .

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.

Use of quantitative structure-enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin-2-one compounds.

J. Leszczynski, K. Kulig, B. Rasulev, 2012, Chirality.

Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system.

J. Leszczynski, J. Saloni, Mirosław Miller, 2006, Journal of Physical Chemistry A.

The dimerization of SnCl2(g): mass spectrometric and theoretical studies.

J. Leszczynski, J. Saloni, K. Hilpert, 2005, Journal of Physical Chemistry A.

Influence of the environment on kinetics and electronic structure of asymmetric azobenzene derivatives — experiment and quantum-chemical calculations

K. Matczyszyn, J. Leszczynski, W. Bartkowiak, 2001 .

Metal halide perovskites for photocatalysis applications

K. Gasem, M. Fan, S. Yue, 2021, Journal of Materials Chemistry A.

Cyclic-AlO2 revisited

Jerzy Leszczynski, Richard H. Sullivan, J. Leszczynski, 1998 .

Single site Fe on the (110) surface of γ-Al2O3: insights from a DFT study including the periodic boundary approach.

Jing Wang, J. Leszczynski, Jiande Gu, 2021, Physical chemistry chemical physics : PCCP.

Single Fe Site on the Surface of γ-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach

Jing Wang, J. Leszczynski, Jiande Gu, 2020 .

Theoretical study of the decomposition of formamide in the presence of water molecules.

M. Nguyen, T. Orlando, J. Leszczynski, 2013, The journal of physical chemistry. A.

Theoretical study of formamide decomposition pathways.

M. Nguyen, T. Orlando, H. Abbott, 2011, The journal of physical chemistry. A.

Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic molecules

M. Pecul, J. Leszczynski, J. Sadlej, 2000 .

Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study.

J. Leszczynski, J. Rak, M. Kobyłecka, 2009, The Journal of chemical physics.

Density functional theory study of interactions of cyclotrimethylene trinitramine (RDX) and triacetone triperoxide (TATP) with metal–organic framework (IRMOF-1(Be))

J. Leszczynski, F. Hill, A. M. Scott, 2012, Structural Chemistry.

Adsorption of RDX and TATP on IRMOF-1: an ab initio study

J. Leszczynski, A. Michálková, T. Petrova, 2010 .

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.

Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations

J. Šponer, N. Špačková, P. Hobza, 2000, Journal of biomolecular structure & dynamics.

Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.

M. Shukla, M. Dubey, J. Leszczynski, 2008, ACS nano.

Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions

J. Leszczynski, W. Sokalski, Edyta Dyguda-Kazimierowicz, 2007, Journal of molecular modeling.

Can H…σ, π…H+…σ and σ…H+…σ interactions be classified as H-bonded?

J. Leszczynski, W. Sokalski, S. J. Grabowski, 2006 .

H⋯σ interactions – an ab initio and `atoms in molecules' study

J. Leszczynski, S. Roszak, S. J. Grabowski, 2004 .

QSAR modeling of acute toxicity by balance of correlations.

Jerzy Leszczynski, Andrey A Toropov, J. Leszczynski, 2008, Bioorganic & medicinal chemistry.

Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium-N-Phenolate Betaine Dye. A Quantum Chemical Study

J. Leszczynski, R. Zaleśny, W. Bartkowiak, 2002 .

Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes

T. Dinadayalane, J. Leszczynski, 2007 .

Tautomeric equilibria in 8-oxopurines: Implications for mutagenicity

Jerzy Leszczynski, Divi Venkateswarlu, J. Leszczynski, 1998, J. Comput. Aided Mol. Des..

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2015 .

Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling

J C Madden, M T D Cronin, S J Enoch, 2013, SAR and QSAR in environmental research.

Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

Jerzy Leszczynski, Andrey A. Toropov, Danuta Leszczynska, 2007 .

Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye

J. Leszczynski, W. Bartkowiak, W. Niewodniczański, 2005, Journal of molecular modeling.

Theoretical study of the two-photon absorption in photochromic fulgides

J. Leszczynski, R. Zaleśny, W. Bartkowiak, 2003 .

Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs: An Energetic Perspective

Jerzy Leszczynski, Jan Florián, J. Florián, 1996 .

Theoretical studies on the structure and electronic properties of cubic gold nanoclusters

D. Majumdar, J. Leszczynski, S. Roszak, 2012 .

Ab initio study on dialane(6) and digallane(6)

K. Lammertsma, J. Leszczynski, 1990 .

On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models

Kunal Roy, Supratik Kar, Jerzy Leszczynski, 2019, Computational Nanotoxicology.

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli.

Jerzy Leszczynski, Emilio Benfenati, Giuseppina Gini, 2012, Chemosphere.

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 .

Hydrogen Release from Ammonia Alane-Based Materials: Formation of Cyclotrialazane and Alazine

D. Majumdar, M. Nguyen, J. Leszczynski, 2015 .

Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane.

M. Nguyen, J. Leszczynski, V. S. Nguyen, 2011, Physical chemistry chemical physics : PCCP.

Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

Benny G. Johnson, J. Florián, J. Leszczynski, 1997 .

Molecular structure and vibrational spectra of dithionite ion by ab initio calculations

M. Zerner, J. Leszczynski, 1989 .

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 .

Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) Metal Cations

J. Šponer, P. Hobza, J. Leszczynski, 1998 .

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.

The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study

Jerzy Leszczynski, Jaroslav V. Burda, J. Šponer, 2001 .

Cation—π and Amino-Acceptor Interactions Between Hydrated Metal Cations and DNA Bases. A Quantum-Chemical View

J. Šponer, J. Šponer, J. Leszczynski, 2000, Journal of biomolecular structure & dynamics.

Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions.

Truong Ba Tai, D. Majumdar, M. Nguyen, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Implicit electrostatic solvent model with continuous dielectric permittivity function.

J. Leszczynski, F. Grigoriev, E. Nikitina, 2010, The journal of physical chemistry. B.

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.

Unveiling the critical role of p-d hybridization interaction in M13−nGan clusters on CO2 adsorption

E. Eddings, A. Russell, M. Fan, 2020 .

Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb 2 to Nb 20

D. Majumdar, M. Nguyen, J. Leszczynski, 2017 .

Modeling radical edge-site reactions of biochar in CO 2 /water solution under ultrasonic treatment

Wei-yin Chen, J. Leszczynski, D. Leszczyńska, 2017 .

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.

How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach.

Jerzy Leszczynski, Tomasz Puzyn, Karolina Jagiello, 2018, Nanoscale.

CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

Jerzy Leszczynski, Emilio Benfenati, Giuseppina Gini, 2012 .

Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors

Jerzy Leszczynski, Kunal Roy, Supratik Kar, 2018, Molecular informatics.

QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

Jerzy Leszczynski, Emilio Benfenati, Giuseppina Gini, 2012, Structural Chemistry.

Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree−Fock Study of the Energetics and Proton Affinities

J. Leszczynski, A. L. Gorb, Y. Podolyan, 2000 .

Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate: Optical Spectroscopy and Quantum Mechanical Calculations

J. Leszczynski, F. Piuzzi, M. Mons, 2004 .

DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

T. Dinadayalane, S. Saha, J. Leszczynski, 2013 .

Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb]

Jerzy Leszczynski, Ilya Yanov, J. Leszczynski, 2005 .

Guanine: Structures, Properties and Interactions- From the Isolated Ground State to Excited States in Polar Solvent

M. Shukla, J. Leszczynski, 2006 .

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

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

Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles

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

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 .

Reverse Watson-Crick Isocytosine-Cytosine and Guanine-Cytosine Base Pairs Stabilized by the Formation of the Minor Tautomers of Bases. An ab Initio Study in the Gas Phase and in a Water Cluster

J. Šponer, J. Leszczynski, N. U. Zhanpeisov, 1998 .

Structure and hydrogen bonding in polyhydrated complexes of guanine

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

Network visualization system for computational chemistry

Jerzy Leszczynski, Mikhail Kozhin, Ilya Yanov, 2003, J. Comput. Chem..

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.

J. Leszczynski, C. Pouchan, P. Karamanis, 2008, The journal of physical chemistry. A.

The evolution of bonding and thermodynamic properties of boron-doped small carbon clusters: an ab initio study.

D. Majumdar, J. Leszczynski, J. Saloni, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Calibration and applications of the ΔMP2 method for calculating core electron binding energies.

J. Leszczynski, M. Klobukowski, M. Barysz, 2011, Physical chemistry chemical physics : PCCP.

Electronic Transitions of Thiouracils in the Gas Phase and in Solutions: Time-Dependent Density Functional Theory (TD-DFT) Study

M. Shukla, J. Leszczynski, 2004 .

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 .

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

J. Leszczynski, T. C. Dinadayalane, T. C. Dinadayalane, 2009 .

Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies.

Jerzy Leszczynski, K. Lyssenko, J. Leszczynski, 2005, The Journal of chemical physics.

CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology

Jerzy Leszczynski, Lang Tran, Tomasz Puzyn, 2017, Nanotoxicology.

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.

Geometric, Magnetic, and Adsorption Properties of Cross-Linking Carbon Nanotubes: A Computational Study

Jerzy Leszczynski, Anahita Ayasoufi, Frank Hagelberg, 2013 .

Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

T. Dinadayalane, S. Saha, J. Leszczynski, 2012 .

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

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

Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.

J. Leszczynski, A. Gerega, M. J. Nowak, 2007, The journal of physical chemistry. A.

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..

A techno-economic analysis of solar catalytic chemical looping biomass refinery for sustainable production of high purity hydrogen

M. Fan, Wei-yin Chen, J. Leszczynski, 2021 .

Thio- versus oxo-derivatives of DNA bases: theoretical study on possible mutagenic effect of sulfur atom

J. Leszczynski, A. Furmanchuk, 2008 .

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.

Influence of the central metal ion on nonlinear optical and two-photon absorption properties of push-pull transition metal porphyrins.

J. Leszczynski, P. Ray, P. Bonifassi, 2008, The journal of physical chemistry. A.

Acetone n-radical cation conformational preference and torsional barrier

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

Nanomaterials – the Next Great Challenge for Qsar Modelers

Jerzy Leszczynski, Danuta Leszczynska, Agnieszka Gajewicz, 2009, Recent Advances in QSAR Studies.

CORAL: Quantitative structure–activity relationship models for estimating toxicity of organic compounds in rats

Giuseppina C. Gini, Jerzy Leszczynski, Emilio Benfenati, 2011, J. Comput. Chem..

Cd 2 + , and Hg 2 + ) : Nonempirical ab Initio Calculations on Structures , Energies , and Nonadditivity of the Interaction

J. Šponer, P. Hobza, J. Leszczynski, 1997 .

Physical nature of catalytic effects of Si→Al substitutions in ZMS-5 zeolite for propylene protonation reaction

J. Leszczynski, W. Sokalski, P. Dziekonski, 2002 .

Physical nature of environmental effects on intermolecular proton transfer in (O2NOH⋯NH3)(H2O)n and (ClH⋯NH3)(H2O)n (n=1–3) complexes

J. Leszczynski, W. Sokalski, P. Dziekonski, 2001 .

Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study.

P Hobza, J. Šponer, H. Gabb, 1997, Biophysical journal.

Non-linear optical properties of matter : from molecules to condensed phases

Jerzy Leszczynski, Manthos G. Papadopoulos, J. Leszczynski, 2006 .

Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing

L. Pettersson, J. Leszczynski, A. Pelmenschikov, 2001 .

Computational study on C−H…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

T. Dinadayalane, J. Leszczynski, G. Paytakov, 2013, Journal of Molecular Modeling.

Intriguing relations of interaction energy components in stacked nucleic acids.

J. Leszczynski, W. Sokalski, K. Langner, 2007, The Journal of chemical physics.

Study of electronic spectra of free‐base porphin and Mg‐porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods

Jerzy Leszczynski, Jaroslav V. Burda, Josef Seda, 2005, J. Comput. Chem..

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 .

C–H⋯π interactions involving acetylene: an ab initio MO study

G. Subramanian, J. Leszczynski, E. Jemmis, 2000 .

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

J. Leszczynski, S. Kar, G. Hill, 2020, Journal of biomolecular structure & dynamics.

Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect

Jerzy Leszczynski, Peter Politzer, Jane S. Murray, 2010 .

Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.

M. Feliks, Jing Wang, J. Leszczynski, 2007, The journal of physical chemistry. B.

Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model

J. Leszczynski, R. Zaleśny, P. Toman, 2007 .

Quantum Chemical Calculations of the First- and Second-Order Hyperpolarizabilities of Molecules in Solutions

J. Leszczynski, R. Zaleśny, W. Bartkowiak, 2001 .

Chapter 10:Nano-QSAR: Advances and Challenges

Danuta Leszczynska, Agnieszka Gajewicz, Tomasz Puzyn, 2012 .

Binding in clusters with closed-subshell atoms (alkaline-earth elements)

J. Leszczynski, S. Roszak, I. Kaplan, 2001 .

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 .

An ab Initio Post-Hartree-Fock Comparative Study of 5-Azacytosine and Cytosine and Their Dimers with Guanine

J. Leszczynski, Y. Podolyan, Andrew Rubin, 2000 .

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.

QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach.

Jerzy Leszczynski, Supratik Kar, J. Leszczynski, 2018, Environment international.

The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.

Jerzy Leszczynski, Danuta Leszczynska, Pablo R Duchowicz, 2015, Combinatorial chemistry & high throughput screening.

QSAR model as a random event: A case of rat toxicity.

Jerzy Leszczynski, Emilio Benfenati, Danuta Leszczynska, 2015, Bioorganic & medicinal chemistry.

Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.

Jerzy Leszczynski, Danuta Leszczynska, Bakhtiyor Rasulev, 2013, Organic & biomolecular chemistry.

CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants

E Benfenati, G Gini, A P Toropova, 2013, Molecular informatics.

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

Giuseppina C. Gini, Jerzy Leszczynski, Emilio Benfenati, 2012, J. Comput. Chem..

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.

SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations

Jerzy Leszczynski, Emilio Benfenati, Andrey A. Toropov, 2009, J. Comput. Chem..

Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2

J. Leszczynski, S. Okovytyy, Iryna Borysenko, 2022, Structural Chemistry.

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.

DFT Investigation of the Interaction of Gold Nanoclusters with Nucleic Acid Base Guanine and the Watson−Crick Guanine-Cytosine Base Pair

M. Shukla, E. Zakar, M. Dubey, 2009 .

Ab Initio HF and density functional theory studies of C 60 @Si 60

J. Leszczynski, E. Jemmis, Eiji Ozsawac, 1998 .

Theoretical probation of FClCO⋯Cl2 molecular complex: Post Hartree-Fock studies on molecular structures, stabilities and vibrational harmonic frequencies

J. Leszczynski, A. Nowek, S. Reddy, 1994 .

POST-HARTREE-FOCK AND DFT LEVEL STUDIES ON THE CL2CO... CL2 COMPLEX : ACCURATE MOLECULAR PARAMETERS, HARMONIC VIBRATIONAL FREQUENCIES, AND INTERACTION ENERGIES

J. Leszczynski, A. Nowek, 1996 .

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations

Pavel Hobza, Jerzy Leszczynski, Jirí Sponer, 1996, J. Comput. Chem..

An ab initio study on HXC(double bond)O …︁ HY molecular complexes (X, Y = F, Cl)

J. Leszczynski, A. Nowek, 1996 .

Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF

J. Leszczynski, A. Nowek, 1995 .

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.

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces.

Juganta K. Roy, E. S. Vasquez, J. Leszczynski, 2019, Physical chemistry chemical physics : PCCP.

Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log KOC) for polyhalogenated POPs

Jerzy Leszczynski, Tomasz Puzyn, Maciej Haranczyk, 2014, Structural Chemistry.

Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?

Jerzy Leszczynski, Tomasz Puzyn, Manthos G. Papadopoulos, 2017, Structural Chemistry.

Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.

J. Leszczynski, J. Soloducho, S. Roszak, 2006, The journal of physical chemistry. A.

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 .

Strong dihydrogen bonds ab initio and atoms in molecules study

J. Leszczynski, S. J. Grabowski, T. L. Robinson, 2004 .

Effect of conjugation path length on quadratic nonlinear optical properties of monomer and aggregates of zwitterionic merocyanine dyes.

J. Leszczynski, P. Ray, P. Bonifassi, 2006, The journal of physical chemistry. A.

Nonlinear optical properties of highly conjugated push-pull porphyrin aggregates : Role of intermolecular interaction

Jerzy Leszczynski, Paresh Chandra Ray, J. Leszczynski, 2006 .

Initio Studies of Anatase TiO 2 ( 101 ) Surface-supported Au 8 Clusters

T. Puzyn, J. Leszczynski, A. Gajewicz, 2015 .

The structure, stability, H-bonding pattern, and electrostatic potential of adenine tetrads

J. Leszczynski, J. Gu, 2001 .

Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII)

J. Leszczynski, D. Leszczyńska, A. Toropova, 2020 .

How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.

J. Leszczynski, W. Sokalski, S. J. Grabowski, 2005, The journal of physical chemistry. A.

Nature of X-H+δ···-δH-Y Dihydrogen Bonds and X-H···σ Interactions

J. Leszczynski, S. J. Grabowski, A. Sokalski, 2004 .

Studies of molecular hyperpolarizabilities (β,γ) for 4-nitroaniline (PNA). The application of quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MC) and sum-over-orbitals (SOO) methods

J. Leszczynski, W. Bartkowiak, K. Strasburger, 2001 .

From formamide to adenine: a self-catalytic mechanism for an abiotic approach.

M. Nguyen, Jing Wang, J. Leszczynski, 2013, The journal of physical chemistry. B.

Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.

K. Réblová, J. Šponer, J. Šponer, 2007, The journal of physical chemistry. B.

Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations.

J. Šponer, J. Šponer, J. Leszczynski, 2005, The journal of physical chemistry. B.

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.

Visualization of the Differential Transition State Stabilization within the Active Site Environment

J. Leszczynski, W. Sokalski, P. Kȩdzierski, 2004 .

Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.

Jerzy Leszczynski, Supratik Kar, Magdalena A. Mozolewska, 2017, Nanoscale.

Electronic structure, absorption spectra, and hyperpolarisabilities of some novel push–pull zinc porphyrins. A DFT/TDDFT study

J. Leszczynski, M. Liao, Ming-Ju Huang, 2008 .

Effect of central metal ions on first hyperpolarizability of unsymmetrical metal porphyrins

J. Leszczynski, P. Ray, P. Bonifassi, 2006 .

In Silico Tools and Software to Predict ADMET of New Drug Candidates.

J. Leszczynski, K. Roy, S. Kar, 2022, Methods in molecular biology.

Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: A theoretical study

Jerzy Leszczynski, Tandabany C. Dinadayalane, T. Dinadayalane, 2007 .

Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna

Jerzy Leszczynski, Danuta Leszczynska, Andrey A Toropov, 2016, Environmental toxicology and chemistry.

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

P. N. Samanta, D. Majumdar, J. Leszczynski, 2023, J. Chem. Inf. Model..

Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies

A. Mirchi, Jing Wang, J. Leszczynski, 2018, Chemical Physics Letters.

Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes

Jerzy Leszczynski, Szczepan Roszak, Glake Hill, 2010 .

Electron detachment of the hydrogen-bonded amino acid side-chain guanine complexes

Jing Wang, J. Leszczynski, J. Gu, 2007 .

Pyrrole-2-carboxylic Acid and Its Dimers: Molecular Structures and Vibrational Spectrum

J. Leszczynski, S. J. Grabowski, A. Dubis, 2002 .

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.

Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers

S. Tretiak, J. Leszczynski, S. Kilina, 2012 .

Predicting water solubility of congeners: chloronaphthalenes--a case study.

Jerzy Leszczynski, Tomasz Puzyn, Yana Kholod, 2009, Journal of hazardous materials.

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.

Structures and Properties of the Planar G·C·G·C Tetrads: Ab Initio HF and DFT Studies

J. Leszczynski, J. Gu, 2000 .

Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.

Supratik Kar, P. N. Samanta, Pabitra Narayan Samanta, 2019, Current pharmaceutical design.

Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study.

M. Nguyen, J. Leszczynski, V. S. Nguyen, 2011, Dalton transactions.

Theoretical investigations on small closed-shell siliconN clusters

J. Leszczynski, V. Murashov, F. Hagelberg, 1998 .

4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model.

D. Majumdar, M. Nguyen, J. Leszczynski, 2017, Physical chemistry chemical physics : PCCP.

Temperature-dependent thermodynamic contributions to the relative tautomeric stabilities of nucleic acid bases

J. Leszczynski, J. S. Kwiatkowski, 1993 .

Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity

Jerzy Leszczynski, Andrey A. Toropov, Bakhtiyor Rasulev, 2008 .

Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions.

J. Leszczynski, A. Toropova, A. Toropov, 2021, Environmental toxicology and pharmacology.

Electronic structure of Cr3On+ and Fe3On+ clusters in coordination compounds

J. Leszczynski, W. Wojciechowski, 1976 .

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 .

RADIATION INDUCED MOLECULAR PHENOMENA IN NUCLEIC ACIDS: A BRIEF INTRODUCTION

M. Shukla, J. Leszczynski, 2008 .

Nonplanar DNA base pairs.

J. Šponer, J. Florián, P. Hobza, 1996, Journal of biomolecular structure & dynamics.

The effect of the amphoteric properties of amino acids in the zwitterionic form on the structure of iodine complex compounds in aqueous solutions

G. M. Zhidomirov, J. Leszczynski, A. Ilin, 2013 .

Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions

G. M. Zhidomirov, J. Leszczynski, A. Ilin, 2016 .

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..

Is a π···H+···π Complex Hydrogen Bonded?

J. Leszczynski, S. J. Grabowski, A. Sokalski, 2004 .

A DFT STUDY OF THE WATER-ASSISTED INTRAMOLECULAR PROTON TRANSFER IN THE TAUTOMERS OF ADENINE

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 1999 .

The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

Jerzy Leszczynski, Supratik Kar, Agnieszka Gajewicz-Skretna, 2021, Journal of Cheminformatics.

Ab Initio Studies of the Microsolvation of Ions

J. Leszczynski, S. Roszak, 2003 .

The Molecular Structures, Energetics, and Nature of Interactions in Arn-N2H+(n= 1-12) Complexes

J. Leszczynski, Y. Sheng, R. Góra, 2002 .

Shellvation of the ammonium cation by molecular hydrogen: a theoretical study

J. Urban, J. Leszczynski, S. Roszak, 2001 .

Theoretical analysis of low-lying vibrational modes of free canonical 2-deoxyribonucleosides

Jerzy Leszczynski, Dmytro M. Hovorun, Oleg V. Shishkin, 2000 .

Group 14 analogs of the cyclopropenium ion: do they favor classical aromatic structures?

P. Schleyer, G. N. Srinivas, A. Korkin, 1995 .

Density functional theory based studies on the nature of Raman and resonance Raman scattering of nerve agent bound to gold and oxide-supported gold clusters: a plausible way of detection.

D. Majumdar, J. Leszczynski, S. Roszak, 2010, The journal of physical chemistry. A.

Optimal descriptors as a tool to predict the thermal decomposition of polymers

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2014, Journal of Mathematical Chemistry.

SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model

J. Leszczynski, D. Leszczyńska, A. Toropova, 2020, Journal of biomolecular structure & dynamics.

Serpentinization-Associated Mineral Catalysis of the Protometabolic Formose System

Jing Wang, J. Leszczynski, C. Menor‐Salván, 2023, Life.

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.

Energies, and Nonadditivity of the Interaction

P. Hobza, J. Leszczynski, J. Burda, 1997 .

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.

Prebiotic chemistry themed issue

R. Hazen, J. Leszczynski, Nita Sahai, 2012 .

Car-parrinello molecular dynamics simulations of tensile tests on Si〈001〉 nanowires

O. Isayev, T. Dinadayalane, J. Leszczynski, 2011 .

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.

A new hybrid (experimental–theoretical) quantitative method for detection of relative anomer concentrations in water

J. Leszczynski, Sedat Karabulut, Devran Uysal, 2016, Structural Chemistry.

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.

Reply to the comment on "Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models" by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H.

T. Puzyn, J. Leszczynski, A. Gajewicz, 2018, Nanoscale.

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

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

Thermodynamic properties of germanium/carbon microclusters.

D. Majumdar, J. Leszczynski, S. Roszak, 2005, The Journal of chemical physics.

Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

Jerzy Leszczynski, Andrey A. Toropov, Danuta Leszczynska, 2011 .

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

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

Synthesis and Characterization of Novel Thienothiadiazole-Based D−π–A−π–D Fluorophores as Potential NIR Imaging Agents

Juganta K. Roy, J. Leszczynski, N. Hammer, 2023, ACS omega.

Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes

Jerzy Leszczynski, Andrey A. Toropov, Danuta Leszczynska, 2007 .

Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future

Supratik Kar, Shinjita Ghosh, Jerzy Leszczynski, 2019, Computational Nanotoxicology.

Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

J. Leszczynski, D. Leszczyńska, A. Toropova, 2023, Nanomaterials.

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.

Z. Futera, J. Leszczynski, M. Mitoraj, 2011, Journal of Physical Chemistry A.

Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species.

J. Leszczynski, S. Kar, 2020, The Science of the total environment.

CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.

G. Gini, E. Benfenati, J. Leszczynski, 2012, Current drug safety.

Computational Chemistry: Reviews Of Current Trends (Computational Chemistry: Reviews of Current Trends)

J. Leszczynski, 2005 .

Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study

J. Leszczynski, A. Nowek, K. Brudnik, 2007 .

A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures

Jerzy Leszczynski, Manoj K. Shukla, M. Shukla, 2006 .

Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions.

J. Leszczynski, M. Barysz, Ł. Mentel, 2009, The Journal of chemical physics.

Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies

Jerzy Leszczynski, Malakhat A. Turabekova, Bakhtiyor F. Rasulev, 2008, Comput. Biol. Chem..

Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.

T. Dinadayalane, J. Leszczynski, Dmitriy I. Afanasiev, 2008, The journal of physical chemistry. A.

Entropy versus aromaticity in the conformational dynamics of aromatic rings

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

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

P. S. Mdluli, J. Leszczynski, N. Revaprasadu, 2009 .

Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands.

J. Leszczynski, O. M. Primera-Pedrozo, Z. Arslan, 2012, Nanoscale.

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.

Another look at structure of gold clusters Au n from perspective of phenomenological shell model

M. Nguyen, J. Leszczynski, P. V. Nhat, 2017 .

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

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

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

Jerzy Leszczynski, Jiande Gu, Henry F. Schaefer, 2008 .

Theoretical Study of Binding of Hydrated Zn(II) and Mg(II) Cations to 5‘-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA

N. Špačková, J. Šponer, J. Šponer, 2003 .

Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling

Syed A. Ali, O. Isayev, V. Bond, 2012, Journal of Molecular Modeling.

Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.

D. Majumdar, J. Leszczynski, S. Roszak, 2008, The journal of physical chemistry. A.

The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds

E. Benfenati, J. Leszczynski, D. Leszczyńska, 2023, Journal of Molecular Modeling.

COMPUTATIONAL CHEMISTRY: Reviews of Current Trends

J. Leszczynski, 2006 .

Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA

Jerzy Leszczynski, Jing Wang, Jing Wang, 2011 .

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 .

Specific Solvation Effects on Structures and Properties of Isocytosine−Cytosine Complexes: A Theoretical ab Initio Study

J. Leszczynski, N. U. Zhanpeisov, 1998 .

Comment on “Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases”

P. Hobza, J. Leszczynski, and Jiří Šponer, 1997 .

Molecular and Electrostatic Properties of the N-methylated Nucleic Acid Bases by Density Functional Theory

Jerzy Leszczynski, Bogdan Lesyng, Paweł Grochowski, 1996 .

Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC

M. Orozco, B. Sumpter, J. Wells, 2006 .

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]’

H. Schaefer, Jing Wang, J. Leszczynski, 2009 .

Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga).

H. Schaefer, K. Lammertsma, T. Hamilton, 2003, Journal of the American Chemical Society.

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

The interactions of square platinum(II) complexes with guanine and adenine: a quantum-chemical ab initio study of metalated tautomeric forms

J. Leszczynski, J. Šponer, J. Leszczynski, 2000, JBIC Journal of Biological Inorganic Chemistry.

Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study

M. Shukla, E. Zakar, M. Dubey, 2010 .

The contribution of ring conformational flexibility to the relative stability of isomeric cyclohexadienes

J. Leszczynski, O. Shishkin, 1999 .

Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies

J. Leszczynski, O. Lukin, 2002 .

Hydration of DNA Bases and Compounds Containing Small Rings—A Model for Interactions of the Ricin Toxin A-Chain. A Theoretical Ab Initio Study

J. Leszczynski, N. U. Zhanpeisov, 2001 .

Hydration process as an activation of trans‐ and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters

Jerzy Leszczynski, Jaroslav V. Burda, Michal Zeizinger, 2005, J. Comput. Chem..

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

Jerzy Leszczynski, Emilio Benfenati, Andrey A. Toropov, 2010 .

Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach

A. Mirchi, J. Leszczynski, N. Sizochenko, 2018, Structural Chemistry.

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 .

Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding

Md. Alamgir Hossain, A. Mirchi, J. Leszczynski, 2017, Scientific Reports.

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.

T. Puzyn, J. Leszczynski, H. Hwang, 2011, Nature nanotechnology.

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.

In Vitro and In Silico Study of Cytotoxicity of Metal Oxide Nanoparticles towards Escherichia coli

J. Leszczynski, D. Leszczyńska, S. Kar, 2019, Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition.

How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach.

T. Puzyn, J. Leszczynski, B. Rasulev, 2018, Nanoscale.

Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models.

Jerzy Leszczynski, Tomasz Puzyn, Natalia Sizochenko, 2016, Nanoscale.

Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models

Jerzy Leszczynski, Natalia Sizochenko, Agnieszka Gajewicz, 2015 .

From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.

T. Puzyn, J. Leszczynski, A. Gajewicz, 2014, Nanoscale.

Comprehension of drug toxicity: Software and databases

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2014, Comput. Biol. Medicine.

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

G. Gini, E. Benfenati, J. Leszczynski, 2013, Biochemical and biophysical research communications.

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

Jerzy Leszczynski, Andrey A. Toropov, Danuta Leszczynska, 2007, Comput. Biol. Chem..

SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.

Jerzy Leszczynski, Emilio Benfenati, Giuseppina Gini, 2011, Anti-cancer agents in medicinal chemistry.

Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal−Organic Framework IRMOF-1

James P. Lewis, Khorgolkhuu Odbadrakh, D. Nicholson, 2010 .

Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.

Jing Wang, J. Leszczynski, J. Gu, 2008, The journal of physical chemistry. B.

Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity.

D. Majumdar, J. Leszczynski, S. Roszak, 2006, The journal of physical chemistry. B.

Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.

Jerzy Leszczynski, Jing Wang, Jiande Gu, 2006, The journal of physical chemistry. B.

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

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

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Justin S. Smith, O. Isayev, R. Zubatyuk, 2018, Science Advances.

A Theoretical Investigation of Excited-State Properties of the Adenine-Uracil Base Pair

Jerzy Leszczynski, Manoj K. Shukla, M. Shukla, 2002 .

On the intermolecular vibrational modes of the guanine⋯cytosine, adenine⋯thymine and formamide⋯formamide H-bonded dimers

Benny G. Johnson, J. Florián, J. Leszczynski, 1995 .

Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

Jerzy Leszczynski, Paulina M. Dominiak, Robert W. Góra, 2010, The journal of physical chemistry. B.

A density functional theory study of vibrational coupling between ribose and base rings of nucleic acids with ribosyl guanosine as a model system

Jerzy Leszczynski, Oleg V. Shishkin, D. M. Hovorun, 2000 .

Investigating the Effects of Donors and Alkyne Spacer on the Properties of Donor-Acceptor-Donor Xanthene-Based Dyes

Jing Wang, J. Leszczynski, Colleen N. Scott, 2023, Molecules.

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.

Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study.

Juganta K. Roy, J. Leszczynski, H. Pinto, 2021, Journal of molecular graphics & modelling.

Attractive halogen–halogen interactions: F3CCl⋯FH and F3CCl⋯FCH3 dimers

J. Leszczynski, A. J. Sadlej, W. Sokalski, 2006 .

Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).

J. Leszczynski, M. Palusiak, S. J. Grabowski, 2006, The journal of physical chemistry. B.

The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study.

J. Leszczynski, W. Sokalski, S. J. Grabowski, 2006, The journal of physical chemistry. A.

Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study.

Jerzy Leszczynski, J. Leszczynski, R. Góra, 2005, The journal of physical chemistry. A.

Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2016 .

Proton bound open shell systems – theoretical studies on O2H+(O2)n (n = 1–6) complexes

D. Majumdar, J. Leszczynski, R. Góra, 2006 .

An active site model and the catalytic activity mechanism of the new fullerene-based catalyst : (η2-C60)Pd(PPh3)2

E. Sulman, J. Leszczynski, I. Yanov, 1999 .

Modeling of the molecular structure and catalytic activity of the new fullerene‐based catalyst (η2‐c60)pd(PPh3)2: An application in the reaction of selective hydrogenation of acetylenic alcohols

E. Sulman, V. Matveeva, J. Leszczynski, 2004 .

Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment

J. Šponer, J. Leszczynski, J. Burda, 2006 .

The quest for a planar and pyramidal carbon atom Part 4: An unsuccessful search for pyramidal carbon atoms in hypothetical unsaturated conjugated paddlane

J. Leszczynski, K. Nowinski, H. Dodziuk, 1997 .

Possibility of the Existence of Non-Carbon Fullerenes: Ab Initio HF and DFT/B3LYP Studies of the IV Main Group Fullerene-Like Species

J. Leszczynski, I. Yanov, 1999 .

Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers.

D. Majumdar, J. Leszczynski, S. Roszak, 2017, Physical chemistry chemical physics : PCCP.

Role of the multipolar electrostatic interaction energy components in strong and weak cation-π interactions.

D. Majumdar, J. Leszczynski, S. Roszak, 2013, The journal of physical chemistry. A.

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.

International conference and workshop: Modeling and Design of Molecular Materials (10–15 September 2006, Wrocław, Poland)

Jaroslav V. Burda, W. Andrzej Sokalski, Jerzy Leszczyński, 2007 .

Valence anion of thymine in the DNA pi-stack.

J. Leszczynski, J. Rak, M. Kobyłecka, 2008, Journal of the American Chemical Society.

Interactions of Hydroxyurea with a Water Molecule. Ab Initio Molecular Orbital Study

J. Leszczynski, N. U. Zhanpeisov, A. Nowek, 1997 .

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends

M. Shukla, J. Leszczynski, 2012 .

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.

Spin-polarized electron tunneling in lanthanum manganite

J. Leszczynski, E. Hatta, H. Szymczak, 2000 .

International workshop on “Modeling interaction in biomolecules II,” held in Prague from September 5–9, 2005

J. Leszczynski, J. Burda, A. Sokalski, 2007, Journal of molecular modeling.