Citation Impact
Citing Papers
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Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Andersen's canonical-ensemble molecular dynamics for molecules with constraints
1986
Structure and Nanostructure in Ionic Liquids
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1984 Standout
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2005 StandoutNobel
Projector augmented-wave method
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Nonequilibrium Equality for Free Energy Differences
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Effects of elongation on the phase behavior of the Gay-Berne fluid
1998
A generalized Gay-Berne intermolecular potential for biaxial particles
1995
Precise and Ultrafast Molecular Sieving Through Graphene Oxide Membranes
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Water Stability and Adsorption in Metal–Organic Frameworks
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Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
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Molecular dynamics with coupling to an external bath
1984 Standout
A molecular dynamics study of liquid drops
1984
High-precision electroweak experiments: A global search for new physics beyond the Standard Model
1992
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
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Canonical dynamics: Equilibrium phase-space distributions
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The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics
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Measurement of Parity Nonconservation and an Anapole Moment in Cesium
1997 StandoutScienceNobel
Predictive Molecular Thermodynamic Models for Liquid Solvents, Solid Salts, Polymers, and Ionic Liquids
2008
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
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The Nose–Hoover thermostat
1985 Standout
Constant pressure molecular dynamics algorithms
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Monte Carlo investigations of a Gay—Berne liquid crystal
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A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
2005 StandoutNobel
Reversible molecular dynamics for rigid bodies and hybrid Monte Carlo
1999
Ab initiomolecular dynamics for liquid metals
1993 Standout
Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: Comparison of the methods of Helgakeret al.and Feller
2006
Forced unfolding of fibronectin type 3 modules: an analysis by biased molecular dynamics simulations
1999 StandoutNobel
Random pinning glass model
2013 StandoutNobel
Effect of the attractive interactions on the phase behavior of the Gay–Berne liquid crystal model
1996
Canonical sampling through velocity rescaling
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Ab initiomolecular dynamics for open-shell transition metals
1993 Standout
A unified formulation of the constant temperature molecular dynamics methods
1984 Standout
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Equilibrium time correlation functions under gaussian isothermal dynamics
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Quantum Mechanical Continuum Solvation Models
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
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Molecular dynamics at constant pressure and temperature
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Operator-splitting integrators for constant-temperature molecular dynamics
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Carbon Dioxide Capture in Metal–Organic Frameworks
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Comment on ‘‘Extensions of the molecular dynamics simulation method. II. Isothermal systems’’
1984
Phase behaviour of metastable water
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Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
1990
Unusually High Thermal Conductivity of Carbon Nanotubes
2000 Standout
A smooth particle mesh Ewald method
1995 Standout
Ion Association in [bmim][PF6]/Naphthalene Mixtures: An Experimental and Computational Study
2008
Works of Sumnesh Gupta being referenced
Anisotropy in computer-simulated fluids
1984
Computer simulation of benzene using the modified gaussian overlap and six-site potentials
1988
Extensions of the molecular dynamics simulation method. II. Isothermal systems
1983
Revision of MOSCED Parameters and Extension to Solid Solubility Calculations
2005
Comments regarding Monte Carlo simulation of classical fluids on general purpose supercomputers
1988
Computer modeling of liquid propane using three-site potential models
1988
Isothermalisobaric molecular dynamics simulation of diatomic liquids and their mixtures
1987
Simulation and theory of fluids of axisymmetric molecules
1988
Computer modeling of naphthalene
1989
Computing aspects of molecular dynamics simulation
1992