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Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian

Molecular physics, 2018-11, Vol.116 (21-22), p.3114-3120

Sprik, M.

2018

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The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation

Journal of physics. Condensed matter, 2014-06, Vol.26 (24), p.244108-244108

2014

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Continuum model of the simple dielectric fluid: consistency between density based and continuum mechanics methods

Molecular physics, 2021-10, Vol.119 (19-20)

Sprik, M.

2021

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Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction

Theoretical chemistry accounts, 2006-03, Vol.115 (2-3), p.113-126

2006

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Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.772-789

2005

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Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations

Journal of physical chemistry. C, 2008-12, Vol.112 (48), p.18832-18839

2008

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Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

The Journal of chemical physics, 1995-07, Vol.103 (1), p.150-161

1995

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Ab Initio Molecular Dynamics Study of the Hydration of a Sodium Smectite Clay

The journal of physical chemistry. B, 2003-04, Vol.107 (14), p.3251-3256

2003

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Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared

The Journal of chemical physics, 2001-08, Vol.115 (8), p.3454-3468

2001

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Ab initio liquid water

The Journal of chemical physics, 1993-12, Vol.99 (11), p.9080-9089

1993

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Estimating pKa Values for Pentaoxyphosphoranes

Journal of the American Chemical Society, 2002-06, Vol.124 (23), p.6594-6599

2002

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The electric double layer at a rutile TiO 2 water interface modelled using density functional theory based molecular dynamics simulation

Journal of physics. Condensed matter, 2014-06, Vol.26 (24), p.244108

2014

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The electric double layer at a rutile TiO sub(2) water interface modelled using density functional theory based molecular dynamics simulation

Journal of physics. Condensed matter, 2014-06, Vol.26 (24), p.1-11

2014

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The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14515-14515

2005

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Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil

The journal of physical chemistry. B, 2003-09, Vol.107 (38), p.10344-10358

2003

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Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation

The Journal of chemical physics, 2000-01, Vol.112 (1), p.311-322

2000

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Free energy from constrained molecular dynamics

The Journal of chemical physics, 1998-11, Vol.109 (18), p.7737-7744

1998

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Properties of supercritical water: an ab initio simulation

Chemical physics letters, 1994-07, Vol.223 (5), p.411-415

1994

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Computation of the pK of liquid water using coordination constraints

Chemical physics, 2000-08, Vol.258 (2-3), p.139-150

Sprik, Michiel

2000

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A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods

Physical chemistry chemical physics : PCCP, 2005-04, Vol.7 (7), p.1363-1367

2005

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Ab Initio Molecular Dynamics Simulation of the Aqueous Ru2+/Ru3+ Redox Reaction: The Marcus Perspective

The journal of physical chemistry. B, 2005-04, Vol.109 (14), p.6793-6804

2005

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Electronic control of reactivity using density functional perturbation methods

Chemical physics letters, 2002-11, Vol.365 (3), p.305-312

2002

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Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction

Journal of the American Chemical Society, 2004-03, Vol.126 (12), p.3928-3938

2004

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Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

The Journal of chemical physics, 2003-12, Vol.119 (23), p.12417-12431

2003

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Structure of Hydrophilic Self-Assembled Monolayers: A Combined Scanning Tunneling Microscopy and Computer Simulation Study

Langmuir, 1994-11, Vol.10 (11), p.4116-4130

1994

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Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian

The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation

Continuum model of the simple dielectric fluid: consistency between density based and continuum mechanics methods

Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction

Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

Ab Initio Molecular Dynamics Study of the Hydration of a Sodium Smectite Clay

Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared

Ab initio liquid water

Estimating pKa Values for Pentaoxyphosphoranes

The electric double layer at a rutile TiO 2 water interface modelled using density functional theory based molecular dynamics simulation

The electric double layer at a rutile TiO sub(2) water interface modelled using density functional theory based molecular dynamics simulation

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil

Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation

Free energy from constrained molecular dynamics

Properties of supercritical water: an ab initio simulation

Computation of the pK of liquid water using coordination constraints

A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods

Ab Initio Molecular Dynamics Simulation of the Aqueous Ru2+/Ru3+ Redox Reaction: The Marcus Perspective

Electronic control of reactivity using density functional perturbation methods

Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction

Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

Structure of Hydrophilic Self-Assembled Monolayers: A Combined Scanning Tunneling Microscopy and Computer Simulation Study

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