VSEPR theory

Natural sciences
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Inorganic chemistry
Coordination chemistry

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Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Auger-induced charge migration

Christoph Bostedt

Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ch ...

2018

Kondo lattice excitation observed using resonant inelastic x-ray scattering at the YbM5 edge

Marco Grioni, Marco Guarise, Thorsten Schmitt

We present a study of the resonant inelastic scattering response of YbInCu4 excited at the tender YbM5 x-ray edge. In the high-temperature, paramagnetic phase, we observe a multiplet structure which can be understood at an ionic level. Upon cooling through ...

AMER PHYSICAL SOC2018

Advanced characterization methods for self-assembled organization on nanoparticles

Zhi Luo

The complex organizations of amino acid residues on protein surfaces give rise to a wide space of functions for proteins. Great efforts are devoted in biology to understand such structure-property relationships. Many advanced characterization techniques ha ...

EPFL2018

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Characterization of Ligand Shell for Mixed-Ligand Coated Gold Nanoparticles

Francesco Stellacci, Quy Ong Khac, Zhi Luo

Gold nanoparticles owe a large number of their properties to their ligand shell. Indeed, many researchers routinely use mixtures of ligand molecules for their nanoparticles to impart complex property sets. It has been shown that the morphology of ligand sh ...

American Chemical Society2017

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Maryna Viazovska, Helmuth Berger

One of the most unique and robust experimental facts about iron-based superconductors is the renormalization of the electronic band dispersion by factor of 3 and more near the Fermi level. Obviously related to the electron pairing, this prominent deviation ...

2017

Experimental and Theoretical Studies of Low-Energy Penning Ionization of NH3, CH3F, and CHF3

Andreas Osterwalder, Justinas Jankunas

We present results from a joint theoretical and experimental study of the low-energy Penning ionization of NH3, CH3F, and CHF3 by metastable Ne(P-3(2)) and He(S-3(1)) atoms. We combine the merged neutral beams experiment, covering a range of collision ener ...

Wiley-Blackwell2016

Carboxylic Acid Functionalized Clathrochelate Complexes: Large, Robust, and Easy-to-Access Metalloligands

Rosario Scopelliti, Kay Severin, Kurt Schenk, Philip Pattison, Euro Solari, Mathieu Jérémie Marmier, Matthew David Wise

Polycarboxylate ligands are among the most important building blocks for the synthesis of metal–organic frameworks (MOFs). The ability to access these ligands in an efficient way is of key importance for future applications of MOFs. Here, we demonstrate th ...

2016

Padé approximation of the adiabatic electron contribution to the gyrokinetic quasi-neutrality equation in the ORB5 code

Laurent Villard, Stephan Brunner, Emmanuel Lanti, Ben McMillan, Julien Stanislas Pierre Dominski

This work aims at completing the implementation of a solver for the quasineutrality equation using a PadÃ© approximation in the global gyrokinetic code ORB5. Initially [Dominski, Ph.D. thesis, 2016], the Pade approximation was only implemented for the kine ...

2016

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Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

2017

Characterization of Ligand Shell for Mixed-Ligand Coated Gold Nanoparticles

Francesco Stellacci, Quy Ong Khac, Zhi Luo

American Chemical Society2017