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The Journal of Chemical Physics|May 12, 2009
Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-bandC Cazorla, D Alfè, M J GillanThe Journal of Chemical Physics|July 20, 2011
The kinetics of homogeneous melting beyond the limit of superheatingD Alfè, C Cazorla, M J GillanThe Journal of Chemical Physics|May 26, 2007
Ab initio melting curve of molybdenum by the phase coexistence methodC Cazorla, M J Gillan, S Taioli, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|June 22, 2011
Absolute rate of thermal desorption from first-principles simulationD Alfè, M J GillanThe Journal of Chemical Physics|August 7, 2010
Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effectsD Alfè, M J GillanThe Journal of Chemical Physics|September 25, 2007
Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverageD Alfè, M J GillanPhysical Chemistry Chemical Physics : PCCP|January 5, 2007
Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydrideF R Manby, D Alfè, M J GillanThe Journal of Chemical Physics|September 17, 2015
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculationsM J Gillan, D Alfè, F R ManbyThe Journal of Chemical Physics|July 23, 2004
Ab initio melting curve of copper by the phase coexistence approachL Vocadlo, D Alfè, G D Price, et al.The Journal of Chemical Physics|June 21, 2013
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid waterD Alfè, A P Bartók, G Csányi, et al.Pageof 7