Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.
about
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesPolarizable molecular dynamics in a polarizable continuum solventComputation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.A new discretization for the polarizable continuum model within the domain decomposition paradigm.The mechanism of enantioselective ketone reduction with Noyori and Noyori-Ikariya bifunctional catalysts.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Perspective: Polarizable continuum models for quantum-mechanical descriptions
P2860
Q36514303-D370F9F9-EF77-40EE-A9EC-4596E9A8DC3CQ42599819-9FC8CCFD-642E-4FA9-9A73-40F7C3492761Q47245332-7936F3EE-DC6A-4354-8267-247D58C5D439Q50718238-48841059-8DE6-4C04-BF9B-CDF1D93DD5C0Q53624482-A4B80EAF-26A1-488E-B542-4649F1847BEAQ54219744-DC050F57-AC0D-49DF-BAA7-2B5E3D79D222Q57278550-B3521FED-BEEA-46CD-8717-9CFDE3BA28C8
P2860
Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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name
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@en
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@nl
type
label
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@en
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@nl
prefLabel
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@en
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@nl
P2093
P2860
P50
P356
P1476
Quantum, classical, and hybrid ...... COSMO linear scaling strategy.
@en
P2093
Eric Cancès
Giovanni Scalmani
Jean-Philip Piquemal
Michael J Frisch
Yvon Maday
P2860
P304
P356
10.1063/1.4901304
P407
P577
2014-11-01T00:00:00Z