Published in J Chem Phys on July 28, 2010
Deriving effective mesoscale potentials from atomistic simulations. J Comput Chem (2003) 1.95
A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise. J Chem Phys (2005) 1.38
Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics. J Phys Chem B (2005) 1.10
Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate. J Am Chem Soc (2009) 0.92
The Soret effect in dilute polymer solutions: influence of chain length, chain stiffness, and solvent quality. J Chem Phys (2006) 0.88
Rationalization of the behavior of solid-liquid surface free energy of water in Cassie and Wenzel wetting states on rugged solid surfaces at the nanometer scale. Langmuir (2010) 0.87
Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble. J Chem Phys (2008) 0.86
Structure and mobility of nanoconfined polyamide-6,6 oligomers: application of a molecular dynamics technique with constant temperature, surface area, and parallel pressure. J Phys Chem B (2009) 0.85
Viscosity of nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation. J Phys Chem B (2010) 0.85
Classical reactive molecular dynamics implementations: state of the art. Chemphyschem (2012) 0.84
Molecular dynamics simulation of water influence on local structure of nanoconfined polyamide-6,6. J Phys Chem B (2011) 0.84
Hydrophilicity and Lipophilicity of Cellulose Crystal Surfaces. Angew Chem Int Ed Engl (2001) 0.83
Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase. Phys Rev E Stat Nonlin Soft Matter Phys (2012) 0.82
Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations. Nanotechnology (2010) 0.82
Reverse nonequilibrium molecular-dynamics calculation of the Soret coefficient in liquid benzene/cyclohexane mixtures. J Chem Phys (2005) 0.82
Transferability of coarse-grained force fields: the polymer case. J Chem Phys (2008) 0.81
Determining the local shear viscosity of a lipid bilayer system by reverse non-equilibrium molecular dynamics simulations. Chemphyschem (2009) 0.81
Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation. Nanotechnology (2012) 0.81
Coarse-grained modeling for macromolecular chemistry. Top Curr Chem (2012) 0.80
Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains. J Phys Chem B (2005) 0.80
Effect of nanostructure on the properties of water at the water-hydrophobic interface: a molecular dynamics simulation. Langmuir (2005) 0.80
Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts. Faraday Discuss (2010) 0.79
IBIsCO: a molecular dynamics simulation package for coarse-grained simulation. J Comput Chem (2011) 0.78
Molecular dynamics simulation in the grand canonical ensemble. J Comput Chem (2007) 0.78
Temperature dependence of coarse-grained potentials for liquid hexane. Phys Chem Chem Phys (2010) 0.78
From mesoscale back to atomistic models: a fast reverse-mapping procedure for vinyl polymer chains. J Phys Chem B (2007) 0.78
Interfacial properties of an ionic liquid by molecular dynamics. J Phys Chem B (2010) 0.78
Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds. J Chem Phys (2008) 0.78
The influence of thermostats and manostats on reverse nonequilibrium molecular dynamics calculations of fluid viscosities. J Chem Phys (2008) 0.78
Thermal diffusion measurements and simulations of binary mixtures of spherical molecules. J Chem Phys (2007) 0.77
Backmapping coarse-grained polymer models under sheared nonequilibrium conditions. Phys Chem Chem Phys (2009) 0.77
Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration. Macromol Rapid Commun (2009) 0.77
A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane. J Hazard Mater (2009) 0.77
Ion binding to cucurbit[6]uril: structure and dynamics. J Phys Chem B (2006) 0.77
Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6. J Phys Chem B (2007) 0.77
How good are coarse-grained polymer models? A comparison for atactic polystyrene. Chemphyschem (2012) 0.77
Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide. J Phys Chem B (2010) 0.76
Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model. Phys Chem Chem Phys (2010) 0.76
Comment on "a nonequilibrium molecular-dynamics method for thermal conductivities based on thermal noise" [J. Chem. Phys. 122, 081103 (2005)]. J Chem Phys (2005) 0.75
Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase. Biol Chem (2014) 0.75
A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships. Chemphyschem (2012) 0.75
Treatment of electrostatic interactions in simulations of the interface between transition metal surfaces and organic matter: the discrete classical model and the reaction-field dielectric method. Phys Chem Chem Phys (2007) 0.75
Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe-Andersen equations of motion. Phys Chem Chem Phys (2009) 0.75
Evaporation of nanodroplets on heated substrates: a molecular dynamics simulation study. Langmuir (2013) 0.75
Excess entropy scaling for the segmental and global dynamics of polyethylene melts. Phys Chem Chem Phys (2014) 0.75
Water permeability of poly(ethylene terephthalate): a grand canonical ensemble molecular dynamics simulation study. J Chem Phys (2009) 0.75
Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs. J Chem Phys (2013) 0.75
The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation. Phys Chem Chem Phys (2005) 0.75
Reverse nonequilibrium molecular dynamics calculation of the Soret coefficient in liquid heptane/benzene mixtures. J Phys Chem B (2008) 0.75
Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations. J Chem Phys (2011) 0.75
Anisotropy of the thermal conductivity in a crystalline polymer: reverse nonequilibrium molecular dynamics simulation of the delta phase of syndiotactic polystyrene. J Chem Phys (2009) 0.75
Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations. J Phys Chem A (2009) 0.75
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain. J Chem Phys (2011) 0.75
Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using OpenMP. J Chem Inf Model (2005) 0.75
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate). J Chem Phys (2013) 0.75
Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus. Eur Phys J E Soft Matter (2014) 0.75
Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations. Phys Chem Chem Phys (2016) 0.75
A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes. J Chem Phys (2013) 0.75
The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations. Nanotechnology (2009) 0.75
Interface between platinum(111) and liquid isopropanol (2-propanol): a model for molecular dynamics studies. J Chem Phys (2007) 0.75
Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane. J Phys Chem B (2008) 0.75
Nonequilibrium molecular dynamics methods for computing the thermal conductivity: application to amorphous polymers. Phys Rev E Stat Nonlin Soft Matter Phys (2007) 0.75
Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate [bmim][pf6] computed by reverse nonequilibrium molecular dynamics. J Phys Chem B (2008) 0.75
Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies. Chemphyschem (2005) 0.75
Reactive molecular dynamics with material-specific coarse-grained potentials: growth of polystyrene chains from styrene monomers. J Phys Chem B (2010) 0.75
Molecular dynamics simulation of aqueous NaF and NaI solutions near a hydrophobic surface. J Phys Chem B (2005) 0.75
Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations. J Phys Chem B (2009) 0.75
Correlation between dynamic heterogeneity and local structure in a room-temperature ionic liquid: a molecular dynamics study of [bmim][PF(6)]. Chemphyschem (2010) 0.75
Correlation between thermal conductivity and bond length alternation in carbon nanotubes: a combined reverse nonequilibrium molecular dynamics--crystal orbital analysis. J Comput Chem (2011) 0.75