Publication

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Publications associées (31)

Transferable Machine-Learning Model of the Electron Density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Modelling of tungsten erosion and deposition in the divertor of JET-ILW in comparison to experimental findings

Patrick Blanchard, Basil Duval, Ambrogio Fasoli, Yves Martin, Richard Pitts, Olivier Sauter, Henri Weisen, Stefano Coda, Marco Wischmeier, Jan Horacek, Yann Camenen, Jonathan Graves, Duccio Testa, Sun Hee Kim, Mikhail Maslov, Javier García Hernández, David Pfefferlé, Julio Rodriguez, Daniel Scott Alessi, Dalziel Joseph Wilson, Jonathan Marc Philippe Faustin, Federico Nespoli, Alberto Hernando de Castro, Hamish William Patten, Nicola Vianello, Antonio José Pereira de Figueiredo, Samuel Lanthaler, Liang Yao, Cristian Sommariva, Davide Galassi, Alessandro Pau, Yao Zhou, Otto Asunta, Bernhard Sieglin

The erosion, transport and deposition of tungsten in the outer divertor of JET-ILW has been studied for an H-Mode discharge with low frequency ELMs. For this specific case with an inter-ELM electron temperature at the strike point of about 20 eV, tungsten ...

Elsevier2019

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

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Marco Grioni, Gianmarco Gatti

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

Nature Research2019

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Local resilience of the 1T-TiSe2 charge density wave to Ti self-doping

Helmuth Berger, Philipp Aebi, Elia Razzoli

In Ti-intercalated self-doped 1T-TiSe2 crystals, the charge density wave (CDW) superstructure induces two nonequivalent sites for Ti dopants. Recently, it has been shown that increasing Ti doping dramatically influences the CDW by breaking it into phase-sh ...

Amer Physical Soc2017

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Anne-Clémence Corminboeuf, Ewa Maria Pastorczak

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

Amer Inst Physics2017

Localized electronic states at grain boundaries on the surface of graphene and graphite

Oleg Yazyev, Gabriel Albert Autes

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...

Iop Publishing Ltd2016

CO Desorption from a Catalytic Surface: Elucidation of the Role of Steps by Velocity-Selected Residence Time Measurements

Directly measuring the rate of a surface chemical reaction remains a challenging problem. For example, even after more than 30 years of study, there is still no agreement on the kinetic parameters for one of the simplest surface reactions: desorption of CO ...

Amer Chemical Soc2015