4.7 Article

Simulating polarizable molecular ionic liquids with Drude oscillators

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Polarization effects in molecular dynamics simulations of glass-formers Ca(NO3)2•nH2O, n=4, 6, and 8

Mauro C. C. Ribeiro

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Using fit functions in computational dielectric spectroscopy

Christian Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties

Florian Dommert et al.

JOURNAL OF MOLECULAR LIQUIDS (2010)

Article Biochemistry & Molecular Biology

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers

Christopher M. Baker et al.

JOURNAL OF MOLECULAR MODELING (2010)

Article Chemistry, Physical

On the dielectric conductivity of molecular ionic liquids

Christian Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Solvation dynamics in ionic fluids: An extended Debye-Huumlckel dielectric continuum model

Xueyu Song

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Review Chemistry, Physical

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

Oleg Borodin

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

The influence of electrostatic forces on the structure and dynamics of molecular ionic liquids

C. Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

On the computation and contribution of conductivity in molecular ionic liquids

C. Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Understanding the dielectric properties of liquid amides from a polarizable force field

Edward Harder et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Chemistry, Physical

On the collective network of ionic liquid/water mixtures.: I.: Orientational structure

C. Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Molecular dynamics study of conductivity of ionic liquids:: The Kohlrausch law

Jan Picalek et al.

JOURNAL OF MOLECULAR LIQUIDS (2007)

Article Chemistry, Physical

Effects of solute electronic polarizability on solvation in a room-temperature ionic liquid

Daun Jeong et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Multidisciplinary

The structure of imidazolium-based ionic liquids: Insights from ion-pair interactions

Patricia A. Hunt et al.

AUSTRALIAN JOURNAL OF CHEMISTRY (2007)

Article Chemistry, Physical

Simulation studies of ionic liquids:: Orientational correlations and static dielectric properties

C. Schroeder et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Simulation studies of the protein-water interface.: II.: Properties at the mesoscopic resolution

T. Rudas et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

The simulation of imidazolium-based ionic liquids

PA Hunt

MOLECULAR SIMULATION (2006)

Review Computer Science, Interdisciplinary Applications

Accounting for polarization in molecular simulation

HB Yu et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Chemistry, Physical

Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride

M Bühl et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

Ab initio molecular dynamics simulation of a room temperature ionic liquid

MG Del Pópolo et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

Determination of electrostatic parameters for a polarizable force field based on the classical Drude oscillator

VM Anisimov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Modeling ionic liquids using a systematic all-atom force field

JNC Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

A refined force field for molecular simulation of imidazolium-based ionic liquids

ZP Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Letter Chemistry, Physical

Molecular dynamics simulation of ionic liquids:: The effect of electronic polarizability

TY Yan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Correction Chemistry, Physical

Modeling ionic liquids using a systematic all-atom force field (vol 104B, pg 2038, 2004)

JNC Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Molecular force field for ionic liquids composed of triflate or bistriflylimide anions

JNC Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Properties of ionic liquid solvents for catalysis

JS Wilkes

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2004)

Article Chemistry, Multidisciplinary

Ionic liquids - An overview

SA Forsyth et al.

AUSTRALIAN JOURNAL OF CHEMISTRY (2004)

Article Chemistry, Physical

A simple polarizable model of water based on classical Drude oscillators

G Lamoureux et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Development of a simple, self-consistent polarizable model for liquid water

HB Yu et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate

TI Morrow et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Physical

Intermolecular potentials for simulations of liquid imidazolium salts

CG Hanke et al.

MOLECULAR PHYSICS (2001)

Article Chemistry, Physical

Molecular dynamics simulations of water with novel shell-model potentials

PJ van Maaren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)