Concept

Valence (chemistry)

Related publications (85)

Radiative recombination and optical gain spectra in biaxially strained n-type germanium

We calculate band-to-band radiative transition rate spectra in pure Ge as functions of applied tensile strain, heavy doping, charge injection density, and temperature. Direct and indirect phonon-assisted transitions are considered. Deformation potential th ...

Amer Physical Soc2013

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...

American Institute of Physics2013

Kinetic and Mechanistic Investigations of the Oxidation of Tramadol by Ferrate and Ozone

Urs von Gunten

The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...

2012

X-ray absorption investigation of the valence state and electronic structure of La 1-xCa xCoO 3−δ in comparison with La 1-xSr xCoO 3−δ and La 1-xSr xFeO 3−δ

Christian Ludwig

3d metal K-shell X-ray absorption spectra of perovskites with the composition La1-xCaxCoO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La1-xSrxCoO3-delta (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La1-xSrxFeO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the bas ...

Elsevier2011

Spectroscopy on Rydberg states of sodium atoms on the surface of helium nanodroplets

Marcel Drabbels, Evgeniy Loginov

One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...

American Chemical Society2011

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Wei Wu

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...

American Chemical Society2011

Ultrafast Optical and X-ray Absorption Studies of Solvation Dynamics

Van Thai Pham

Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...

EPFL2010

Folded Edge of Turbulence in a Pipe

Tobias Schneider

The results of an experimental investigation into the threshold boundary between laminar and disordered pipe flow are presented. Complex features have been uncovered using a highly refined experimental approach where an intermediate periodic state forms an ...

2010

Local Effects in the X-ray Absorption Spectrum of Salt Water

Nicola Marzari, Giulia Galli Gygi

Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...

2010

Formation and study of single metal ion–phospholipid complexes in biphasic electrospray ionization mass spectrometry

Hubert Girault, Daniel Filipe Dos Santos Alves Jana, Manuel Alejandro Méndez Agudelo, Michel Prudent

Single metal ion-phospholipid complexes are observed in biphasic electrospray ionization mass spectrometry (BESI-MS) using a dual-channel microsprayer. Such a microsprayer makes it possible to put into contact two immiscible liquids within the Taylor cone. ...

Royal Society of Chemistry2010

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