Citation Impact
Citing Papers
Comparison of Hydride, Hydrogen Atom, and Proton-Coupled Electron Transfer Reactions
2002
Electrostatic Origin of the Catalytic Power of Enzymes and the Role of Preorganized Active Sites
1998 StandoutNobel
Structural determinants of water permeation through aquaporin-1
2000 StandoutNatureNobel
The importance of timescale for hydrogen bonding in imidazolium chloride ionic liquids
2014
Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel
1996
Electrocatalyst approaches and challenges for automotive fuel cells
2012 StandoutNature
Quantum–classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase
2004
Sulfur(VI) Fluoride Exchange (SuFEx): Another Good Reaction for Click Chemistry
2014 StandoutNobel
A quantum solute–solvent interaction using spectral representation technique applied to the electronic structure theory in solution
2003
The computer simulation of proton transport in water
1999
Effect of Ions on the Structure of Water: Structure Making and Breaking
2009 Standout
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Incarceration of Nanosized Silica into Porous Coordination Polymers: Preparation, Characterization, and Adsorption Property
2011 StandoutNobel
Proton transfer in the three-dimensional hydrogen bond network of the high temperature phase of CsHSO4: a molecular dynamics study
1996
Recent Advances in Electrocatalysts for Oxygen Reduction Reaction
2016 Standout
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Energetics of the Catalytic Reaction of Ribonuclease A: A Computational Study of Alternative Mechanisms
1998 StandoutNobel
Solvated Electrons on Metal Oxide Surfaces
2006
Structure and Nanostructure in Ionic Liquids
2015 Standout
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
2011 Standout
Computer Simulation of Liquids
2017 Standout
Escaping free-energy minima
2002 Standout
Oxygen Reduction on Carbon-Supported Pt−Ni and Pt−Co Alloy Catalysts
2002
Water as an Active Constituent in Cell Biology
2007 Standout
Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
2008 Standout
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
1995
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
2004 Standout
Oxygen reduction on high surface area Pt-based alloy catalysts in comparison to well defined smooth bulk alloy electrodes
2002
Supramolecular Chirality in Self-Assembled Systems
2015 Standout
A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution
1994
Improved Oxygen Reduction Activity on Pt 3 Ni(111) via Increased Surface Site Availability
2007 StandoutScience
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Solvent Effects on Electronic Transitions of Highly Dipolar Dyes: A Comparison of Three Approaches
2004
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
2013
Inorganic nanoparticles in porous coordination polymers
2016 StandoutNobel
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids
2012
What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics
2015
Nitric Oxide Binding to Ferric Cytochrome P450: A Computational Study
2000
Water: From Clusters to the Bulk.
2001
Proton-Transfer Dynamics in the Activation of Cytochrome P450eryF
2002
How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis?
1996 StandoutNobel
Aquaporin water channels: atomic structure molecular dynamics meet clinical medicine
2002 StandoutNobel
Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems
1997
Influences from solvents on charge storage in titanium carbide MXenes
2019
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Solvation and reorganization energies in polarizable molecular and continuum solvents
1997
Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins
2001
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
Subpicosecond Dynamics of Metal-to-Ligand Charge-Transfer Excited States in Solvated [Ru(bpy)3]2+ Complexes
2011
TRANSITION PATH SAMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
2002 Standout
Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces
2013
Investigating rare events by transition interface sampling
2004
The nature of the hydrated excess proton in water
1999 StandoutNature
The quantum dynamics of an excess proton in water
1996
A stringent test of the cavity concept in continuum dielectrics
1997 StandoutNobel
Aquaporin water channels: atomic structure molecular dynamics meet clinical medicine
2002 StandoutNobel
Proton transfer in solution: Molecular dynamics with quantum transitions
1994
Aquaporin water channels: atomic structure molecular dynamics meet clinical medicine
2002 StandoutNobel
Molecular Aspects of Halide Ion Hydration: The Cluster Approach
2003
Water: From Clusters to the Bulk
2001
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions
1997
The world of two-dimensional carbides and nitrides (MXenes)
2021 StandoutScience
Molecular Dynamics Simulations of Hydrophobic Associations in Aqueous Salt Solutions Indicate a Connection between Water Hydrogen Bonding and the Hofmeister Effect
2007
A path integral study of electronic polarization and nonlinear coupling effects in condensed phase proton transfer reactions
1994
Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species
1989 Standout
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
Molecular dynamics simulation of the proton transport in water
1997
Multivalency and Cooperativity in Supramolecular Chemistry
2005 StandoutNobel
Effect of Mutation on Enzyme Motion in Dihydrofolate Reductase
2003
A Theory for the Rate Constant of a Dissociative Proton-Coupled Electron-Transfer Reaction
1999
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution
1994
Quantum Mechanical Continuum Solvation Models
2005 Standout
Spectroscopy and thermal decay of a photomerocyanine in mixtures of polar and nonpolar solvents
1999
A potential function for computer simulation studies of proton transfer in acetylacetone
1997
Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures
2011
Simulation of Proton Transfer Reaction Rates: The Role of Solvent Electronic Polarization
1997
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes
2004 Standout
Curve Crossing Formulation for Proton Transfer Reactions in Solution
1996
Ionic Liquids at Electrified Interfaces
2014
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
2010
Design Strategies for Water-Soluble Small Molecular Chromogenic and Fluorogenic Probes
2013 Standout
Calculation of quantum activation free energies for proton transfer reactions in polar solvents
1992
Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
2005
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
Proton-Coupled Electron Transfer
2012 Standout
Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study
1994
Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations
2007
Structure and Chemistry of Cytochrome P450
2005 Standout
Works of Daniel Laría being referenced
Hydrogen Bond Structure and Dynamics in Aqueous Electrolytes at Ambient and Supercritical Conditions
2006
Protons in Supercritical Water: A Multistate Empirical Valence Bond Study
2004
1996 Polanyi Award Lecture Proton reactions in clusters
1997
Equilibrium and Dynamical Aspects of Solvation of Coumarin-151 in Polar Nanoclusters
2001
Thermodynamics of dissolution of simple gases in water
1985
Study of Redox Species and Oxygen Vacancy Defects at TiO2−Electrolyte Interfaces
2010
Solvent structural contributions to the dissolution process of an apolar solute in water
1996
A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
2004
Electronic States at the Water/Air Interface
2004
Polar Mixtures under Nanoconfinement
2009
Comparative study of theory and simulation calculations for excess electrons in simple fluids
1987
Confined Polar Mixtures within Cylindrical Nanocavities
2010
Dynamical Aspects of Isomerization and Melting Transitions in [H2O]8
2001
Reference interaction site model polaron theory of the hydrated electron
1991
Solvation dynamics following electron photodetachment from I− in aqueous clusters
2002
Ionic Liquid Aqueous Solutions under Nanoconfinement
2012
Activation free energy for proton transfer in solution
1994
Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters
1999
Solvation response of polar liquid mixtures: Water-dimethylsulfoxide
1999
Isomerization, melting, and polarity of model water clusters: (H2O)6 and (H2O)8
1999
Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures
2014
Molecular-dynamics study of adiabatic proton-transfer reactions in solution
1992
Dynamical pathways for isomerization processes in the water nonamer
2002