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Physical Review Letters|November 22, 2002
Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular unitsTatsuki Oda, Alfredo PasquarelloPhysical Review Letters|September 16, 2000
Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) centerStirling, Pasquarello, Charlier, et al.The Journal of Chemical Physics|March 16, 2020
Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationshipPatrick Gono, Alfredo PasquarelloPhysical Chemistry Chemical Physics : PCCP|November 29, 2018
Reactivity and energy level of a localized hole in liquid waterFrancesco Ambrosio, Alfredo PasquarelloJournal of Physics. Condensed Matter : an Institute of Physics Journal|November 14, 2017
Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamicsAssil Bouzid, Alfredo PasquarelloJournal of Physics. Condensed Matter : an Institute of Physics Journal|October 13, 2016
Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional studyDavide Colleoni, Alfredo PasquarelloJournal of Chemical Theory and Computation|March 3, 2017
Redox Levels through Constant Fermi-Level ab Initio Molecular DynamicsAssil Bouzid, Alfredo PasquarelloThe Journal of Chemical Physics|January 15, 2021
High-performance NiOOH/FeOOH electrode for OER catalysisPatrick Gono, Alfredo PasquarelloThe Journal of Chemical Physics|April 20, 2005
Ab initio molecular dynamics of liquid hydrogen chlorideVincent Dubois, Alfredo PasquarelloPhysical Review Letters|December 31, 2005
Infrared spectra at surfaces and interfaces from first principles: evolution of the spectra across the Si(100)-SiO2 interfaceFeliciano Giustino, Alfredo PasquarelloPageof 50