Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Dmitry Bedrov; Jean-Philip Piquemal; Oleg Borodin; Alexander D. MacKerell; Benoit Roux; Christian Schroeder

doi:10.1021/acs.chemrev.8b00763

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Dmitry Bedrov (Korresp. Autor*in), Jean-Philip Piquemal, Oleg Borodin, Alexander D. MacKerell, Benoit Roux, Christian Schroeder (Korresp. Autor*in)

Institut für Computergestützte Biologische Chemie

Veröffentlichungen: Beitrag in Fachzeitschrift › Review › Peer Reviewed

Originalsprache	Englisch
Seiten (von - bis)	7940-7995
Seitenumfang	56
Fachzeitschrift	Chemical Reviews
Jahrgang	119
Ausgabenummer	13
DOIs	https://doi.org/10.1021/acs.chemrev.8b00763
Publikationsstatus	Veröffentlicht - 10 Juli 2019

ÖFOS 2012

102009 Computersimulation

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10.1021/acs.chemrev.8b00763

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title = "Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields",

keywords = "INTERMOLECULAR POTENTIAL FUNCTIONS, DISTRIBUTED MULTIPOLE ANALYSIS, CLASSICAL DRUDE OSCILLATORS, FLUCTUATING CHARGE MODEL, LENNARD-JONES PARAMETERS, MONTE-CARLO SIMULATIONS, AB-INITIO, WATER MODELS, TRANSPORT-PROPERTIES, ENERGY-STORAGE",

author = "Dmitry Bedrov and Jean-Philip Piquemal and Oleg Borodin and MacKerell, {Alexander D.} and Benoit Roux and Christian Schroeder",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

month = jul,

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doi = "10.1021/acs.chemrev.8b00763",

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AU - Bedrov, Dmitry

AU - Piquemal, Jean-Philip

AU - Borodin, Oleg

AU - MacKerell, Alexander D.

AU - Roux, Benoit

AU - Schroeder, Christian

PY - 2019/7/10

Y1 - 2019/7/10

KW - INTERMOLECULAR POTENTIAL FUNCTIONS

KW - DISTRIBUTED MULTIPOLE ANALYSIS

KW - CLASSICAL DRUDE OSCILLATORS

KW - FLUCTUATING CHARGE MODEL

KW - LENNARD-JONES PARAMETERS

KW - MONTE-CARLO SIMULATIONS

KW - AB-INITIO

KW - WATER MODELS

KW - TRANSPORT-PROPERTIES

KW - ENERGY-STORAGE

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U2 - 10.1021/acs.chemrev.8b00763

DO - 10.1021/acs.chemrev.8b00763

M3 - Review

SN - 0009-2665

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SP - 7940

EP - 7995

JO - Chemical Reviews

JF - Chemical Reviews

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