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Journal of Chemical Theory and Computation|November 19, 2015
Probing the Unfolded Configurations of a β-Hairpin Using Sketch-MapAlbert Ardevol, Gareth A Tribello, Michele Ceriotti, et al.Physical Review Letters|January 6, 2023
Liquid-Liquid Transition in Water from First PrinciplesThomas E Gartner, Pablo M Piaggi, Roberto Car, et al.The Journal of Chemical Physics|May 6, 2006
A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silicaFederico Zipoli, Teodoro Laino, Alessandro Laio, et al.Proceedings of the National Academy of Sciences of the United States of America|December 11, 2014
Molecular-dynamics simulations of urea nucleation from aqueous solutionMatteo Salvalaglio, Claudio Perego, Federico Giberti, et al.The Journal of Chemical Physics|October 5, 2010
Efficient stochastic thermostatting of path integral molecular dynamicsMichele Ceriotti, Michele Parrinello, Thomas E Markland, et al.The Journal of Physical Chemistry. A|January 5, 2007
Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theoryYves A Mantz, Francesco Luigi Gervasio, Teodoro Laino, et al.The Journal of Chemical Physics|July 23, 2004
Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matchingSergei Izvekov, Michele Parrinello, Christian J Burnham, et al.Journal of Chemical Theory and Computation|October 4, 2022
Rare Event Kinetics from Adaptive Bias Enhanced SamplingDhiman Ray, Narjes Ansari, Valerio Rizzi, et al.Physical Review Letters|March 16, 2007
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamicsThomas D Kühne, Matthias Krack, Fawzi R Mohamed, et al.Chemical Science|October 3, 2017
Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separationAydin Ozcan, Claudio Perego, Matteo Salvalaglio, et al.Pageof 28