Michiel Sprik

Michiel Sprik's AcademicInfluence.com Rankings

Michiel Sprik

Chemistry

#4533

World Rank

#5616

Historical Rank

Computational Chemistry

#47

World Rank

#47

Historical Rank

Physical Chemistry

#685

World Rank

#740

Historical Rank

chemistry Degrees

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Chemistry

Michiel Sprik's Degrees

PhD Chemistry University of Amsterdam
Bachelors Chemistry University of Amsterdam

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Michiel Sprik's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water (1995) (606)
Free energy from constrained molecular dynamics (1998) (606)
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals (1996) (465)
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water (1995) (441)
A polarizable model for water using distributed charge sites (1988) (395)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. (2005) (385)
Molecular model for aqueous ferrous–ferric electron transfer (1988) (350)
The Silica-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties. (2012) (317)
Influence of surface topology and electrostatic potential on water/electrode systems (1995) (291)
New generalized gradient approximation functionals (2000) (277)
Liquid Water from First Principles: Investigation of Different Sampling Approaches (2004) (275)
Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil (2003) (214)
Alignment of electronic energy levels at electrochemical interfaces. (2012) (190)
A density‐functional study of the intermolecular interactions of benzene (1996) (186)
Acidity of edge surface sites of montmorillonite and kaolinite (2013) (160)
Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics. (2010) (158)
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction. (2004) (150)
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics. (2009) (146)
COMPUTER-SIMULATION OF THE DYNAMICS OF INDUCED POLARIZATION FLUCTUATIONS IN WATER (1991) (145)
Hydrogen bonding and the static dielectric constant in liquid water (1991) (129)
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations. (2013) (126)
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations. (2005) (124)
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods. (2005) (122)
Redox potentials and acidity constants from density functional theory based molecular dynamics. (2014) (121)
Computation of the pK of liquid water using coordination constraints (2000) (117)
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems (2003) (116)
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water (1997) (115)
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties (2012) (115)
Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation. (2008) (114)
Modeling the orientational ordering transition in solid fullerene (C60) (1992) (113)
Properties of supercritical water: an ab initio simulation (1994) (111)
The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode. (2011) (102)
Computer simulation of muonium in water (1984) (101)
Solvent polarization and hydration of the chlorine anion (1990) (96)
Coordination numbers as reaction coordinates in constrained molecular dynamics (1998) (91)
Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations (2014) (90)
Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. (2006) (90)
Aligning electronic energy levels at the TiO2/H2O interface (2010) (89)
Ab Initio Molecular Dynamics Study of the Hydration of a Sodium Smectite Clay (2003) (88)
Estimating pKa values for pentaoxyphosphoranes. (2002) (87)
Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules (1993) (81)
Absolute acidity of clay edge sites from ab-initio simulations (2012) (81)
Calculation of redox properties: understanding short- and long-range effects in rubredoxin. (2007) (79)
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. (2005) (76)
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction (2006) (76)
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation. (2011) (74)
Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface (2014) (74)
Structure of Hydrophilic Self-Assembled Monolayers: A Combined Scanning Tunneling Microscopy and Computer Simulation Study (1994) (72)
Ab initio molecular dynamics study of the reaction of water with formaldehyde in sulfuric acid solution. (1998) (71)
Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water. (2012) (71)
Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron (1988) (71)
DENSITY FUNCTIONAL THEORY-BASED MOLECULAR DYNAMICS SIMULATION OF ACID-CATALYZED CHEMICAL REACTIONS IN LIQUID TRIOXANE (1997) (69)
Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective. (2005) (69)
Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations (2014) (68)
Acidity constants from DFT-based molecular dynamics simulations (2010) (67)
Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO₂. (2014) (67)
Second-order elastic constants for the Lennard-Jones solid (1984) (64)
Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine (1987) (63)
Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations (1985) (61)
The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation (2014) (61)
Ab initio molecular dynamics for molecules with variable numbers of electrons. (2002) (59)
Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared (2001) (57)
Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation (2000) (54)
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110) (2012) (54)
Thermal versus electronic broadening in the density of states of liquid water (2003) (54)
Ab initio molecular dynamics study of uracil in aqueous solution (2004) (53)
Simulation of an excess electron in a hard sphere fluid (1985) (53)
A Density Functional Study of the Addition of Water to SO3 in the Gas Phase and in Aqueous Solution (1998) (52)
Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations (2008) (52)
Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water. (2016) (51)
Ab initio simulations of water and water ions (1994) (48)
Understanding surface acidity of gibbsite with first principles molecular dynamics simulations (2013) (47)
Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water. (2018) (46)
Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems (2004) (46)
A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution. (2008) (45)
The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion. (2009) (40)
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. (2006) (40)
Computing the dielectric constant of liquid water at constant dielectric displacement (2015) (37)
Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces. (2019) (37)
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions. (2004) (36)
Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations (2012) (35)
The torsional potential of perfluoro n-alkanes: a density functional study (1996) (35)
Solution Structures and Acidity Constants of Molybdic Acid (2013) (35)
Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamics (2003) (35)
Free Energy of Oxidation of Metal Aqua Ions by an Enforced Change of Coordination (2004) (34)
Constrained reaction coordinate dynamics for systems with constraints (2003) (34)
Adiabatic dynamics of the solvated electron in liquid ammonia (1989) (34)
Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics (2007) (33)
Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces (2016) (33)
The ionization potential of aqueous hydroxide computed using many-body perturbation theory. (2014) (33)
Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron (1987) (32)
Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder (1997) (30)
Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode. (2019) (30)
Ab initio molecular dynamics simulation of redox reactions in solution (2005) (30)
Modelling electrochemical systems with finite field molecular dynamics (2020) (30)
Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties. (2006) (29)
Interfacial structures and acidity of edge surfaces of ferruginous smectites (2015) (29)
On the position of the highest occupied molecular orbital in aqueous solutions of simple ions. (2005) (28)
Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations (1988) (26)
Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods (2000) (26)
From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile. (2006) (24)
Free energy calculation of water addition coupled to reduction of aqueous RuO4-. (2007) (23)
Temperature dependence of interfacial structures and acidity of clay edge surfaces (2015) (22)
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics (2015) (21)
Aqueous transition-metal cations as impurities in a wide gap oxide: the Cu(2+)/Cu(+) and Ag(2+)/Ag(+) redox couples revisited. (2015) (21)
Ligand Field Effects on the Aqueous Ru(III)/Ru(II) Redox Couple from an All-Atom Density Functional Theory Perspective. (2006) (21)
Conformational and orientational order and disorder in solid polytetrafluoroethylene (1999) (19)
Solvation of electrons, atoms and ions in liquid ammonia (1988) (19)
Hydration, acidity and metal complexing of polysulfide species: a first principles molecular dynamics study (2013) (18)
Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study (1990) (18)
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles (2004) (18)
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution. (2018) (17)
Redox free energies from vertical energy gaps : Ab initio molecular dynamics implementation (2006) (17)
Ordering of fractional monolayers of H2O on Ni(110) (1992) (17)
Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium (1998) (17)
The orientational relaxation of methane molecules in the solid phase II at low temperatures (1980) (17)
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution. (2017) (16)
Application of path integral simulations to the study of electron solvation in polar fluids (1988) (16)
Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface (2015) (15)
Pressure-induced structural and chemical changes of solid HBr (1999) (15)
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 (1980) (14)
Molecular simulation study of hydrated Na-rectorite. (2015) (14)
Ab initio molecular dynamics study of ascorbic acid in aqueous solution (2007) (14)
Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr (1998) (14)
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles. (2015) (14)
Simulation of the cubic to orthorhombic phase transition in potassium cyanide (1985) (14)
Density Functional Theory Calculation of the Band Alignment of (101̅0) In(x)Ga(1-x)N/Water Interfaces. (2016) (13)
Ab initio molecular dynamics simulation of liquids and solutions (2000) (13)
Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction (2004) (13)
Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian (2018) (13)
Finite field formalism for bulk electrolyte solutions (2019) (12)
Molecular dynamics study of electron gas models for liquid water (2003) (11)
The thermodynamics of discontinuous orientational phase transitions in quantum crystals (1979) (11)
Effective Pair Potentials and Beyond (1993) (11)
Activation energy for a model ferrous-ferric half reaction from transition path sampling. (2012) (10)
First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties. (2008) (10)
Electromechanics of the liquid water vapour interface. (2019) (9)
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)] (1989) (8)
Intermolecular Motion in Solid C70: A Molecular Dynamics Simulation Study (1994) (8)
Orientational ordering in solid parahydrogen and orthodeuterium (1984) (8)
Computing surface acidity constants of proton hopping groups from density functional theory based molecular dynamics: application to SnO2(110)/H2O interface. (2020) (8)
The isotope effect in the phase diagram of solid methane: I. Proton NMR experiment (1982) (8)
Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation (1988) (7)
Electron transfer properties from atomistic simulations and density functional theory (2007) (7)
Folding of model heteropolymers by configurational-bias Monte Carlo (1992) (7)
Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles (2017) (7)
Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology. (2005) (6)
Calculation of the molar volume of electron solvation in liquid ammonia (1990) (6)
Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO2/Electrolyte Interface (2020) (6)
Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111) (1994) (6)
Time and Length Scales in ab initio Molecular Dynamics (2002) (6)
Computational Amperometry of Nanoscale Capacitors in Molecular Simulations. (2021) (6)
Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70 (1992) (5)
Electronic control of reactivity using density functional perturbation methods (2002) (5)
Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr (2000) (5)
A correlated variational wave function for the orientational ground state of solid methane (1984) (5)
Quantum simulation of hydrated electrons (1990) (4)
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution. (2005) (4)
Ionic Solvation in Nonaqueous Solvents: The Structure of Li+ and Cl- in Methanol, Ammonia, and Methylamine (1988) (4)
The ordering phase transitions in solid methane and the cerium monochalcogenides compared. A test of universality (1981) (3)
Electrostatics at the water-hydrocarbon interface : molecular dynamics simulation of ionic aqueous micelles (1993) (3)
The isotope effect in the phase diagram of solid methane: II. Corresponding state analysis (1982) (3)
Continuum model of the simple dielectric fluid: consistency between density based and continuum mechanics methods (2020) (3)
Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory. (2014) (3)
The rotational kinetic energy in the orientationally disordered phase of solid methane. A quasi-classical approach (1981) (3)
The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction (2015) (2)
Chemomechanical equilibrium at the interface between a simple elastic solid and its liquid phase. (2021) (2)
Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory. (2020) (2)
QUANTUM SIMULATION USING PATH INTEGRALS (1991) (2)
Cover Picture: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology (ChemPhysChem 9/2005) (2005) (1)
Hydrogen Elimination and Solid‐State Reaction in Hydrogen‐Bonded Systems under Pressure: The Case of HBr. (2001) (1)
Estimating p Ka Values for Pentaoxyphosphoranes (1)
Molecular Dynamics Techniques for Complex Molecular Systems (1995) (1)
Readive liquids from first principles (2000) (1)
PRESSURE-INDUCED STRUCTURAL CHANGES OF HBR (1999) (1)
Electrostatics at the water-hydrocarbon interface (1993) (1)
21pWA-2 Overestimation of excitation energy in DFT/TDDFT calculations (2007) (0)
Electrochemistry in a very small cell: A computational approach. (2005) (0)
Toward first-principles modelling of charged solid-electrolyte interfaces (2019) (0)
Diabatic Electron-Ion Recombination in a Polar Solvent (1988) (0)
AB Initio Molecular Dynamics Simulation of Condensed Molecular Systems (1997) (0)
Ab initio molecular dynamics simulation of redox reactions of transition metal ions in aqueous solution and proteins (2005) (0)
Density functional techniques for simulation of chemical reactions (1998) (0)
Supercell Modeling of Charged Solid-Liquid Interfaces (2017) (0)
Oxide/Water Interfaces: How the Surface Chemistry Modifies the Electronic Energy Alignment (2014) (0)
PHYS 99-Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer (2007) (0)
A density-functional study of the addition of water to SO3 in the gas phase and in aqeous solution. (1998) (0)
All-atom computation of the vertical and adiabatic ionization energy of the aqueous hydroxide anion (2013) (0)
Acidity constants and solvation structures of amino acids via DFTMD (2010) (0)
Acidity of edge surface sites of montmorillonite and 1 kaolinite 2 (2013) (0)
Simulation of Self-Assembled Monolayers: Microscopic Structure of Amino Alkylthiols (1994) (0)
Research Data Supporting "Computing the Kirkwood G-factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water" (2016) (0)
Wales Andrew Wheatley Paul Wood Peter Wothers Dominic Wright An introduction to Cambridge Chemistry Academic staff (2012) (0)
Tribute to Michael L. Klein: scientist, teacher, and mentor. (2006) (0)
Research data supporting "Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution" (2017) (0)
Year : 2007 Electron transfer properties from atomistic simulations and density functional theory (2009) (0)
Cover Picture (2018) (0)
Ionization of liquid water: A challenge for electronic structure and free energy calculation (2012) (0)
First-Principles Insight into Electrocatalysis : Electooxidation of Methanol (2006) (0)
ARE MODELS OF ANION HYDRATION OVERBOUND ? THE SOLVATION OF THE ELECTRON AND CHLORIDE ANION COMPARED (1991) (0)
Liquid Water from First Principles: Validation of Different Sampling Approaches (2004) (0)
Electric-field-based Poisson-Boltzmann theory: Treating mobile charge as polarization. (2020) (0)
PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach (2006) (0)
‘‘Ab initio’’ liquid water and the conductive state of the excess electron (2008) (0)

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What Schools Are Affiliated With Michiel Sprik?

Michiel Sprik is affiliated with the following schools:

University of Cambridge
Scuola Normale Superiore di Pisa
University of Amsterdam
University of Oxford

Michiel Sprik's Academic­Influence.com Rankings

Michiel Sprik's Degrees

Why Is Michiel Sprik Influential?

Michiel Sprik's Published Works

Published Works

What Schools Are Affiliated With Michiel Sprik?

Michiel Sprik's AcademicInfluence.com Rankings