M. Sprik

发表

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

E. Boek, M. Sprik, 2003 .

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.

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation.

J. Blumberger, M. Sulpizi, F. Costanzo, 2011, Journal of chemical theory and computation.

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.

Liquid Water from First Principles: Investigation of Different Sampling Approaches

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

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

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

Free energy from constrained molecular dynamics

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

Conformational and orientational order and disorder in solid polytetrafluoroethylene

M. Klein, U. Rothlisberger, M. Sprik, 1999 .

Free Energy of Oxidation of Metal Aqua Ions by an Enforced Change of Coordination

J. Blumberger, M. Sprik, 2004 .

Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications.

E. Baerends, M. Sprik, L. Bernasconi, 2006, The journal of physical chemistry. B.

AB Initio Molecular Dynamics Simulation of Condensed Molecular Systems

M. Sprik, 1997 .

The torsional potential of perfluoro n-alkanes: a density functional study

M. Klein, K. Laasonen, U. Rothlisberger, 1996 .

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

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

Computing surface acidity constants of proton hopping groups from density functional theory based molecular dynamics: application to SnO2(110)/H2O interface.

Chao Zhang, Jun Cheng, S. Cox, 2020, Journal of chemical theory and computation.

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Jun Cheng, M. Sulpizi, M. Sprik, 2015 .

A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution.

M. Sprik, R. Ayala, 2008, The journal of physical chemistry. B.

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

J. VandeVondele, Jun Cheng, M. Sulpizi, 2012 .

Hydration, acidity and metal complexing of polysulfide species: a first principles molecular dynamics study

Jun Cheng, M. Sprik, Xiandong Liu, 2013 .

Solution Structures and Acidity Constants of Molybdic Acid

Jun Cheng, Xiancai Lu, M. Sprik, 2013 .

Ligand Field Effects on the Aqueous Ru(III)/Ru(II) Redox Couple from an All-Atom Density Functional Theory Perspective.

M. Sprik, R. Ayala, 2006, Journal of chemical theory and computation.

Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.

J. VandeVondele, E. Meijer, R. Lynden-Bell, 2006, The journal of physical chemistry. B.

Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111)

M. Klein, U. Rothlisberger, M. Sprik, 1994 .

Quantum simulation of hydrated electrons

M. Sprik, 1990 .

Adiabatic dynamics of the solvated electron in liquid ammonia

M. Klein, M. Sprik, 1989 .

Study of electron solvation in polar solvents using path integral calculations

R. Impey, M. Klein, M. Sprik, 1986 .

Simulation of an excess electron in a hard sphere fluid

M. Klein, D. Chandler, M. Sprik, 1985 .

Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study

M. Klein, M. Marchi, M. Sprik, 1990 .

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode.

B. Rotenberg, M. Salanne, M. Sprik, 2019, Physical review letters.

Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations

M. Klein, M. Marchi, M. Sprik, 1988 .

Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface

J. VandeVondele, Jun Cheng, M. Sprik, 2014 .

Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory.

J. Geiger, M. May, M. Sprik, 2020, The Journal of chemical physics.

Computational Amperometry of Nanoscale Capacitors in Molecular Simulations.

M. Salanne, M. Sprik, Thomas Dufils, 2021, The journal of physical chemistry letters.

A Density Functional Study of the Addition of Water to SO3 in the Gas Phase and in Aqueous Solution

E. Meijer, M. Sprik, 1998 .

Molecular simulation study of hydrated Na-rectorite.

E. Boek, Xiancai Lu, Jianxi Zhu, 2015, Langmuir : the ACS journal of surfaces and colloids.

Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium

M. Klein, U. Rothlisberger, M. Sprik, 1998 .

Acidity of edge surface sites of montmorillonite and 1 kaolinite 2

Jun Cheng, E. Meijer, Xiancai Lu, 2013 .

Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70

M. Klein, M. Parrinello, M. Sprik, 1992, Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences.

Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine

R. Impey, M. Klein, M. Sprik, 1987 .

Solvent polarization and hydration of the chlorine anion

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

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

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

Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder

M. Klein, U. Rothlisberger, M. Sprik, 1997 .

Solvation of electrons, atoms and ions in liquid ammonia

M. Klein, M. Marchi, M. Sprik, 1988 .

Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron

M. Klein, M. Sprik, 1987 .

Second-order elastic constants for the Lennard-Jones solid

R. Impey, M. Klein, M. Sprik, 1984 .

The isotope effect in the phase diagram of solid methane: I. Proton NMR experiment

M. Sprik, N. Trappeniers, T. Hijmans, 1982 .

The ordering phase transitions in solid methane and the cerium monochalcogenides compared. A test of universality

M. Sprik, N. Trappeniers, T. Hijmans, 1981 .

The orientational relaxation of methane molecules in the solid phase II at low temperatures

M. Sprik, N. Trappeniers, 1980 .

The thermodynamics of discontinuous orientational phase transitions in quantum crystals

A. J. Nijman, M. Sprik, N. Trappeniers, 1979 .

Orientational ordering in solid parahydrogen and orthodeuterium

M. Klein, M. Sprik, 1984 .

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.

Estimating pKa values for pentaoxyphosphoranes.

N. Doltsinis, J. Davies, M. Sprik, 2002, Journal of the American Chemical Society.

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Jun Cheng, Xiancai Lu, M. Sprik, 2014 .

New generalized gradient approximation functionals

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

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.

J. Blumberger, R. Vuilleumier, M. Sprik, 2004, The Journal of chemical physics.

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

I. Tavernelli, Y. Tateyama, J. Blumberger, 2005, The Journal of chemical physics.

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

I. Tavernelli, J. Blumberger, R. Vuilleumier, 2004, Journal of the American Chemical Society.

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation.

M. Sulpizi, M. Sprik, 2008, Physical chemistry chemical physics : PCCP.

The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction

M. Sprik, C. Drechsel-Grau, 2015 .

Ab initio molecular dynamics study of ascorbic acid in aqueous solution

J. VandeVondele, R. Valle, M. Sulpizi, 2007 .

Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water.

A. Morita, M. Sprik, Tomonori Hirano, 2018, Physical chemistry chemical physics : PCCP.

Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

Jun Cheng, Xiancai Lu, M. Sprik, 2013 .

Acidity of edge surface sites of montmorillonite and kaolinite

Jun Cheng, E. Meijer, Xiancai Lu, 2013 .

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

J. L. Suter, E. Boek, M. Sprik, 2008 .

A high pressure NMR study of solid methane II. Coupled and uncoupled relaxation of the zeeman and tunnel system in ordered four spin {1}/{2} systems

A. J. Nijman, M. Sprik, N. Trappeniers, 1980 .

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

Alessandro Curioni, Michiel Sprik, Michele Parrinello, 1997 .

Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations

J. L. Suter, E. Boek, M. Sprik, 2012 .

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

J. Hansen, E. Boek, M. Sprik, 2000 .

Pressure-induced structural and chemical changes of solid HBr

M. Parrinello, K. Terakura, M. Sprik, 1999 .

Free energy calculation of water addition coupled to reduction of aqueous RuO4-.

T. Ohno, Y. Tateyama, J. Blumberger, 2007, The Journal of chemical physics.

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

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

Temperature dependence of interfacial structures and acidity of clay edge surfaces

Jun Cheng, Xiancai Lu, M. Sprik, 2015 .

A polarizable model for water using distributed charge sites

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

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

J. Cheng, M. Sprik, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Absolute acidity of clay edge sites from ab-initio simulations

B. Rotenberg, M. Salanne, M. Sulpizi, 2012 .

Alignment of electronic energy levels at electrochemical interfaces.

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

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode.

R. G. Della Valle, M. Sulpizi, F. Costanzo, 2011, The Journal of chemical physics.

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.

Jun Cheng, M. Sulpizi, M. Sprik, 2009, The Journal of chemical physics.

Computation of the pK of liquid water using coordination constraints

M. Sprik, 2000 .

Coordination numbers as reaction coordinates in constrained molecular dynamics

Michiel Sprik, M. Sprik, 1998 .

Interfacial structures and acidity of edge surfaces of ferruginous smectites

Jun Cheng, Xiancai Lu, M. Sprik, 2015 .

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

R. Vuilleumier, M. Sprik, 2001 .

Molecular dynamics study of electron gas models for liquid water

M. Sprik, D. Barker, 2003 .

Molecular Dynamics Techniques for Complex Molecular Systems

M. Sprik, 1995 .

Effective Pair Potentials and Beyond

M. Sprik, M. Sprik, 1993 .

Hydrogen bonding and the static dielectric constant in liquid water

Michiel Sprik, M. Sprik, 1991 .

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

Michiel Sprik, Michele Parrinello, Jürg Hutter, 1996 .

Erratum: Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron [J. Chem. Phys. 89, 1592 (1988)]

M. Klein, M. Sprik, 1989 .

Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron

M. Klein, M. Sprik, 1988 .

Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations

R. Impey, M. Klein, M. Sprik, 1985 .

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

Michiel Sprik, Jürg Hutter, Leonardo Bernasconi, 2003 .

Cover Picture

W. Andreoni, D. Marx, M. Sprik, 2018, Math. Log. Q..

Molecular model for aqueous ferrous–ferric electron transfer

R. A. Kuharski, J. Bader, R. Impey, 1988 .

Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

N. Doltsinis, M. Sprik, 2000 .

Electric-field-based Poisson-Boltzmann theory: Treating mobile charge as polarization.

M. Sprik, 2020, Physical review. E.

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.

Acidity constants from DFT-based molecular dynamics simulations

M. Sulpizi, M. Sprik, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

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..

Diabatic Electron-Ion Recombination in a Polar Solvent

M. Klein, M. Sprik, 1988 .

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

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Computer simulation of muonium in water

M. Klein, B. Raedt, M. Sprik, 1984 .

Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface

J. VandeVondele, Jun Cheng, M. Sprik, 2015 .

First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties.

M. Sulpizi, F. Costanzo, M. Sprik, 2008, Journal of chemical theory and computation.

From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

J. VandeVondele, M. Sulpizi, M. Sprik, 2006, Angewandte Chemie.

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

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

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.

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.

M. Salanne, M. Sulpizi, M. Gaigeot, 2013, The journal of physical chemistry letters.

Aligning electronic energy levels at the TiO2/H2O interface

Jun Cheng, M. Sprik, 2010 .

On the position of the highest occupied molecular orbital in aqueous solutions of simple ions.

P. Hunt, M. Sprik, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

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

Simulation of the cubic to orthorhombic phase transition in potassium cyanide

R. Impey, M. Klein, M. Sprik, 1985 .

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

M. Sprik, 2018 .

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.

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

Michiel Sprik, M. Sprik, 1991 .

Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations

Jun Cheng, M. Koper, M. Sprik, 2014 .

Ab initio molecular dynamics of ion solvation. The case of Be2+ in water

M. Parrinello, D. Marx, M. Sprik, 1997 .

Properties of supercritical water: an ab initio simulation

M. Parrinello, M. Sprik, E. Fois, 1994 .

Modeling the orientational ordering transition in solid fullerene (C60)

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

Ab initio simulations of water and water ions

M. Parrinello, K. Laasonen, M. Tuckerman, 1994 .

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

M. Gaigeot, R. Vuilleumier, D. Borgis, 2005, Journal of chemical theory and computation.

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 .

Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution.

M. Sprik, L. Bernasconi, 2005, The journal of physical chemistry. B.

Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles

M. May, M. Sprik, 2017, 1710.08194.

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

M. Sprik, 2020, Molecular Physics.

M. Klein, M. Sprik, 1984 .

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

M. Gaigeot, M. Sprik, 2003 .

Density Functional Theory Calculation of the Band Alignment of (101̅0) In(x)Ga(1-x)N/Water Interfaces.

Jun Cheng, A. Meng, M. Sprik, 2016, The journal of physical chemistry. B.

Finite field formalism for bulk electrolyte solutions

S. Cox, M. Sprik, 2019, The Journal of Chemical Physics.

Application of path integral simulations to the study of electron solvation in polar fluids

M. Klein, M. Sprik, 1988 .

A density‐functional study of the intermolecular interactions of benzene

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

Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

M. Sulpizi, M. Gaigeot, M. Sprik, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Intermolecular Motion in Solid C70: A Molecular Dynamics Simulation Study

M. Klein, M. Sprik, 1994 .

Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO2/Electrolyte Interface

Jun Cheng, L. Meng, M. Sprik, 2020 .

Electromechanics of the liquid water vapour interface.

Chao Zhang, M. Sprik, 2019, Physical chemistry chemical physics : PCCP.

Time and Length Scales in ab initio Molecular Dynamics

J. Hutter, U. Rothlisberger, M. Sprik, 2002 .

Aqueous transition-metal cations as impurities in a wide gap oxide: the Cu(2+)/Cu(+) and Ag(2+)/Ag(+) redox couples revisited.

Jun Cheng, M. Sprik, Xiandong Liu, 2015, The journal of physical chemistry. B.

Redox free energies from vertical energy gaps : Ab initio molecular dynamics implementation

J. Blumberger, M. Sprik, 2006 .

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water.

J. Hutter, Chao Zhang, M. Sprik, 2016, The journal of physical chemistry letters.

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.

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.

Thermal versus electronic broadening in the density of states of liquid water

P. Hunt, R. Vuilleumier, M. Sprik, 2003 .

Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution.

Chao Zhang, M. Sprik, T. Sayer, 2018, The Journal of chemical physics.

Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution.

Chao Zhang, M. Sprik, T. Sayer, 2017, The Journal of chemical physics.

Computing the dielectric constant of liquid water at constant dielectric displacement

Chao Zhang, M. Sprik, 2015, 1510.00643.

Activation energy for a model ferrous-ferric half reaction from transition path sampling.

M. Sprik, C. Drechsel-Grau, 2012, The Journal of chemical physics.

Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics

J. VandeVondele, M. Sulpizi, M. Sprik, 2007 .

Ab initio molecular dynamics simulation of redox reactions in solution

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

Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.

G. Galli, T. Pham, M. Sprik, 2015, The journal of physical chemistry. B.

The ionization potential of aqueous hydroxide computed using many-body perturbation theory.

G. Galli, T. Pham, M. Sprik, 2014, The Journal of chemical physics.

Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory.

M. Sprik, D. Opalka, 2014, Journal of chemical theory and computation.

Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO₂.

J. VandeVondele, Jun Cheng, M. Sprik, 2014, Angewandte Chemie.

Ordering of fractional monolayers of H2O on Ni(110)

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

Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamics

N. Doltsinis, M. Sprik, 2003 .

Modelling electrochemical systems with finite field molecular dynamics

J. Hutter, Chao Zhang, M. Sprik, 2020, Journal of Physics: Energy.

Electron transfer properties from atomistic simulations and density functional theory

J. VandeVondele, M. Sulpizi, M. Sprik, 2007 .

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

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

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

M. Klein, H. Wolf, E. Delamarche, 1994 .

Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces

Chao Zhang, M. Sprik, 2016, 1609.07754.

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation.

M. Sulpizi, M. Sprik, 2008, Physical chemistry chemical physics : PCCP.

Ab initio molecular dynamics simulation of liquids and solutions

M. Sprik, 2000 .

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces.

J. Hutter, Chao Zhang, M. Sprik, 2019, The journal of physical chemistry letters.

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water.

J. Hutter, Chao Zhang, M. Sprik, 2016, The journal of physical chemistry letters.

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode.

B. Rotenberg, M. Salanne, M. Sprik, 2019, Physical review letters.