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Physical Review Letters|February 21, 2006
Huge excitonic effects in layered hexagonal boron nitrideB Arnaud, S Lebègue, P Rabiller, et al.Proceedings of the National Academy of Sciences of the United States of America|October 17, 2008
Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theoryD Y Kim, R H Scheicher, S Lebègue, et al.Acta Crystallographica. Section A, Foundations of Crystallography|June 18, 2010
Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamondH Svendsen, J Overgaard, R Busselez, et al.The Journal of Chemical Physics|December 24, 2025
On entropy driven spin crossover in pristine and fluorinated Fe(phenanthroline)2(NCS)2: Insight from DFTR Pasquier, M AlouaniThe Journal of Physical Chemistry Letters|August 13, 2015
Two-Dimensional Indium Selenides Compounds: An Ab Initio StudyL Debbichi, O Eriksson, S LebègueThe Journal of Physical Chemistry. A|May 16, 2015
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic SolidsS Appalakondaiah, G Vaitheeswaran, S LebègueThe Journal of Chemical Physics|May 17, 2013
A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethaneS Appalakondaiah, G Vaitheeswaran, S LebègueThe Journal of Chemical Physics|January 14, 2014
Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculationsS Appalakondaiah, G Vaitheeswaran, S LebègueJournal of Physics. Condensed Matter : an Institute of Physics Journal|October 15, 2013
Dispersion corrections in graphenic systems: a simple and effective model of bindingTim Gould, S Lebègue, John F DobsonThe Journal of Chemical Physics|September 24, 2017
An ab initio study of the electronic structure of indium and gallium chalcogenide bilayersT Ayadi, L Debbichi, M Said, et al.Pageof 15