Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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Formation of N-nitrosodimethylamine during water disinfection with chloramine : insights into reaction mechanisms from isotope fractionation analyses

Stephanie Spahr

Disinfection processes such as chlorination, chloramination, and ozonation are a crucial measure to provide safe drinking water because they effectively inactivate pathogenic microorganisms. However, these processes can also lead to the formation of harmfu ...

EPFL2016

Finite element modeling of the WC-10 wt.% Co thermal stresses: Build-up and phase specific strain response during cyclic loading

Daniele Mari, Emiliano Campitelli

Several finite element models of the morphology of WC-10 wt.% Co were employed to reproduce the build-up of thermal residual stresses as well as the phase specific strain during loading-unloading in compression. The different models differ only in their ge ...

Elsevier Sci Ltd2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

Marius Wehrle

Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...

EPFL2015

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

Electronic Elements Governing the Binding of Small Molecules to a [Fe]-hydrogenase Mimic

Xile Hu, Matthew Wodrich

[Fe]-hydrogenase, one of three types of hydrogenases, activates molecular hydrogen. Here, using DFT computations, we examine the electronic elements governing the binding of small ligands to a recently synthesized [Fe]-hydrogenase biomimic. Computed reacti ...

Wiley-Blackwell2013

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Thomas Rizzo, Oleg Boyarkine, Pavlo Maksyutenko, Oleg Aseev

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Elsevier2013

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Wanda Andreoni, Fabio Pietrucci

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

Amer Chemical Soc2012

Hyperfine Coupling Constants on Inner-Sphere Water Molecules of Gd-III-Based MRI Contrast Agents

Lothar Helm

Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of Gd(H2O)(8) and different Gd-III-based magnetic resonance imaging contrast agents such as Gd(DOTA)(H2O), [Gd(DTPA)(H2 ...

Wiley-Blackwell2012

Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

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