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Leszczynski, Jerzy

One or more keywords matched the following items that are connected to Leszczynski, Jerzy

Item Type	Name
Academic Article	Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations.
Academic Article	SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
Academic Article	Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study.
Academic Article	Determination of derivatized urea in exhaled breath condensate by LC-MS.
Academic Article	CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
Academic Article	Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
Academic Article	Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
Academic Article	Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
Academic Article	Theoretical study of formamide decomposition pathways.
Academic Article	Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
Academic Article	Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene).
Academic Article	Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
Academic Article	Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
Academic Article	Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
Academic Article	CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.
Academic Article	Advancing risk assessment of engineered nanomaterials: application of computational approaches.
Academic Article	Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach.
Academic Article	Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
Academic Article	SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.
Academic Article	Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
Academic Article	Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions.
Academic Article	The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
Academic Article	In silico structure-function analysis of E. cloacae nitroreductase.
Academic Article	Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.
Academic Article	Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.
Academic Article	Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint.
Academic Article	Comprehension of drug toxicity: software and databases.
Academic Article	Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects.
Academic Article	Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors.
Academic Article	From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.
Academic Article	Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study.
Academic Article	Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.
Academic Article	Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network.
Academic Article	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.
Academic Article	The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.
Academic Article	Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
Academic Article	In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.
Academic Article	In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.
Academic Article	Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations.
Academic Article	Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach.
Academic Article	Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study.
Academic Article	Experimental and computational study of membrane affinity for selected energetic compounds.
Academic Article	Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility.
Academic Article	CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).
Academic Article	A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.
Academic Article	Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.
Academic Article	Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
Academic Article	CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology.
Academic Article	Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches.
Academic Article	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.
Academic Article	High-temperature thermoelectric transport behavior of the Al/?-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts.
Academic Article	Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES.
Academic Article	Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties.
Academic Article	Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling.
Academic Article	Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique.
Academic Article	Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.
Academic Article	Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach.
Academic Article	Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.
Academic Article	Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.
Academic Article	Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
Academic Article	Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures.
Academic Article	In?vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line.
Academic Article	Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
Academic Article	Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces.
Academic Article	Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions.
Academic Article	Open access in silico tools to predict the ADMET profiling of drug candidates.
Academic Article	Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.
Academic Article	NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment.
Academic Article	Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
Academic Article	Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species.
Academic Article	Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
Academic Article	An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols.
Academic Article	Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair.
Academic Article	Localized basis orbitals: minimization of 2-electron integrals array and orthonormality of basis set.
Academic Article	TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach.
Academic Article	Computational studies on nucleic acid building blocks.
Academic Article	Network visualization system for computational chemistry.
Academic Article	Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
Academic Article	Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods.
Academic Article	Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters.
Academic Article	Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
Academic Article	Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.
Academic Article	Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases.
Academic Article	Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
Academic Article	The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls.
Academic Article	Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+).
Academic Article	Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
Academic Article	Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
Academic Article	The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study.
Academic Article	Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family.
Academic Article	Comprehensive global energy minimum modeling of the sarin-serine adduct.
Academic Article	Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
Academic Article	Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.
Academic Article	Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction.
Academic Article	Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
Academic Article	Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.
Academic Article	Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution.
Academic Article	International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007.
Academic Article	Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose.
Academic Article	Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase.
Academic Article	Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies.
Academic Article	Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.
Academic Article	Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
Academic Article	Exploration of density functional methods for one-electron reduction potential of nitrobenzenes.
Academic Article	Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study.
Academic Article	Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
Academic Article	Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
Academic Article	Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
Academic Article	The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
Academic Article	Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces.
Academic Article	Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters.
Concept	Chromatography, High Pressure Liquid
Concept	Computer Simulation
Concept	Mathematical Computing
Concept	Computer-Aided Design
Concept	Computational Biology
Academic Article	Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
Academic Article	Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla
Academic Article	Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends
Academic Article	Advanced Drug Delivery Reviews
Academic Article	Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
Academic Article	Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
Academic Article	Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends
Academic Article	Computational and Theoretical Chemistry
Academic Article	Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla
Award or Honor Receipt	Outstanding Faculty of the Year, Higher Education Appreciation Day, Working for Academic Excellence
Award or Honor Receipt	Portfolio Coordinator for Chemical – Biological Defense and Environmental Modeling
Award or Honor Receipt	Team Coordinator for Environmental Science
Award or Honor Receipt	High Grant Award Winner
Academic Article	Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to.
Academic Article	Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In?Vitro and In Silico studies.
Academic Article	Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549?cells.
Academic Article	In Silico Tools and Software to Predict ADMET of New Drug Candidates.
Academic Article	Zeta potentials (?) of metal oxide nanoparticles: A meta-analysis of experimental data and a predictive neural networks modeling.
Academic Article	Enhanced Perovskite Solar Cell Performance via 2-Amino-5-iodobenzoic Acid Passivation.
Academic Article	Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection.
Academic Article	The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds.
Academic Article	Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study.

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