Michiel Sprik

发表

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

Electrochemistry in a very small cell: A computational approach.

Michiel Sprik, Jochen Blumberger, Y Tateyama, 2005 .

PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach

Michiel Sprik, Ivano Tavernelli, Jochen Blumberger, 2006 .

Ab initio molecular dynamics simulation of redox reactions in solution

Michiel Sprik, Yoshitaka Tateyama, Jochen Blumberger, 2005, Comput. Phys. Commun..

Alignment of electronic energy levels at electrochemical interfaces.

Michiel Sprik, Jun Cheng, Jun Cheng, 2012, Physical chemistry chemical physics : PCCP.

Ordering of fractional monolayers of H2O on Ni(110)

J. Ilja Siepmann, Michiel Sprik, J. I. Siepmann, 1992 .

A density‐functional study of the intermolecular interactions of benzene

Michiel Sprik, Evert Jan Meijer, E. Meijer, 1996 .

Coordination numbers as reaction coordinates in constrained molecular dynamics

Michiel Sprik, M. Sprik, 1998 .

Hydrogen bonding and the static dielectric constant in liquid water

Michiel Sprik, M. Sprik, 1991 .

Modeling the orientational ordering transition in solid fullerene (C60)

Michiel Sprik, Ailan Cheng, Michael L. Klein, 1992 .

The Silica-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties.

Michiel Sprik, Marie-Pierre Gaigeot, M. Sulpizi, 2012, Journal of chemical theory and computation.

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

Joost VandeVondele, Michiel Sprik, J. VandeVondele, 2005, Physical chemistry chemical physics : PCCP.

Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules

Michiel Sprik, Michael L. Klein, John C. Shelley, 1993 .

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.

Joost VandeVondele, Michiel Sprik, J. VandeVondele, 2009, Journal of the American Chemical Society.

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

Joost VandeVondele, Michiel Sprik, Fawzi Mohamed, 2005, The Journal of chemical physics.

Ab initio molecular dynamics for molecules with variable numbers of electrons.

Michiel Sprik, Ivano Tavernelli, Rodolphe Vuilleumier, 2002, Physical review letters.

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

Michiel Sprik, Jochen Blumberger, J. Blumberger, 2006 .

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Bin Chen, Matthew J. McGrath, J. Ilja Siepmann, 2004 .

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

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water.

Joost VandeVondele, Michiel Sprik, Jun Cheng, 2012, The journal of physical chemistry letters.

Free energy from constrained molecular dynamics

Michiel Sprik, Giovanni Ciccotti, G. Ciccotti, 1998 .

A polarizable model for water using distributed charge sites

Michiel Sprik, Michael L. Klein, M. Klein, 1988 .

New generalized gradient approximation functionals

Michiel Sprik, A. Daniel Boese, Nicholas C. Handy, 2000 .

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

Michiel Sprik, Jürg Hutter, Leonardo Bernasconi, 2003 .

COMPUTER-SIMULATION OF THE DYNAMICS OF INDUCED POLARIZATION FLUCTUATIONS IN WATER

Michiel Sprik, M. Sprik, 1991 .

Redox potentials and acidity constants from density functional theory based molecular dynamics.

Joost VandeVondele, Michiel Sprik, Jun Cheng, 2014, Accounts of chemical research.

Influence of surface topology and electrostatic potential on water/electrode systems

J. Ilja Siepmann, Michiel Sprik, J. I. Siepmann, 1995 .

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals

Michiel Sprik, Michele Parrinello, Jürg Hutter, 1996 .

Calculation of redox properties: understanding short- and long-range effects in rubredoxin.

Joost VandeVondele, Michiel Sprik, Paolo Carloni, 2007, The journal of physical chemistry. B.

Solvent polarization and hydration of the chlorine anion

Michiel Sprik, Michael L. Klein, Kyoko Watanabe, 1990 .

Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Michiel Sprik, Jürg Hutter, Leonardo Bernasconi, 2004 .

Calculation of the molar volume of electron solvation in liquid ammonia

Michiel Sprik, Michael L. Klein, Massimo Marchi, 1990 .

DENSITY FUNCTIONAL THEORY-BASED MOLECULAR DYNAMICS SIMULATION OF ACID-CATALYZED CHEMICAL REACTIONS IN LIQUID TRIOXANE

Alessandro Curioni, Michiel Sprik, Michele Parrinello, 1997 .

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics.

Michiel Sprik, Jun Cheng, Jun Cheng, 2010, Journal of chemical theory and computation.

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

Michiel Sprik, Ivano Tavernelli, Jochen Blumberger, 2006, The Journal of chemical physics.

Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.

Michiel Sprik, Jochen Blumberger, J. Blumberger, 2005, The journal of physical chemistry. B.