Publications by Jeremy Samuel Arey

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

Jeremy Samuel Arey, Deedar Nabi

The chemical parameters needed to explain and predict bioavailability, biodynamics, and baseline toxicity are not readily available for most nonpolar chemicals detected in the environment. Here, we demonstrate that comprehensive two-dimensional gas chromat ...

Amer Chemical Soc2017

Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb

The formation and further reactions of halamines during oxidative water treatment can be relevant for water quality. In this study, we investigated the formation and reactivity of several inorganic and organic halamines (monochloramine, N-chloromethylamine ...

Elsevier2017

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Jeremy Samuel Arey, Daniela Trogolo

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Amer Chemical Soc2017

Elevated Concentrations of 4-Bromobiphenyl and 1,3,5-Tribromobenzene Found in Deep Water of Lake Geneva Based on GCxGC-ENCI-TOFMS and GCxGC-mu ECD

Jeremy Samuel Arey, Saer Samanipour, Petros Dimitriou Christidis, Deedar Nabi

We quantified the concentrations of two little-studied brominated pollutants, 1,3,5-tribromobenzene (TBB) and 4-bromobiphenyl (4BBP), in the deep water column and sediments of Lake Geneva. We found aqueous concentrations of 625 +/- 68 pg L-1 for TBB and 66 ...

Amer Chemical Soc2017

Aqueous Equilibrium Constants Of Formation For Bromamines, Chloramines, And Bromochloramines: Quantum Chemistry Estimates

Jeremy Samuel Arey, Urs von Gunten, Daniela Trogolo

Royal Soc Chemistry2016

Computational Chemistry Investigation Of The Bromide-Catalyzed Formation Of Ndma From N,N-Dimethylsulfamide During Ozonation

Jeremy Samuel Arey, Urs von Gunten, Daniela Trogolo, Brijesh Kumar Mishra, Michèle Bernadette Heeb

Royal Soc Chemistry2016

Correction: Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Correction for 'Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation' by Daniela Trogolo et al., Phys. Chem. Chem. Phys., 2015, 17, 3584–3598. ...

Royal Soc Chemistry2016

Impacts of Polar Changes on the UV-induced Mineralization of Terrigenous Dissolved Organic Matter

Jeremy Samuel Arey

Local climates in the Northern and Southern Hemisphere are influenced by Arctic Amplification and by interactions of the Antarctic ozone hole with climate change, respectively. Polar changes may affect hydroclimatic conditions in temperate regions, for exa ...

Amer Chemical Soc2016