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Water–Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions

The journal of physical chemistry. B, 2015-07, Vol.119 (27), p.8593-8599

2015

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MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl

Journal of molecular liquids, 2022-08, Vol.359, p.119252, Article 119252

2022

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Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224505-224505

2015

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Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol

Journal of molecular liquids, 2019-07, Vol.285, p.526-534

2019

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Modeling the THF clathrate hydrate dynamics by combining molecular dynamics and quasi-elastic neutron scattering

Chemical physics, 2017-10, Vol.496, p.24-34

2017

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Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl

Journal of physical chemistry. C, 2021-06, Vol.125 (23), p.12837-12847

2021

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Molecular Dynamics Simulations of Quinoline in the Liquid Phase

The journal of physical chemistry. B, 2012-05, Vol.116 (19), p.5719-5728

2012

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Molecular dynamics simulation and X—ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase

Journal of molecular liquids, 2001-07, Vol.92 (3), p.201-216

2001

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Molecular Dynamics simulations of liquid isoquinoline as a function of temperature

Chemical physics, 2012-10, Vol.407, p.29-38

2012

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Molecular Dynamics Simulation of Li+BF4 - in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-02, Vol.102 (7), p.1055-1061

1998

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MD simulation of the dynamics of chlorocyclohexane guest molecules in the thiourea inclusion compound

Chemical physics, 2003-08, Vol.292 (2), p.201-216

2003

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Combining extended x-ray absorption fine structure with numerical simulations for disordered systems

Journal of physics. Condensed matter, 2005-02, Vol.17 (5), p.S145-157

2005

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Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol

Journal of molecular liquids, 2006-10, Vol.129 (1), p.101-107

2006

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RESEARCH NOTE Static dielectric constant of the polarizable NCC water model

Molecular physics, 1998-06, Vol.94 (3), p.577-579

JEAN-CHRISTOPHE SOETENS MARILIA T. C. MARTINS COSTA CLAUDE MILLOT

1998

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Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-01, Vol.102 (4), p.754-770

1998

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Accommodation of ethanol, acetone and benzaldehyde by the liquid–vapor interface of water: A molecular dynamics study

Chemical physics, 2006-09, Vol.327 (2), p.512-517

2006

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Bringing together fundamental and applied science: The supercritical fluids route

Journal of molecular liquids, 2006-04, Vol.125 (2), p.88-99

2006

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Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

Journal of molecular liquids, 2006-10, Vol.129 (1), p.80-85

2006

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Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water

The journal of physical chemistry. B, 1997-12, Vol.101 (50), p.10910-10917

1997

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The static dielectric constant and molecular geometries in ambient water studied by reverse Monte Carlo simulations

Physica A, 2003-05, Vol.323, p.42-50

2003

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Determination of Distributed Polarizabilities from a Statistical Analysis of Induction Energies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-02, Vol.104 (6), p.1293-1303

2000

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Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water

Chemical physics letters, 1995-03, Vol.235 (1), p.22-30

1995

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Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound

Chemical physics, 2000-11, Vol.261 (1), p.125-135

2000

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A generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: Comparisons with computer simulations

Journal of molecular liquids, 2000-11, Vol.88 (2), p.209-228

2000

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Static Dielectric Constant of the Polarizable Stockmayer Fluid. Comparison of the Lattice Summation and Reaction Field Methods

Molecular simulation, 1997-01, Vol.18 (6), p.367-383

1997

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Water–Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions

MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl

Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution

Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol

Modeling the THF clathrate hydrate dynamics by combining molecular dynamics and quasi-elastic neutron scattering

Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl

Molecular Dynamics Simulations of Quinoline in the Liquid Phase

Molecular dynamics simulation and X—ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase

Molecular Dynamics simulations of liquid isoquinoline as a function of temperature

Molecular Dynamics Simulation of Li+BF4 - in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

MD simulation of the dynamics of chlorocyclohexane guest molecules in the thiourea inclusion compound

Combining extended x-ray absorption fine structure with numerical simulations for disordered systems

Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol

RESEARCH NOTE Static dielectric constant of the polarizable NCC water model

Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties

Accommodation of ethanol, acetone and benzaldehyde by the liquid–vapor interface of water: A molecular dynamics study

Bringing together fundamental and applied science: The supercritical fluids route

Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water

The static dielectric constant and molecular geometries in ambient water studied by reverse Monte Carlo simulations

Determination of Distributed Polarizabilities from a Statistical Analysis of Induction Energies

Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water

Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound

A generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: Comparisons with computer simulations

Static Dielectric Constant of the Polarizable Stockmayer Fluid. Comparison of the Lattice Summation and Reaction Field Methods

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