Scoring multipole electrostatics in condensed-phase atomistic simulations.
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Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion.Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study.Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
P2860
Scoring multipole electrostatics in condensed-phase atomistic simulations.
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2013 nî lūn-bûn
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name
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@en
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@nl
type
label
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@en
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@nl
prefLabel
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@en
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@nl
P2093
P356
P1476
Scoring multipole electrostatics in condensed-phase atomistic simulations.
@en
P2093
Elisa S Nogueira
Fabien W Monnard
Markus Meuwly
Thomas R Ward
P304
P356
10.1021/JP400593C
P407
P577
2013-04-25T00:00:00Z