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Concept

Potential energy surface

Related publications (31)

Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye

Eduardo Carrascosa Casado

Photoswitching of a charged azobenzene-stilbene dye is investigated through laser excitation in a tandem ion mobility mass spectrometer. Action spectra associated with E -> Z and Z -> E photoisomerisation of the stilbene group exhibit bands at 685 and 440 ...

Elsevier2020

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

EPFL2020

Spectroscopic Evidence for Peptide-Bond-Selective Ultraviolet Photodissociation

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev

We study the photodissociation induced by ultraviolet excitation of amide bonds in gas-phase protonated peptides. Jointly, mass spectrometry and cold ion spectroscopy provide evidence for a selective non-statistical dissociation of specific peptide bonds i ...

2020

Mechanistic Studies of Two Ni-Catalyzed Reactions: Reductive Amidation of Esters with Nitroarenes and Hydrosilylation of Alkenes

Marten Leendert Ploeger

Mechanistic investigations into homogeneously catalyzed reactions are essential for the fur-ther development of synthetic methodologies. Insights in the overall reaction pathway and vital steps such as the rate-determining and selectivity-determining steps ...

EPFL2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Resonant inelastic x-ray scattering study of Ca3Ru2O7

Qian Wang, Johan Juul Chang, Thorsten Schmitt, Yi Tseng, Claudia Giuseppina Fatuzzo

We present a combined oxygen K-edge x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) study of the bilayer ruthenate Ca3Ru2O7. Our RIXS experiments on Ca3Ru2O7 were carried out on the overlapping planar and interplanar oxygen res ...

AMER PHYSICAL SOC2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Leonid Kahle, Aris Marcolongo

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

Colloidal copper-based nanocrystals: synthesis and mechanistic studies

Valeria Mantella

The growing interest in nanotechnology stems from its promise of developing new materials and devices by taking advantage of unique phenomena emerging at the nanoscale. In this size regime, parameters like size and shape strongly impact the physico-chemica ...

EPFL2020

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Peter Rudolf Tentscher, Minju Lee

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

American Chemical Society2019

Investigation of the heterogeneously catalysed gas phase CO2 hydrogenation reaction: Development of analysis methods and reaction analysis on pristine metal catalysts

Robin Tobias Andreas Mutschler

The aim of this thesis is to contribute to the development of analysis methods that enable an improved investigation of the CO2 hydrogenation reaction such as quantitative mass spectrometry and infrared thermography. Furthermore, the contribution is in the ...

EPFL2019