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Environmental Science: Processes & Impacts Vol -19

Environmental Science: Processes & Impacts Vol - 19 Issue - 4

Environmental Science: Processes & Impacts Vol - 19 Issue - 3

QSARs and computational chemistry methods in environmental chemical sciences

In silico environmental chemical science: properties and processes from statistical and computational modelling

History of EPI Suite™ and future perspectives on chemical property estimation in US Toxic Substances Control Act new chemical risk assessments

(Q)SARs to predict environmental toxicities: current status and future needs

A review of quantitative structure–property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps

Virulence factor activity relationships (VFARs): a bioinformatics perspective

3D-QSAR predictions for bovine serum albumin–water partition coefficients of organic anions using quantum mechanically based descriptors

Oligomeric models for estimation of polydimethylsiloxane–water partition ratios with COSMO-RS theory: impact of the combinatorial term on absolute error

Linear free energy relationships for the adsorption of volatile organic compounds onto multiwalled carbon nanotubes at different relative humidities: comparison with organoclays and activated carbon

Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm

Development of polyparameter linear free energy relationship models for octanol–air partition coefficients of diverse chemicals

Predicting the phospholipophilicity of monoprotic positively charged amines

QSARs for phenols and phenolates: oxidation potential as a predictor of reaction rate constants with photochemically produced oxidants

Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values

Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals

Atmospheric oxidation of halogenated aromatics: comparative analysis of reaction mechanisms and reaction kinetics

Ferrate(vi) initiated oxidative degradation mechanisms clarified by DFT calculations: a case for sulfamethoxazole

The degradation mechanism of sulfamethoxazole under ozonation: a DFT study

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

Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water: mechanistic insights through ab initio molecular dynamics simulations

General baseline toxicity QSAR for nonpolar, polar and ionisable chemicals and their mixtures in the bioluminescence inhibition assay with Aliivibrio fischeri

Classification of baseline toxicants for QSAR predictions to replace fish acute toxicity studies

Prediction of acute toxicity of emerging contaminants on the water flea Daphnia magna by Ant Colony Optimization–Support Vector Machine QSTR models

Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Inside back cover

Environmental Science: Processes & Impacts Vol - 19 Issue - 2

Environmental Science: Processes & Impacts Vol - 19 Issue - 1

Environmental Science: Processes & Impacts Vol -18

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