Citation Impact
Citing Papers
Molecular Structure and Phase Diagram of the Binary Mixture of n-Heptane and Supercritical Ethane: A Gibbs Ensemble Monte Carlo Study
2000
Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture
2023 StandoutNobel
Gas adsorption microcalorimetry and modelling to characterise zeolites and related materials
2005
Computer simulations of vapor–liquid phase equilibria of n-alkanes
1995
Algorithm for constant-pressure Monte Carlo simulation of crystalline solids
2011
GROMACS: Fast, flexible, and free
2005 Standout
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
Effects of confinement on freezing and melting
2006
Folding of a model three-helix bundle protein: a thermodynamic and kinetic analysis 1 1Edited by A. R. Fersht
1999 StandoutNobel
Unveiling thermal transitions of polymers in subnanometre pores
2010 StandoutNobel
Size matters: why nanomaterials are different
2006 Standout
Water conduction through the hydrophobic channel of a carbon nanotube
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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
Entropy of Continuous Mixtures and the Measure Problem
2011
Uniquantal Release through a Dynamic Fusion Pore Is a Candidate Mechanism of Hair Cell Exocytosis
2014 StandoutNobel
Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
2008 Standout
Hiding in Plain View: Colloidal Self-Assembly from Polydisperse Populations
2016
Carbon Dioxide Capture: Prospects for New Materials
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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
Ionic conductivities of perfluorosulfonic acid membrane by group contribution method
2009
Mapping the phase diagram for neon to a quantum Lennard-Jones fluid using Gibbs ensemble simulations
2013
Grand Canonical Monte Carlo Simulations of the Hydration Interaction between Oligo(ethylene glycol)-Terminated Alkanethiol Self-Assembled Monolayers
2002
Liquid-liquid phase transitions in pores
1995
The surface constraint all atom model provides size independent results in calculations of hydration free energies
1998 StandoutNobel
Water in porous carbons
2001
Eight physical systems of thermodynamics, statistical mechanics, and computer simulations
1993
Evaluation of the Impact of H2O, O2, and SO2 on Postcombustion CO2 Capture in Metal–Organic Frameworks
2012
MCCCS Towhee: a tool for Monte Carlo molecular simulation
2013
Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations
2012
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
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Structure and Nanostructure in Ionic Liquids
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Monte Carlo evaluation of ensemble averages involving particle number variations in dense fluid systems
1994
Computer Simulation of Liquids
2017 Standout
Phase equilibria and fractionation in a polydisperse fluid
2004
Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials
1999
Long range corrections to thermodynamic properties of inhomogeneous systems with planar interfaces
1997
Influence of polydispersity on the phase behavior of colloidal liquid crystals: A Monte Carlo simulation study
1998
Phase diagram of model anisotropic particles with octahedral symmetry
2007
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
2005 Standout
Femtosecond reaction dynamics in the gas-to-liquid transition region: Observation of a three-phase density dependence
1996 StandoutNobel
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
1993
Water as an Active Constituent in Cell Biology
2007 Standout
Molecular dynamics implementation of the Gibbs ensemble calculation
1994
A reappraisal of what we have learnt during three decades of computer simulations on water
2002
Tailored Porous Materials
1999 StandoutNobel
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
New Insights into Perfluorinated Sulfonic-Acid Ionomers
2017 Standout
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
2015 Standout
Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review
1992
Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes
1998
Predicting the proton conductivity of perfluorosulfonic acid membrane via combining statistical thermodynamics and molecular dynamics simulation
2011
Metal–Organic Frameworks for Water Harvesting from Air
2018 StandoutNobel
Surface tension of the three-dimensional Lennard-Jones fluid from histogram-reweighting Monte Carlo simulations
2000
Novel scheme to study structural and thermal properties of continuously deformable molecules
1992
Water Stability and Adsorption in Metal–Organic Frameworks
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Molecular Simulations of Phase Transitions in Pores
1996
Microscopic Structure and Solvation in Dry and Wet Octanol
2005
Computational Modeling and Simulation of CO2Capture by Aqueous Amines
2017
A comprehensive study of the phase diagram of symmetrical hard-core Yukawa mixtures
1998
Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
1999
Configurational entropy of polydisperse supercooled liquids
2018 StandoutNobel
Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films
1995
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
2001
Vapor-liquid equilibria for polyatomic fluids from site-site computer simulations: pure hydrocarbons and binary mixtures containing methane
1992
Constant pressure molecular dynamics simulation: The Langevin piston method
1995 Standout
Finite size effects for the simulation of phase coexistence in the Gibbs ensemble near the critical point
1992
A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid
2000
Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment
2017 Standout
Prewetting at a fluid-solid interface via Monte Carlo simulation
1989
Computer Simulation of Water near the Surface of Oligo(ethylene glycol)-Terminated Alkanethiol Self-Assembled Monolayers
2000
Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line
1993
Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy Applications
2009 StandoutNobel
Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon
1996
Calculation of the chemical potential in the Gibbs ensemble
1989
Molecular dynamics simulation of the orthobaric densities and surface tension of water
1995
Behavior of Binary Guests in a Porous Coordination Polymer
2012 StandoutNobel
Direct simulation of phase equilibria of chain molecules
1992
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
1998 Standout
Monte Carlo Simulation of Binary Gas Adsorption in Zeolite Cavities
1991
Constant pressure molecular dynamics algorithms
1994 Standout
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
1999
Phase Equilibria in Carbon Dioxide Expanded Solvents: Experiments and Molecular Simulations
2006
Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
2005 StandoutNobel
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
1997 Standout
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation
1997
Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture
1998
Simulation of phase equilibria for chain molecules
1992
A unified methodological framework for the simulation of nonisothermal ensembles
2005
Anisotropic pressure molecular dynamics for atomic fluid systems
2007
Canonical sampling through velocity rescaling
2007 Standout
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
2010 StandoutNobel
Phase diagrams of Lennard-Jones fluids
1992
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
2001 Standout
Combining Dissipative Particle Dynamics and Monte Carlo Techniques
1998
Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface
2002
Simulating the critical behaviour of complex fluids
1993 Nature
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
2008
Computer simulations in the Gibbs ensemble
1989
Multiphase equilibria using the Gibbs ensemble Monte Carlo method
1997
Liquid−Liquid Phase Equilibria in Porous Materials
1997
Vapor-Liquid Phase Coexistence of Alkane−Carbon Dioxide and Perfluoroalkane−Carbon Dioxide Mixtures
1999
Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction
2003
Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study
2009
The Lennard-Jones equation of state revisited
1993
Phase separation in confined systems
1999 Standout
A reactive potential for hydrocarbons with intermolecular interactions
2000 Standout
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems
2012
Coexistence diagrams of mixtures by molecular simulation
1994
Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory
1989
Quantum Mechanical Continuum Solvation Models
2005 Standout
Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride
2004
Molecular simulation of phase equilibria for mixtures of polar and non-polar components
1999
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
1999
High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks
2024 StandoutNobel
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Liquid–vapor coexistence by molecular dynamics simulation
2000
Liquid–liquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble
1995
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
1997 StandoutNobel
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials
2016 Standout
On the inner workings of Monte Carlo codes
2013
Phase Diagrams of Diatomic Molecules Using the Gibbs Ensemble Monte Carlo Method
1994
Sorption of nitrogen, oxygen, and argon in Cd (II) exchanged zeolite X: volumetric equilibrium adsorption and grand canonical Monte Carlo study
2010
A smooth particle mesh Ewald method
1995 Standout
Works of M. R. Stapleton being referenced
The gibbs method for molecular-based computer simulations of phase equilibria
1989
Application of excluded volume map sampling to phase equilibrium calculations in the Gibbs ensemble
1990
Computer simulation of the gas separation properties of zeolite Li-X
1995
Computer simulation of polydisperse liquids with density- and temperature-dependent distributions
1988
Investigation of the Air Separation Properties of Zeolites Types A, X and Y by Monte Carlo Simulations
1995
Phase Equilibria of Quadrupolar Fluids by Simulation in the Gibbs Ensemble
1989
Phase equilibria by simulation in the Gibbs ensemble
1988
Phase equilibria in polydisperse fluids
1990