239 citations
- Centre National de la Recherche ScientifiqueFR6 papers
- Université de MontpellierFR5 papers
- Heidelberg UniversityDE2 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
7 papers
Lipid thermodynamics : melting is molecular
Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva +5
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the e…
A possible mechanism of ultrafast amorphization in phase-change memory alloys: an ion slingshot from the crystalline to amorphous position
A. V. Kolobov, A. S. Mishchenko, P. Fons +2
We propose that the driving force of an ultrafast crystalline-to-amorphous transition in phase-change memory alloys are strained bonds existing in the (metastable) crystalline phas…
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…
Study of the influence of the molecular organization on single-layer OLEDs' performances
Laurent Aubouy, Philippe Gerbier, Christian Guérin +3
The authors synthesized three new silole derivs. with incrementally flexible structure to tune their packing ability and therefore study the influence of the mol. organization in s…
Evidence of environmental strains on charge injection in silole based organic light emitting diodes
Nolwenn Huby, Lionel Hirsch, Laurent Aubouy +4
Using d. functional theory (DFT) computations, the authors demonstrated a substantial skeletal relaxation when the structure of 2,5-bis-[4-anthracene-9-yl-phenyl]-1,1-dimethyl-3,4-…
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…