Concept

Relativistic quantum chemistry

Related publications (20)

Plasmonic effects in the neutralization of slow ions at a metallic surface

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

Structural properties of organometalic halide perovskite and their application in photodetectors

Anastasiia Glushkova

Hybrid organometallic halide perovskites have been intensively investigated in the past years as highly efficient light harvesters for various optoelectronic applications for both sensing and emitting light. However, many open questions remain regarding th ...

EPFL2020

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

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

Molecular Adsorption Changes the Quantum Structure of Oxide-Supported Gold Nanoparticles: Chemisorption versus Physisorption

Wolf-Dieter Schneider

STM conductance spectroscopy and mapping has been used to analyze the impact of molecular adsorption on the quantized electronic structure of individual metal nanoparticles. For this purpose, isophorone and CO2, as prototype molecules for physisorptive and ...

American Physical Society2015

Symmetries and optical transitions of hexagonal quantum dots in GaAs/AlGaAs nanowires

Marc-André Dupertuis

We investigate the properties of electronic states and optical transitions in hexagonal GaAs quantum dots within Al0.3Ga0.7As nanowires, grown in axial direction [111]. Such dots are particularly interesting due to their high degree of symmetry. A streamli ...

Amer Physical Soc2015

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Urs von Gunten, Minju Lee, Jeremy Samuel Arey, Saskia Gisela Zimmermann-Steffens, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

Spectroscopy and Dynamics of Barium-doped Helium Nanodroplets

Marcel Drabbels, Evgeniy Loginov

Excitation spectra up to the ionization threshold are reported for barium atoms located on the surface of helium nanodroplets. For states with low principal quantum number, the resonances are substantially broadened and shifted towards higher energy with r ...

American Institute of Physics2012

Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+

Majed Chergui

Spin–orbit coupling (SOC) is an essential factor in photophysics of heavy transition metal com- plexes. By enabling efficient population of the lowest triplet state and its strong emission, it gives rise to a very interesting photophysical behavior and und ...

Elsevier2011

Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase

Thomas Rizzo, Natalia Nagornova, Peter Chen

Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...

American Chemical Society2010

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.