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Mike C Payne

Showing results (11-20 of 36) with videos related to

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Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 19, 2020
Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008<i>J. Phys.: Condens. Matter</i><b>20</b>064209)Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
The Journal of Chemical Physics|April 20, 2005
Introducing ONETEP: linear-scaling density functional simulations on parallel computersChris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|June 23, 2011
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP codeChris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
Journal of Computational Chemistry|October 16, 2012
Natural bond orbital analysis in the ONETEP code: applications to large protein systemsLouis P Lee, Daniel J Cole, Mike C Payne, et al.
The Journal of Chemical Physics|December 7, 2007
Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bondingDaniel J Cole, Mike C Payne, Gábor Csányi, et al.
Journal of Chemical Theory and Computation|April 9, 2016
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningDaniel J Cole, Jonah Z Vilseck, Julian Tirado-Rives, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 9, 2013
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein moleculesGreg Lever, Daniel J Cole, Nicholas D M Hine, et al.
Journal of Chemical Theory and Computation|July 30, 2013
Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density PartitioningLouis P Lee, Daniel J Cole, Chris-Kriton Skylaris, et al.
Journal of Molecular Graphics & Modelling|June 24, 2014
Constrained geometric simulation of the nicotinic acetylcholine receptorWilliam J Belfield, Daniel J Cole, Ian L Martin, et al.
The Journal of Physical Chemistry. B|April 4, 2009
Evaluating boundary dependent errors in QM/MM simulationsIván Solt, Petr Kulhánek, István Simon, et al.
Pageof 4

Showing results (11-20 of 36) with videos related to

Sort By:
Pageof 4
Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 19, 2020
Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008<i>J. Phys.: Condens. Matter</i><b>20</b>064209)Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
The Journal of Chemical Physics|April 20, 2005
Introducing ONETEP: linear-scaling density functional simulations on parallel computersChris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|June 23, 2011
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP codeChris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, et al.
Journal of Computational Chemistry|October 16, 2012
Natural bond orbital analysis in the ONETEP code: applications to large protein systemsLouis P Lee, Daniel J Cole, Mike C Payne, et al.
The Journal of Chemical Physics|December 7, 2007
Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bondingDaniel J Cole, Mike C Payne, Gábor Csányi, et al.
Journal of Chemical Theory and Computation|April 9, 2016
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningDaniel J Cole, Jonah Z Vilseck, Julian Tirado-Rives, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 9, 2013
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein moleculesGreg Lever, Daniel J Cole, Nicholas D M Hine, et al.
Journal of Chemical Theory and Computation|July 30, 2013
Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density PartitioningLouis P Lee, Daniel J Cole, Chris-Kriton Skylaris, et al.
Journal of Molecular Graphics & Modelling|June 24, 2014
Constrained geometric simulation of the nicotinic acetylcholine receptorWilliam J Belfield, Daniel J Cole, Ian L Martin, et al.
The Journal of Physical Chemistry. B|April 4, 2009
Evaluating boundary dependent errors in QM/MM simulationsIván Solt, Petr Kulhánek, István Simon, et al.
Pageof 4