Citation Impact
Citing Papers
Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field
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Force Fields for Protein Simulations
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GROMACS: Fast, flexible, and free
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Fluctuating charge normal modes: An algorithm for implementing molecular dynamics simulations with polarizable potentials
2005
QM/MM Methods for Biomolecular Systems
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Modeling electrostatic effects in proteins
2006 StandoutNobel
Improving implicit solvent simulations: a Poisson-centric view
2005
Anatase TiO2 single crystals with a large percentage of reactive facets
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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
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Empirical force fields for biological macromolecules: Overview and issues
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CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
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TiO2 Nanotubes: Synthesis and Applications
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Flexible metal–organic frameworks
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The Amber biomolecular simulation programs
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Main-group elements as transition metals
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Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests
2002
Photocatalytic Reduction of CO2 on TiO2 and Other Semiconductors
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PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
2007 Standout
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
2003
Deep learning and protein structure modeling
2022 StandoutNobel
Specific Ion Effects at the Air/Water Interface
2005 Standout
Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)
2008
Capillary waves at the liquid-vapor interface and the surface tension of water
2006
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Near-native structure refinement using in vacuo energy minimization
2007 StandoutNobel
Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO2 (110) surface
2003
Continuous surface charge polarizable continuum models of solvation. I. General formalism
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On the Relationship between Thermal Stability and Catalytic Power of Enzymes
2007 StandoutNobel
Structure and Nanostructure in Ionic Liquids
2015 Standout
Nuclear Magnetic Resonance of Physisorbed129Xe Used as a Probe to Investigate Porous Solids
1999
Computer Simulation of Liquids
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Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations
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Water as an Active Constituent in Cell Biology
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A reappraisal of what we have learnt during three decades of computer simulations on water
2002
Role of nonadditive forces on the structure and properties of liquid water
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Calculation of the dielectric permittivity profile for a nonuniform system: Application to a lipid bilayer simulation
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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
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Development of a simple, self-consistent polarizable model for liquid water
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Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent
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Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
2004
Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning
2009
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces
2012 Standout
Catalytic Effects of Mutations of Distant Protein Residues in Human DNA Polymerase β: Theory and Experiment
2012 StandoutNobel
Computational Studies of Catechol and Water Interactions with Titanium Oxide Nanoparticles
2003
Understanding TiO2Photocatalysis: Mechanisms and Materials
2014 Standout
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase
2008 StandoutNobel
Decamethyldizincocene, a Stable Compound of Zn(I) with a Zn-Zn Bond
2004 Science
Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution
2011
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides
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Toward Accurate Screening in Computer-Aided Enzyme Design
2009 StandoutNobel
Nanostructured Metal Oxides and Sulfides for Lithium–Sulfur Batteries
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Surface Science Studies of the Photoactivation of TiO2New Photochemical Processes
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A general purpose model for the condensed phases of water: TIP4P/2005
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Realistic simulation of the activation of voltage-gated ion channels
2012 StandoutNobel
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
2004
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
2013
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
2003
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
Synthesis of Titania Nanosheets with a High Percentage of Exposed (001) Facets and Related Photocatalytic Properties
2009 Standout
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O
2003
Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F 0 -ATPase
2012 StandoutNobel
Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)
1999
Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO2Nanoparticles
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Polarization Effects in Aqueous and Nonaqueous Solutions
2007
Structure of Clean and Adsorbate-Covered Single-Crystal Rutile TiO2Surfaces
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Heterojunction Photocatalysts
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Flexible constraints: An adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable mobile charge densities in harmonic oscillators model for water
2002
Quantum Mechanical Continuum Solvation Models
2005 Standout
A simple polarizable model of water based on classical Drude oscillators
2003
The surface science of titanium dioxide
2003 Standout
A quantum mechanical polarizable force field for biomolecular interactions
2005
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
2004
Photodesorption and Trapping of Molecular Oxygen at the TiO2(110)−Water Ice Interface
2001
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
2011 StandoutScience
Renormalizing SMD: The Renormalization Approach and Its Use in Long Time Simulations and Accelerated PMF Calculations of Macromolecules
2010 StandoutNobel
Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases
2009 StandoutNobel
Modeling Alkali Atoms Deposition on TiO2 (110) Surface
2001
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Structure and Reactivity of Zn-Modified ZSM-5 Zeolites: The Importance of Clustered Cationic Zn Complexes
2011
The Catalytic Effect of Dihydrofolate Reductase and Its Mutants Is Determined by Reorganization Energies
2007 StandoutNobel
Intensities of IR Stretching Bands as a Criterion of Polarization and Initial Chemical Activation of Adsorbed Molecules in Acid Catalysis. Ethane Adsorption and Dehydrogenation by Zinc Ions in ZnZSM-5 Zeolite
2004
Works of F. Rittner being referenced
Zeolites as matrices for the stabilization of unusual cationic zinc species
1998
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
2001
Simulation Studies of the Adsorption of Xenon on the (110) Face of Rutile
1995
Adsorption of Nitrogen on Rutile(110). 2. Construction of a Full Five-Dimensional Potential Energy Surface
1998
129Xe NMR Linewidths as Indicators of Spatial Inhomogeneities in Zeolites
1996
129Xe NMR chemical shifts and linewidths of xenon in zeolites ZnY. Part 1.—The effect of the preparation technique on the distribution of the zinc cations
1996
Adsorption of Nitrogen on Rutile (110): Monte Carlo Computer Simulations
1999
Adsorption of nitrogen on rutile (110):Ab initiocluster calculations
1998