Concept
Chimie quantique relativiste
Publications associées (20)
Structural properties of organometalic halide perovskite and their application in photodetectors
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 ...
EPFL2020Electronic Structure and Topology of Novel Materials
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 ...
EPFL2019Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase
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 SOC2018Molecular Adsorption Changes the Quantum Structure of Oxide-Supported Gold Nanoparticles: Chemisorption versus Physisorption
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 Society2015Development 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 Soc2015Spectroscopy 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 Physics2012Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+
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