Citation Impact
Citing Papers
GROMACS: Fast, flexible, and free
2005 Standout
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
QM/MM Methods for Biomolecular Systems
2009 Standout
Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids
1999
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
Folding of a model three-helix bundle protein: a thermodynamic and kinetic analysis 1 1Edited by A. R. Fersht
1999 StandoutNobel
Hydrogen Peroxide Synthesis: An Outlook beyond the Anthraquinone Process
2006 Standout
Scalable molecular dynamics with NAMD
2005 Standout
Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA
1991 StandoutNobel
Uniquantal Release through a Dynamic Fusion Pore Is a Candidate Mechanism of Hair Cell Exocytosis
2014 StandoutNobel
Protein–Protein Docking with Simultaneous Optimization of Rigid-body Displacement and Side-chain Conformations
2003 StandoutNobel
Torsion angle dynamics for NMR structure calculation with the new program Dyana
1997 StandoutNobel
Nano-magnetite (Fe3O4) as a support for recyclable catalysts in the development of sustainable methodologies
2013 Standout
Preliminary assessment of a multifunctional potential energy function
2010
The surface constraint all atom model provides size independent results in calculations of hydration free energies
1998 StandoutNobel
Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory
2015
Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method
2000
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Electrolytes and Interphases in Li-Ion Batteries and Beyond
2014 Standout
The Cybotactic Region Surrounding Fluorescent Probes Dissolved in 1-Butyl-3-methylimidazolium Hexafluorophosphate: Effects of Temperature and Added Carbon Dioxide
2001
Supramolecular Polymerization
2009 Standout
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
2011 Standout
Tuning Selectivity of CO2 Hydrogenation Reactions at the Metal/Oxide Interface
2017 Standout
Physical Mechanisms of Generation and Deactivation of Singlet Oxygen
2003 Standout
Computer Simulation of Liquids
2017 Standout
Femtosecond reaction dynamics in the gas-to-liquid transition region: Observation of a three-phase density dependence
1996 StandoutNobel
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
2000 Standout
Tailored Porous Materials
1999 StandoutNobel
State of the Art and Prospects in Metal–Organic Framework (MOF)-Based and MOF-Derived Nanocatalysis
2019 Standout
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
Enhancing activity for carbon dioxide methanation by encapsulating (1 1 1) facet Ni particle in metal–organic frameworks at low temperature
2017
Viscosity Correlation for Isobutane over Wide Ranges of the Fluid Region1
2000
Multiparameter equations of state — recent trends and future challenges
2001
Statistical Associating Fluid Theory: A Successful Model for the Calculation of Thermodynamic and Phase Equilibrium Properties of Complex Fluid Mixtures
2001
An improved extended corresponding states method for estimation of viscosity of pure refrigerants and mixtures
1997
Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes
2000
Solute‐induced effects on the structure and thermodynamics of infinitely dilute mixtures
1994
Extended corresponding states model for fluids and fluid mixtures
2003
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Supercritical Fluids in Heterogeneous Catalysis
1998
Unimpeded Permeation of Water Through Helium-Leak–Tight Graphene-Based Membranes
2012 StandoutScienceNobel
Reversible multiple time scale molecular dynamics
1992 Standout
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
Ion Solvation in Supercritical Water Based on an Adsorption Analogy
1997
Roles of Water for Chemical Reactions in High-Temperature Water
2002 Standout
Titanium-Doped Nickel Clusters TiNin (n = 1−12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties
2010
Constant pressure molecular dynamics simulation: The Langevin piston method
1995 Standout
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Homogeneous Catalysis in Supercritical Fluids
1999 StandoutNobel
How Hydrophobic Buckminsterfullerene Affects Surrounding Water Structure
2008 StandoutNobel
Equations of State for Technical Applications. II. Results for Nonpolar Fluids
2003
Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model
2005
Detailed Hydration Maps of Benzene and Cyclohexane Reveal Distinct Water Structures
2004 StandoutNobel
Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
1999
Model for the Viscosity and Thermal Conductivity of Refrigerants, Including a New Correlation for the Viscosity of R134a
2003
Constant pressure molecular dynamics algorithms
1994 Standout
Green and Sustainable Solvents in Chemical Processes
2018 Standout
Radiationless deactivation of singlet oxygen (1Δg) sensitized by 9-acetylanthracene in liquid and supercritical ethane: local density augmentation in the vicinity of the singlet oxygen and sensitizer molecules
2002
Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts
2011
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
1997 Standout
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
A molecular dynamics study of sub- and supercritical water using a polarizable potential model
1998
Influence of Oxide Particle Network Morphology on Ion Solvation and Transport in “Soggy Sand” Electrolytes
2010
Canonical sampling through velocity rescaling
2007 Standout
Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
2007
Molecular dynamics simulation of nanoscale liquid flows
2010
A reactive potential for hydrocarbons with intermolecular interactions
2000 Standout
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
An extended corresponding states model for the thermal conductivity of refrigerants and refrigerant mixtures
2000
Pure and Pseudo-pure Fluid Thermophysical Property Evaluation and the Open-Source Thermophysical Property Library CoolProp
2014 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Measurement and Correlation of the Thermal Conductivity of Propane from 86 K to 600 K at Pressures to 70 MPa
2002
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients
1999
Equations of State for Technical Applications. III. Results for Polar Fluids
2003
Thermodynamic Properties of Propane. III. A Reference Equation of State for Temperatures from the Melting Line to 650 K and Pressures up to 1000 MPa
2009
A Generalized Model for the Thermodynamic Properties of Mixtures
1999
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
1997 StandoutNobel
Raman Spectroscopic Study on the Solvation of N,N-Dimethyl-p-nitroaniline in Room-Temperature Ionic Liquids
2007
Lattice model of equilibrium polymerization. VI. Measures of fluid “complexity” and search for generalized corresponding states
2007
Proton-Coupled Electron Transfer
2012 Standout
An extended scaled equation for the temperature dependence of the surface tension of pure compounds inferred from an analysis of experimental data
2000
Simulating the Effect of DNA Polymerase Mutations on Transition-State Energetics and Fidelity: Evaluating Amino Acid Group Contribution and Allosteric Coupling for Ionized Residues in Human Pol β
2006 StandoutNobel
A smooth particle mesh Ewald method
1995 Standout
Works of James F. Ely being referenced
An Enskog Correction for Size and Mass Difference Effects in Mixture Viscosity Prediction
1981
Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations
2004
Analysis of the pressure virials and Clausius-Mossotti function for polyatomic gases
1973
Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 versus Ni(111)
2009
Thermophysical Properties of Fluids. II. Methane, Ethane, Propane, Isobutane, and Normal Butane
1987
AUA model NEMD and EMD simulations of the shear viscosity of alkane and alcohol systems
2004
Non-equilibrium molecular dynamics simulations of structured molecules
1991
Prediction of the thermal conductivity of refrigerants and refrigerant mixtures
1992
Specific heats (C v) of saturated and compressed liquid and vapor carbon dioxide
1986
Prediction of transport properties. 1. Viscosity of fluids and mixtures
1981
Prediction of viscosity of refrigerants and refrigerant mixtures
1992
Thermodynamic properties of the methane-ethane systen
1992
PVT relationships in a carbon dioxide-rich mixture with ethane
1989
Crossover SAFT Equation of State: Application for Normal Alkanes
1999
Generalized SAFT-DFT/DMT Model for the Thermodynamic, Interfacial, and Transport Properties of Associating Fluids: Application for n-Alkanols
2005
Viscous flow in the stress ensemble
1986
A crossover equation of state for associating fluids
2001
Prediction of transport properties. 2. Thermal conductivity of pure fluids and mixtures
1983
Isochoric (p, Vm, T) measurements on CO2 and on (0.982CO2 + 0.018N2) from 250 to 330 K at pressures to 35 MPa
1989
Isochoric pressure-volume-temperature measurements for compressed liquid propane
1978
A predictive extended corresponding states model for pure and mixed refrigerants including an equation of state for R134a
1994
Molecular Dynamics Simulation of the Shear Viscosity of Molten Alkali Halides
2004
Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations
2005
Supercritical fluid technology : reviews in modern theory and applications
1991
Simplified crossover SAFT equation of state for pure fluids and fluid mixtures
2000
Densities of vinyl chloride from 5.degree.C to 65.degree.C and saturation pressure to 4.2 MPa
1982
Statistical mechanical theory of local compositions
1985
Analysis of the viscosity and second virial coefficients of non-polar polyatomic gases using the m-6-8 potential
1972
Isochoric (p, v, T) measurements on CO2 and (0.98 CO2+0.02 CH4) from 225 to 400 K and pressures to 35 MPa
1988
Operator splitting algorithm for isokinetic SLLOD molecular dynamics
2005