Citation Impact
Citing Papers
Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water
2020
Simulating the minimum core for hydrophobic collapse in globular proteins
1997 StandoutNobel
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
“On Water”: Unique Reactivity of Organic Compounds in Aqueous Suspension
2005 StandoutNobel
Ions in water: From ion clustering to crystal nucleation
2007
Dynamic personalities of proteins
2007 StandoutNature
Molecular dynamics simulation of nucleic acids: Successes, limitations, and promise
2000
Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles
2003
Interfaces and the driving force of hydrophobic assembly
2005 StandoutNature
Hydration and Conformational Equilibria of Simple Hydrophobic and Amphiphilic Solutes
1998
A desolvation barrier to hydrophobic cluster formation may contribute to the rate‐limiting step in protein folding
1997 StandoutNobel
Potential energy functions
1995
Advanced Organic Optoelectronic Materials: Harnessing Excited‐State Intramolecular Proton Transfer (ESIPT) Process
2011
Conformational Equilibria of Alkanes in Aqueous Solution: Relationship to Water Structure Near Hydrophobic Solutes
1999
Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance
2014 StandoutNature
Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM
2009 StandoutNobel
Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them
2005 StandoutNobel
Specific Ion Effects at the Air/Water Interface
2005 Standout
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Heterodyne-detected time-domain measurement of I2 predissociation and vibrational dynamics in solution
1992
From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes
1997
Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Prediction of Mean Ion Activity Coefficients
2006
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
Functional Supramolecular Polymers
2012 StandoutScience
Ultrastrong and Stiff Layered Polymer Nanocomposites
2007 StandoutScience
Hydrophobe Effekte – Ansichten und Tatsachen
1993
Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water
1989
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C
1998 Standout
Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method
2008
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 °C
1996
Roles of Hydrogen Bonding and the Hard Core of Water on Hydrophobic Hydration
1998
Supramolecular Polymerization
2009 Standout
Protein folding kinetics exhibit an Arrhenius temperature dependence when corrected for the temperature dependence of protein stability
1997 StandoutNobel
Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation
2000
Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations
2011
Molecular Reaction Dynamics
2005
Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue?
2007
Femtosecond reaction dynamics in the gas-to-liquid transition region: Observation of a three-phase density dependence
1996 StandoutNobel
The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins
1998
Solute Solvent Dynamics and Energetics in Enzyme Catalysis: The SN2 Reaction of Dehalogenase as a General Benchmark
2004 StandoutNobel
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Molecular Modeling of the Structure and Energetics of Hydrotalcite Hydration
2000
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
Molecular Dynamics Study of the Dependence of Water Solvation Free Energy on Solute Curvature and Surface Area
1995
Attosecond physics
2009 StandoutNobel
Hydrophobic Effects. Opinions and Facts
1993
Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
1996
Ions at the Air/Water Interface
2002
Effects of lengthscales and attractions on the collapse of hydrophobic polymers in water
2007
Solvation Ultrafast Dynamics of Reactions. 11. Dissociation and Caging Dynamics in the Gas-to-Liquid Transition Region
1996 StandoutNobel
Boundary integral methods for the Poisson equation of continuum dielectric solvation models
1997
Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace
2008 StandoutNobel
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Tinker 8: Software Tools for Molecular Design
2018
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
Precise and Ultrafast Molecular Sieving Through Graphene Oxide Membranes
2014 StandoutScienceNobel
Hydration and Dynamics of a Tetramethylammonium Ion in Water: A Computer Simulation Study
1998
Pairwise-additive hydrophobic effect for alkanes in water
2008
Effects of Polarizability on the Hydration of the Chloride Ion
1996
Fluctuating Hydration Structure around Nanometer-Size Hydrophobic Solutes. I. Caging and Drying around C60 and C60H60 Spheres
2005
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2004 Standout
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
2000 Standout
Hydration shell structure of the OH−(H2O)n=1–15 clusters from a model potential energy function
2000
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
2000
Efficient Long-Range Stereochemical Communication and Cooperative Effects in Self-Assembled Fe4L6 Cages
2012 StandoutNobel
COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects
1998
Atomistic nature of NaCl nucleation at the solid-liquid interface
2007
Improved recognition of native-like protein structures using a family of designed sequences
2002 StandoutNobel
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
1997
Molecular Dynamics Modeling of Chloride Binding to the Surfaces of Calcium Hydroxide, Hydrated Calcium Aluminate, and Calcium Silicate Phases
2002
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Propensity of soft ions for the air/water interface
2004
Parameters of Monovalent Ions in the AMBER-99 Forcefield: Assessment of Inaccuracies and Proposed Improvements
2007
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
2008 Standout
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Effective potentials for 1:1 electrolyte solutions incorporating dielectric saturation and repulsive hydration
2007
Vibrational relaxation at water surfaces
2002
Femtosecond studies of the iodine–mesitylene charge-transfer complex
1995
Can Hydrophobic Interactions Be Correctly Reproduced by the Continuum Models?
1996
Similarities and differences in interaction of K + and Na + with condensed ordered DNA. A molecular dynamics computer simulation study
2006
Elastic Properties of a Single Lamella of Montmorillonite by Molecular Dynamics Simulation
2003
A View of the Hydrophobic Effect
2001
Enhanced and Optically Switchable Proton Conductivity in a Melting Coordination Polymer Crystal
2017 StandoutNobel
Femtochemistry of the iodine—arene charge-transfer complex
1993
Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex
2001
Vibrational relaxation of a dipolar molecule in water
1992
Polarizability of the nitrate anion and its solvation at the air/water interface
2003
Surface solvation for an ion in a water cluster
2004
Surface and interior states of iodide—water clusters
1994
The Tropospheric Chemistry of Sea Salt: A Molecular-Level View of the Chemistry of NaCl and NaBr
2003
The aggregation of methane in aqueous solution
1997
Molecular Modeling in Mineralogy and Geochemistry
2001
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Femtosecond dynamics of dissociation and recombination in solvent cages
1993 StandoutNatureNobel
Computational Study of Ion Binding to the Liquid Interface of Water
2002
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results
1997
Interlayer Structure and Dynamics of Cl-−LiAl2-Layered Double Hydroxide: 35Cl NMR Observations and Molecular Dynamics Modeling
2002
Removal of pressure and free energy artifacts in charged periodic systems via net charge corrections to the Ewald potential
1998
Canonical sampling through velocity rescaling
2007 Standout
DNA-Based Asymmetric Catalysis: Sequence-Dependent Rate Acceleration and Enantioselectivity
2008 StandoutNobel
Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method
2000
Static Nonlocal Dielectric Function of Liquid Water
1996
Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water
2001 StandoutNobel
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Parameterization and evaluation of a flexible water model
1995
Where do ions solvate?
2005
Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach
2000
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
1998
The Hydrated Proton at the Water Liquid/Vapor Interface
2004
Femtosecond dynamics of dative bonding: Concepts of reversible and dissociative electron transfer reactions
1999 StandoutNobel
Structure of NaI ion pairs in water clusters
2000
A reexamination of the hydrophobic effect: Exploring the role of the solvent model in computing the methane–methane potential of mean force
1997
Density Functional Theory Model of Adsorption Deformation
2006
Quantum Mechanical Continuum Solvation Models
2005 Standout
Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion
1999
Polarizable Ions in Polarizable Water: A Molecular Dynamics Study
1997
Interlayer structure and dynamics of Cl-bearing hydrotalcite: far infrared spectroscopy and molecular dynamics modeling
2003
Structure of concentrated aqueous NaCl solution: A Monte Carlo study
1999
A simple polarizable model of water based on classical Drude oscillators
2003
Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability
2001
Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel’s salt)
2000
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
How important are entropic contributions to enzyme catalysis?
2000 StandoutNobel
Hydrophobic Effects on a Molecular Scale
1998
Temperature dependence of hydrophobic interactions: A mean force perspective, effects of water density, and nonadditivity of thermodynamic signatures
2000
Maximizing the right stuff: The trade-off between membrane permeability and selectivity
2017 StandoutScience
Computer modeling of melting of ionized ice microcrystals
2003
Large ionic clusters in concentrated aqueous NaCl solution
1999
Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters
1996
Metal-organic framework nanosheets as building blocks for molecular sieving membranes
2014 StandoutScience
A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
2004
Structure of NaCl and KCl concentrated aqueous solutions byab initiomolecular dynamics
2004
Free Energy of the Hydrophobic Interaction from Molecular Dynamics Simulations: The Effects of Solute and Solvent Polarizability
1997
Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology
1995
Free energies for association of Cs+ to 18-crown-6 in water. A molecular dynamics study including counter ions
1994
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
Excited-State Proton Transfer: From Constrained Systems to “Super” Photoacids to Superfast Proton Transfer
2001
Why Clays Swell
2002
Works of David Eugene Smith being referenced
Structural effects on the proton-transfer kinetics of 3-hydroxyflavones
1985
Molecular dynamics simulations of aqueous ionic clusters using polarizable water
1993
Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations
1993
Simulations of Clay Mineral Swelling and Hydration: Dependence upon Interlayer Ion Size and Charge
2000
Vibrational relaxation of diatomic molecules in liquids
1990
Structure and dynamics of water and aqueous solutions: The role of flexibility
1992
Time and internal energy dependent fluorescence spectra of naphthol⋅water clusters
1994
Studies of chemical reactivity in the condensed phase. III. Direct measurement of predissociation and geminate recombination times for iodine in solution
1987
Entropy of association of methane in water: a new molecular dynamics computer simulation
1992
Molecular Simulations of the Pressure, Temperature, and Chemical Potential Dependencies of Clay Swelling
2006
Computer simulations of NaCl association in polarizable water
1994
Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite
1998
Computer simulations of cesium–water clusters: Do ion–water clusters form gas-phase clathrates?
1994
Comment on ‘‘Mean force potential for the calcium–chloride ion pair in water’’ [J. Chem. Phys. 99, 4229 (1993)]
1995
Generalized Brownian dynamics. I. Numerical integration of the generalized Langevin equation through autoregressive modeling of the memory function
1990
Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling
1999
Interionic potentials of mean force for SrCl2 in polarizable water
1994
Generalized Brownian dynamics. II. Vibrational relaxation of diatomic molecules in solution
1990
Free energy, energy, and entropy of swelling in Cs–, Na–, and Sr–montmorillonite clays
2004
Theoretical studies of vibrational relaxation of iodine in low density liquid xenon
1987