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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	Predicting water solubility of congeners: chloronaphthalenes--a case study.
Academic Article	Comprehensive investigation of the energetics of pyrimidine nucleoside formation in a model prebiotic reaction.
Academic Article	New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.
Academic Article	Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water.
Academic Article	Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
Academic Article	Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
Academic Article	Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.
Academic Article	Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.
Academic Article	Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.
Academic Article	Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach.
Academic Article	CORAL: QSPR model of water solubility based on local and global SMILES attributes.
Academic Article	Theoretical study of the decomposition of formamide in the presence of water molecules.
Academic Article	Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents.
Academic Article	Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands.
Academic Article	Mineral-organic interfacial processes: potential roles in the origins of life.
Academic Article	From formamide to purine: an energetically viable mechanistic reaction pathway.
Academic Article	Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
Academic Article	Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.
Academic Article	From formamide to adenine: a self-catalytic mechanism for an abiotic approach.
Academic Article	Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.
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	Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
Academic Article	Experimental and computational study of membrane affinity for selected energetic compounds.
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	How water affects mercury-halogen interaction in the atmosphere.
Academic Article	Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach.
Academic Article	Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
Academic Article	Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
Academic Article	Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view.
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 model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
Academic Article	Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.
Academic Article	Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
Academic Article	On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer.
Academic Article	The influence of microhydration on the ionization energy thresholds of uracil and thymine.
Academic Article	Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
Academic Article	Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
Academic Article	Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.
Academic Article	Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.
Academic Article	Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
Academic Article	Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
Academic Article	Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.
Academic Article	Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.
Academic Article	Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.
Academic Article	Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate.
Academic Article	Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
Academic Article	Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
Academic Article	Hydration-dependent structural deformation of guanine in the electronic singlet excited state.
Academic Article	Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.
Concept	Water
Concept	Water Pollutants, Chemical
Academic Article	Chemosphere
Academic Article	Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study.

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