List of works by Jerzy Leszczynski

<i>In vitro</i> and <i>in silico</i> study of mixtures cytotoxicity of metal oxide nanoparticles to <i>Escherichia coli</i>: a mechanistic approach

scientific article published in 2022

A DFT-based QSAR study on inhibition of human dihydrofolate reductase

scientific article published on 6 September 2016

A Quantitative Structure-Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids

article

A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies

A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2

scientific article published on 01 October 2006

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

scientific article

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

scientific article published on 8 August 2008

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

scientific article published on 09 August 2019

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

scientific article

Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study

scientific article published on 01 January 2004

Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.

scientific article published on 27 April 2011

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

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.

scientific article published on 24 January 2016

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

Advancing risk assessment of engineered nanomaterials: application of computational approaches

scientific article published on June 2012

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

scientific article published on 29 August 2016

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

scientific article published on 22 April 2015

Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches

scientific article published in April 2015

An Ideal C3-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors

scientific article published on 18 September 2017

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

scientific article published in 2022

Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents

scientific article published on 12 June 2013

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

scientific article

Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives

article

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

scientific article published on 01 December 2009

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

scientific article published on 23 May 2007

Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.

scientific article published on 10 March 2007

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

scientific article published on 03 March 2015

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

scientific article published on 04 July 2011

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

scientific article published on 01 February 2007

Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC

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

scientific article published on 19 December 2014

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.

scientific article

Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.

scientific article

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

scientific article published on 25 October 2017

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

scientific article published on 31 December 2007

CORAL: QSPR model of water solubility based on local and global SMILES attributes

scientific article published on 23 August 2012

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

scientific article published on 27 March 2010

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

scientific article published on 01 September 2012

Can Toxicity for Different Species be Correlated?

scientific article published in July 2016

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

Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models

article

Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models

scientific article

Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation

scientific article published in February 2005

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

scientific article published on 11 November 2009

Combining Features of Metal Oxide Nanoparticles

scientific article published in January 2019

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

scientific article published on 8 September 2017

Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene

scientific article published on 01 October 2005

Comprehensive DFT and MP2 level investigations of reaction of 2,3-dihydro-1,5-benzodiazepine-2-thiones with hydrazine.

scientific article published in October 2009

Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment

scientific article published in January 2010

Comprehensive global energy minimum modeling of the sarin-serine adduct

scientific article published on 01 January 2005

Comprehensive investigation of the energetics of pyrimidine nucleoside formation in a model prebiotic reaction.

scientific article published in November 2009

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

scientific article published on 15 August 2014

Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases

scientific article published on 01 August 2006

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

scientific article published on 01 December 2008

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.

scientific article published on 21 May 2008

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

scientific article published on 18 December 2012

Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides

scientific article published in February 2004

Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides

scientific article

Conjugation and hyperconjugation in conformational analysis of cyclohexene derivatives containing an exocyclic double bond.

scientific article published on 10 July 2008

Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.

scientific article published in May 2006

Correction to "Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study".

scientific article published on 22 March 2017

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

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.

scientific article published in April 2008

Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions

scientific article published on 05 March 2012

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

scientific article published on 17 April 2012

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

scholarly article

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

scientific article published on 01 April 2010

Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations

scientific article published in April 2009

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

scientific article published on 21 April 2007

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

scientific article published on 4 January 2018

Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study

scientific article published on 01 July 2005

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

article

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

scientific article

Drug-Nanoparticle Composites

scientific article published in January 2017

Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate.

scientific article published in August 2009

Effect of charge distribution on RDX adsorption in IRMOF-10.

scientific article published in April 2010

Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study

scientific article published on 01 September 2005

Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study

scientific article published in September 2009

Efficacy of topological informational potentials for analysis of nonequivalent atoms in molecular graphs: the case of chiral fullerenes

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

scientific article published on 01 December 2008

Electron attachment to the cytosine-centered DNA single strands: does base stacking matter?

scientific article published on 25 January 2012

Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates

scientific article published on 01 July 2006

Electron attachment-induced DNA single-strand breaks at the pyrimidine sites

scientific article

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

scientific article published in April 2005

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

scientific article published on 14 January 2014

Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide.

scientific article published on 10 July 2013

Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study

scientific article published on 19 April 2007

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

scientific article published on 07 October 2011

Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water

scientific article published on 20 February 2014

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

scientific article published on 09 June 2017

Entropy versus aromaticity in the conformational dynamics of aromatic rings

scientific article

Erratum to: “Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule” [Chaos, Solitons and Fractals 17 (5) (2003) 981–984]

article

Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach

scientific article published on 13 February 2016

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

scientific article published on 9 March 2010

Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores

scientific article published on 11 December 2020

Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach

scientific article

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

scientific article published on 07 July 2011

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

scientific article published on 7 January 2011

Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study

scientific article published on 01 September 2005

Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based Cryptand

scientific article published on 28 February 2016

Experimental and computational study of membrane affinity for selected energetic compounds

scientific article published on 25 January 2016

Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle

scientific article

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

scientific article published on 24 October 2017

Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures

article

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

scientific article published on 01 January 2010

Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents

scientific article published in January 2017

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

scientific article published on 13 January 2011

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR.

scientific article published on 11 January 2016

Findings on the electron-attachment-induced abasic site in a DNA double helix

scientific article published on 01 January 2007

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

scientific article published on 07 March 2011

Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction

scientific article published on 13 July 2007

From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.

scientific article

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

scientific article

From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process.

scientific article published in August 2013

From formamide to purine: an energetically viable mechanistic reaction pathway

scientific article

Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach

scholarly article by Ali Mirchi et al published 10 March 2018 in Structural Chemistry

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

scientific article published on 17 July 2008

Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties

article

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

scientific article

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study

scientific article published in October 2004

Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes

scientific article published on 08 March 2007

Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa)

scientific article published on 01 March 2006

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

scientific article

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

scientific article published on 01 March 2009

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

scientific article published on 01 May 2005

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

scientific article published on 23 November 2017

How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids

article

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

scientific article published in April 2010

Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters

scientific article

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

scientific article published on 21 July 2011

Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study

scientific article published on 01 July 2005

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

article

In silico structure-function analysis of E. cloacae nitroreductase

scientific article published on 15 September 2012

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

scientific article

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.

scientific article published on 06 January 2010

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

scientific article published on 01 June 2006

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

scientific article

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

scientific article published on 20 July 2018

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

scientific article published on 27 February 2012

Intermolecular interactions in solution: elucidating the influence of the solvent

scientific article published on 01 February 2004

International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007

scientific article published on 01 August 2008

International workshop on “Modeling interaction in biomolecules IV”, held in Hrubá Skála, 14-19 September 2009 ⬇️

scientific article published on 01 November 2010

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

scientific article published in March 2006

Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives

Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+)

scientific article published on 01 August 2007

Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

scientific article

Low energy electron attachment to the adenosine site of DNA.

scientific article

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

scientific article published in March 2010

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

article

Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes

scientific article published on 01 March 2004

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

scientific article

Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms

scientific article published on 16 October 2017

Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach

scientific article published on 12 May 2015

Molecular basis of the recognition process: hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1

scientific article published on 01 July 2006

Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces

scientific article published on 12 August 2008

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

scientific article published on 21 January 2012

Molecular structure and properties of protonated and methylated derivatives of cytosine

scientific article published in June 2003

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

scientific article published on 01 May 2004

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

article

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

article

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

scientific article published on 6 October 2015

Nanoparticles

Nanoparticles

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

scientific article published on 01 September 2006

Negative thermal quenching of photoluminescence in a copper-organic framework emitter

scientific article published on 09 September 2020

New QSPR equations for prediction of aqueous solubility for military compounds

scientific article published on 16 March 2010

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

scientific article published on 8 June 2010

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

scientific article published on 24 May 2016

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

scientific article

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

scientific article published on 4 December 2014

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

scientific article published on 21 January 2011

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

scientific article

On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer

scientific article published on 01 March 2006

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

scientific article

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

scientific article published on 24 July 2010

Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.

scientific article

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles.

scientific article published in August 2014

Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

article by Alla P. Toropova et al published 20 June 2013 in Journal of Mathematical Chemistry

Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

scientific article

Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells

scientific article published on 16 July 2019

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

scientific article published on 14 February 2007

Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach

scientific article

Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study

scientific article published on 01 April 2006

Photoinduced electron detachment and proton transfer: the proposal for alternative path of formation of triplet states of guanine (G) and cytosine (C) pair

scientific article published on 04 November 2014

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

scientific article published in May 2006

Physical nature of interactions within the active site of cytosine-5-methyltransferase

scientific article published in February 2006

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

scientific article

Predicting Physical Properties of Nanofluids by Computational Modeling

article published in 2017

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

scientific article published on 12 February 2007

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

scientific article

Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study

scientific article

Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity

scientific article published on 01 July 2006

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

scientific article published on 01 August 2006

QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors

article

QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells

scientific article published on 6 April 2013

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

scientific article published on 7 February 2015

QSAR modeling of acute toxicity by balance of correlations

scientific article published on 26 April 2008

QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats

scientific article

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

scientific article published on 10 February 2013

QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors

scientific article published on 17 February 2018

QSPR/QSAR Analyses by Means of the CORAL Software

Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?

article published in 2009

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

Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base

scientific article published on 01 November 2005

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

scientific article published on September 2013

Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule

article

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

scientific article published on 9 July 2005

Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.

scientific article

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

Review of Current and Emerging Approaches for Quantitative Nanostructure-Activity Relationship Modeling

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

scientific article published on 23 August 2019

Role of the multipolar electrostatic interaction energy components in strong and weak cation-π interactions

scientific article published on 13 August 2013

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

scientific article published on 25 January 2012

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

scientific article published on 09 September 2020

SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes

scientific article published on 01 December 2011

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

scientific article published in January 2010

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

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

scientific article published in August 2009

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form

scientific article published on 01 February 2012

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

scientific article published on 29 December 2014

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

scientific article

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

scientific article published on 9 September 2015

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

scientific article published on 9 July 2015

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

scientific article published on 26 January 2016

Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+)

scientific article published on 01 September 2007

Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies ⬇️

scientific article published on 09 November 2010

Structure-hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis

article

Structure-toxicity relationships of nitroaromatic compounds.

scientific article published on 19 May 2006

Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches

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.

scientific article published on 2 August 2008

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

scientific article published in February 2005

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

scientific article published on October 2005

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

scientific article published on 19 May 2007

TDDFT study of the optical properties of Cy5 and its derivatives

scientific article published in March 2010

Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.

scientific article published on 11 December 2007

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

scientific article

The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex.

scientific article published in October 2004

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

scientific article published on 2 April 2008

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

scientific article published on 19 April 2012

The electronic spectra of the sandwich stacked PFBT: a theoretical study

scientific article published on 01 June 2011

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

scientific article published on 12 April 2011

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

scientific article published on 01 October 2005

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

scientific article published on 12 February 2021

The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study.

scientific article published in March 2005

The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium

scientific article published on 01 February 2005

The nature of variations of ammonia proton affinity in an argon environment

scientific article

The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls

scientific article published in March 2007

The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study

scientific article published on 01 April 2006

Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair

scientific article published in October 2003

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

scientific article published on July 2007

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

scientific article published on 11 April 2008

Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine

scientific article published in June 2005

Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin

scientific article

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

scientific article published on 01 December 2006

Theoretical studies on interactions between low energy electrons and protein–DNA fragments: valence anions of AT-amino acids side chain complexes

scientific article published on 29 September 2011

Theoretical studies on the bonding and thermodynamic properties of Ge n Si m (m+n=5) clusters: the precursors of germanium/silicon nanomaterials

scientific article published on 01 April 2008

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

scientific article published in March 2010

Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition

scientific article published on 15 November 2007

Theoretical study of formamide decomposition pathways

scientific article published on 13 January 2011

Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle

scientific article published on 15 November 2019

Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study

scientific article

Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.

scientific article published in May 2006

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

scientific article published on 19 January 2013

Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis

scientific article published on 3 February 2009

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

scientific article published on 27 April 2011

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

scientific article published in January 2008

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

scientific article published on 01 November 2006

Theoreticalab InitioStudy of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair ⬇️

scientific article published on June 1, 2003

Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to

scientific article published on 02 September 2020

Thermodynamic properties of germanium/carbon microclusters

scientific article published on 01 December 2005

Thermodynamic studies of bromine-iodine competition in the formation of NaSnXYZ (X, Y, Z, = Br or I) complexes

scientific article published on 28 August 2007

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

scientific article published on 01 July 2005

Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study

scientific article published on 01 August 2006

Toward robust computational electrochemical predicting the environmental fate of organic pollutants

scientific article

Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···π and N-H···π interactions.

scientific article published on 6 February 2015

Toward the development of "nano-QSARs": advances and challenges

scientific article

Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles.

scientific article published on 15 April 2018

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

scientific article

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

scientific article

Unusual complexes of trapped methanol with azacryptands

scientific article published in January 2010

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

scientific article published on 26 November 2011

Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems

scientific article published on 04 February 2014

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

scientific article published on 13 February 2011

Valence anion of thymine in the DNA pi-stack.

scientific article

Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies.

scientific article published in February 2009

Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling

scientific article

Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+).

scientific article published on 28 December 2006

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

article

pH-controlled reaction divergence of decarboxylation versus fragmentation in reactions of dihydroxyfumarate with glyoxylate and formaldehyde: parallels to biological pathways

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