239 citations
- Centre National de la Recherche ScientifiqueFR6 papers
- Université de MontpellierFR6 papers
- Heidelberg UniversityDE3 papers
- Université de BordeauxFR2 papers
- Bulgarian Academy of SciencesBG1 paper
- École Nationale Supérieure de Chimie de MontpellierFR1 paper
- Institut de ChimieFR1 paper
- Institut de Chimie PhysiqueFR1 paper
- Institut des Sciences de la TerreFR1 paper
- Institut Laue-LangevinFR1 paper
- Institut Polytechnique de BordeauxFR1 paper
- Japan Science and Technology AgencyJP1 paper
4 papers · 1 filter
Structure of chalcogenide glasses by neutron diffraction
Gabriel Cuello, Andrea Piarristeguy, Alejandro Fernandez-Martinez +2
The purpose of this work is to study the change in the structure of the Ge-Se network upon doping with Ag. The total structure factor S(Q) for two samples has been measured by neut…
Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer II: infrared spectrum and vibrational dynamics
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed u…
Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer I: Hamiltonian setup and analysis of the ground vibrational state
Oriol Vendrell, Fabien Gatti, David Lauvergnat +1
Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dy…
Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The dynamics and infrared absorption spectrum of the protonated water dimer are reported by full quantum simulation. Strong couplings between the spectroscopically active proton-tr…