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

Hydrogen Peroxide Formation during Ozonation of Olefins and Phenol: Mechanistic Insights from Oxygen Isotope Signatures

Mitigation of undesired byproducts from ozonation of dissolved organic matter (DOM) such as aldehydes and ketones is currently hampered by limited knowledge of their precursors and formation pathways. Here, the stable oxygen isotope composition of H2O2 for ...

AMER CHEMICAL SOC2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Snow-Atmosphere Humidity Exchange at the Ice Sheet Surface Alters Annual Mean Climate Signals in Ice Core Records

Sonja Wahl

Surface processes alter the water stable isotope signal of the surface snow after deposition. However, it remains an open question to which extent surface post-depositional processes should be considered when inferring past climate information from ice cor ...

Amer Geophysical Union2023

Oxygen diffusion in garnet: Experimental calibration and implications for timescales of metamorphic processes and retention of primary O isotopic signatures

Anders Meibom, Stéphane Laurent Escrig

Knowledge of oxygen diffusion in garnet is crucial for a correct interpretation of oxygen isotope signatures in natural samples. A series of experiments was undertaken to determine the diffusivity of oxygen in garnet, which remains poorly constrained. The ...

MINERALOGICAL SOC AMER2022

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

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

PET-based prognostic survival model after radiotherapy for head and neck cancer

Adrien Raphaël Depeursinge, Xiaolu Sun, Xin Sun

PurposeThe aims of this multicentre retrospective study of locally advanced head and neck cancer (LAHNC) treated with definitive radiotherapy were to (1) identify positron emission tomography (PET)-F-18-fluorodeoxyglucose (F-18-FDG) parameters correlated w ...

SPRINGER2019

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

2019

A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Natalia Nagornova, Oleg Boyarkine, Robert Benny Gerber

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

American Chemical Society2017

Charge migration and charge transfer in molecular systems

Majed Chergui, Ursula Röthlisberger, Jacques-Edouard Moser, Andrea Cannizzo, Natalie Renuka Banerji, Joël Teuscher, Christopher Alexander Arrell, Pablo Lopez Tarifa, Elisa Liberatore

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017