Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid.
about
Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments.Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride.Simulating polarizable molecular ionic liquids with Drude oscillators.A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems.Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional.Communication: Hybrid ensembles for improved force matching.Ionic liquids: just Molten salts after all?Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].Atomic charges of sulfur in ionic liquids: experiments and calculations.Effects of polarizability on the structural and thermodynamics properties of [Cnmim][Gly] ionic liquids (n = 1-4) using EEM/MM molecular dynamic simulations.The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids.A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field.The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate.Developing accurate molecular mechanics force fields for conjugated molecular systems.Molecular electrostatic properties of ions in an ionic liquidComputational approaches to understanding reaction outcomes of organic processes in ionic liquids
P2860
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P2860
Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid.
description
2006 nî lūn-bûn
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2006 թուականի Մարտին հրատարակուած գիտական յօդուած
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2006 թվականի մարտին հրատարակված գիտական հոդված
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2006年の論文
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2006年論文
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2006年論文
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2006年論文
@zh-hk
2006年論文
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2006年論文
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2006年论文
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name
Development of complex classic ...... room-temperature ionic liquid.
@ast
Development of complex classic ...... room-temperature ionic liquid.
@en
type
label
Development of complex classic ...... room-temperature ionic liquid.
@ast
Development of complex classic ...... room-temperature ionic liquid.
@en
prefLabel
Development of complex classic ...... room-temperature ionic liquid.
@ast
Development of complex classic ...... room-temperature ionic liquid.
@en
P356
P1476
Development of complex classic ...... room-temperature ionic liquid.
@en
P2093
Mario G Del Pópolo
Tristan G A Youngs
P304
P356
10.1021/JP056931K
P407
P577
2006-03-01T00:00:00Z