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Journal of the American Chemical Society|August 11, 2005
Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttleMarco De Vivo, Bernd Ensing, Michael L KleinJournal of the American Chemical Society|March 6, 2003
Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanismBin Chen, J Ilja Siepmann, Michael L KleinChemical Communications (Cambridge, England)|July 18, 2008
Modelling room temperature ionic liquidsB L Bhargava, Sundaram Balasubramanian, Michael L KleinNature Materials|August 10, 2004
Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamicsGoundla Srinivas, Dennis E Discher, Michael L KleinThe Journal of Physical Chemistry. B|November 3, 2006
Gemini surfactants at the air/water interface: a fully atomistic molecular dynamics studyEkta Khurana, Steven O Nielsen, Michael L KleinThe Journal of Physical Chemistry. B|July 22, 2011
Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamicsB L Bhargava, Yoshiro Yasaka, Michael L KleinThe Journal of Physical Chemistry. A|July 13, 2006
Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable modelsBin Chen, J Ilja Siepmann, Michael L KleinNano Letters|September 26, 2014
Hapticity-dependent charge transport through carbodithioate-terminated [5,15-bis(phenylethynyl)porphinato]zinc(II) complexes in metal-molecule-metal junctionsZhihai Li, Manuel Smeu, Tae-Hong Park, et al.Physical Review Letters|December 20, 2003
Hydrogen bonding in waterBin Chen, Ivaylo Ivanov, Michael L Klein, et al.Journal of Chemical Theory and Computation|November 29, 2015
Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective VariablesJérome Hénin, Giacomo Fiorin, Christophe Chipot, et al.Pageof 43