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Related publications (13)

Low-energy stereodynamics of ion-forming reactions

Junwen Zou

In this thesis, an experimental study of low-temperature stereodynamics in the reactive scattering of Ne(3P2) + X collisions (X = Ar, Kr, Xe, CO and N2) is presented. The steric effect of Ne(3P2) in these reactions is observed experimentally using a contro ...

EPFL2021

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...

AMER CHEMICAL 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

Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction

Andreas Osterwalder, Junwen Zou, Sean Dennis Steven Gordon

We present an experimental study of the low-energy stereodynamics of the Ne(3P2)+N2 reaction. Supersonic expansions of the two reactants are superposed in a merged beam experiment, where individual velocity control of the two beams allows us to reach avera ...

AMER PHYSICAL SOC2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas

Olivier Sauter, Martinus Adela Maria Gijs, Jonathan Graves, Ambrogio Fasoli, Stefano Coda, Basil Duval, Henri Weisen, Richard Pitts, Yves Martin, Javier García Hernández, Duccio Testa, Miguel Fernández Ruiz, Nicola Vianello, Robin Humphry-Baker, Sun Hee Kim, Federico Nespoli, Patrick Blanchard, Alessandro Pau, David Pfefferlé, Davide Galassi, Jonathan Marc Philippe Faustin, Cristian Sommariva, Hamish William Patten, Samuel Lanthaler, Jan Horacek, Yann Camenen, Bruno Emanuel Ferreira De Sousa Correia, José Pedro Rebelo Ferreira Marques, Mikhail Maslov, Marco Wischmeier, Dalziel Joseph Wilson, Liang Yao, Daniel Scott Alessi, Arnout Lodewijk M Beckers, Ana Francisca Leal Silva Soares, Jonnathan Cesar Hidalgo Acosta, Antonio José Pereira de Figueiredo, Partha Dutta, Pierre-Thomas Paul Brun, Pedro Camilo de Oliveira e Silva, Alberto Hernando de Castro, Julio Rodriguez, Vlad Trifa, Li Shuai, Rebecca Hill

A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X (2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic ene ...

IOP Publishing2018

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

Nonadiabatic Dynamics with Spin-orbit couplings

Felipe Miraglia Franco de Carvalho

This thesis deals with the excited-states dynamics of molecules beyond the Bon-Oppenheimer approximation (nonadiabatic dynamics). The nuclei were always treated with classical mechanics while the electrons were treated quantum mechanically, using linear-re ...

EPFL2017

J1−J2 square-lattice Heisenberg antiferromagnets with 4d1 spins: AMoOPO4Cl (A=K,Rb)

Henrik Moodysson Rønnow, Peter Babkevich

Magnetic properties of AMoOPO4Cl (A=K,Rb) with Mo5+ ions in the 4d1 electronic configuration are investigated by magnetization, heat capacity, and nuclear magnetic resonance (NMR) measurements on single crystals, combined with powder neutron diffraction ex ...

2017

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Amal El Nahhas, Renske Marjan van der Veen

X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...

American Chemical Society2013

Pre-selection of optical transitions in rare-earth ions in crystals perspective for quantum information processing

Serguei Sekatski

A systematic analysis of decoherence rates due to electron-phonon interactions for optical transitions of rare-earth dopant ions in crystals is presented in the frame of the point charge model. For this model, the large value of any one of the matrix eleme ...

Taylor & Francis2012

Ultrafast X-ray and Optical Spectroscopy of Binuclear Molecular Complexes

Renske Marjan van der Veen

In this thesis we followed the synergetic approach of combining ultrafast optical and X-ray spectroscopies to unravel the electronic and geometric structural dynamics of the solvated binuclear transition metal complex [Pt2(P2O5H2)4] 4- (PtPOP). This molecu ...

EPFL2010