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 GMBH2023Structural 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 Society2015Symmetries and optical transitions of hexagonal quantum dots in GaAs/AlGaAs nanowires
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 Soc2015Development 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