A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f-f Transitions

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Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Pierrick Berruyer, Moreno Lelli, David Benjamin Roger Antoine Gajan, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

Magnetism and metal-organic self-assembly of rare-earth atoms on decoupling layers

Sébastien Reynaud

This thesis presents investigations of magnetic and structural properties of two dimensional metal-organic frameworks and of single atoms, both adsorbed on decoupling layers grown on metal surfaces, with focus on rare earth elements. We first report on a ...

EPFL2022

Optical spectroscopy of earth-abundant zinc pnictides for photovoltaics

Elias Zsolt Stutz

Zinc phosphide (Zn3P2) is an earth-abundant semiconductor with promising properties for applications as an absorber in photovoltaics. To beat the 40 years old record power conversion efficiency of solar cells made with this material, a deep understanding o ...

EPFL2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

First-person experience cannot rescue causal structure theories from the unfolding argument

Michael Herzog, Adrien Christophe Doerig, Aaron Schurger

We recently put forward an argument, the Unfolding Argument (UA), that integrated information theory (IIT) and other causal structure theories are either already falsified or unfalsifiable, which provoked significant criticism. It seems that we and the cri ...

Elsevier2022

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials

Le Yu

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

EPFL2022

A comprehensive study of structure and properties of nanocrystalline zinc peroxide

Reinis Ignatans

Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Oliviero Cannelli

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

EPFL2021

Dissociative Sticking Probability of Methane on Pt(110)-(2×1)

Rainer Beck, Ana Gutiérrez González

In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...

2021

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