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The Journal of Chemical Physics|August 20, 2005
A new molecular-dynamics based approach for molecular crystal structure searchV Buch, R Martonák, M ParrinelloThe Journal of Chemical Physics|April 26, 2005
Evolution of the structure of amorphous ice: from low-density amorphous through high-density amorphous to very high-density amorphous iceR Martonák, D Donadio, M ParrinelloPhysical Review Letters|July 13, 2004
Polyamorphism of ice at low temperatures from constant-pressure simulationsR Martonák, D Donadio, M ParrinelloThe Journal of Chemical Physics|June 16, 2006
Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphsV Buch, R Martonák, M ParrinelloThe Journal of Chemical Physics|April 2, 2009
Pressure-induced structural phase transitions in CdSe: a metadynamics studyClive Bealing, Roman Martonák, Carla MolteniPhysical Review Letters|March 14, 2003
Predicting crystal structures: the Parrinello-Rahman method revisitedR Martonák, A Laio, M ParrinelloPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|December 17, 2004
Quantum annealing of the traveling-salesman problemRoman Martonák, Giuseppe E Santoro, Erio TosattiThe Journal of Chemical Physics|May 27, 2009
Structural transformations in carbon under extreme pressure: beyond diamondJian Sun, Dennis D Klug, Roman MartonákPhysical Review Letters|June 4, 2008
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potentialJörg Behler, Roman Martonák, Davide Donadio, et al.Physical Chemistry Chemical Physics : PCCP|June 15, 2010
Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor informationClive Bealing, Giorgia Fugallo, Roman Martonák, et al.Pageof 2