Published in Phys Chem Chem Phys on January 18, 2016
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
Preparation of novel carbon microfiber/carbon nanofiber-dispersed polyvinyl alcohol-based nanocomposite material for lithium-ion electrolyte battery separator. Mater Sci Eng C Mater Biol Appl (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
Effect of nanostructure on the properties of water at the water-hydrophobic interface: a molecular dynamics simulation. Langmuir (2005) 0.80
Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains. J Phys Chem B (2005) 0.80
Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts. Faraday Discuss (2010) 0.79
Vapor-liquid critical and interfacial properties of square-well fluids in slit pores. J Chem Phys (2009) 0.79
IBIsCO: a molecular dynamics simulation package for coarse-grained simulation. J Comput Chem (2011) 0.78
Polymer directed aggregation and dispersion of anisotropic nanoparticles. Soft Matter (2014) 0.78
Temperature dependence of coarse-grained potentials for liquid hexane. Phys Chem Chem Phys (2010) 0.78
Molecular dynamics simulation in the grand canonical ensemble. J Comput Chem (2007) 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
A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane. J Hazard Mater (2009) 0.77
Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6. J Phys Chem B (2007) 0.77
Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration. Macromol Rapid Commun (2009) 0.77
Ion binding to cucurbit[6]uril: structure and dynamics. J Phys Chem B (2006) 0.77
How good are coarse-grained polymer models? A comparison for atactic polystyrene. Chemphyschem (2012) 0.77
Molecular simulation study of vapor-liquid critical properties of a simple fluid in attractive slit pores: crossover from 3D to 2D. J Phys Chem B (2010) 0.76
Higher-order virial coefficients of water models. J Phys Chem B (2007) 0.76
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
Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase. Biol Chem (2014) 0.75
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
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
Water permeability of poly(ethylene terephthalate): a grand canonical ensemble molecular dynamics simulation study. J Chem Phys (2009) 0.75
Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies. Chemphyschem (2005) 0.75
Excess entropy scaling for the segmental and global dynamics of polyethylene melts. Phys Chem Chem Phys (2014) 0.75
Surface effect on the electromelting behavior of nanoconfined water. Phys Chem Chem Phys (2015) 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
Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals. J Chem Phys (2008) 0.75
Prewetting transitions of one site associating fluids. J Chem Phys (2010) 0.75
Interface between platinum(111) and liquid isopropanol (2-propanol): a model for molecular dynamics studies. J Chem Phys (2007) 0.75
Evaporation of nanodroplets on heated substrates: a molecular dynamics simulation study. Langmuir (2013) 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
Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers. J Chem Phys (2012) 0.75
Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores. J Chem Phys (2010) 0.75
Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method. J Chem Phys (2010) 0.75
The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation. Phys Chem Chem Phys (2005) 0.75
Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface. J Mol Model (2014) 0.75
Reverse nonequilibrium molecular dynamics calculation of the Soret coefficient in liquid heptane/benzene mixtures. J Phys Chem B (2008) 0.75
Molecular dynamics simulation of aqueous NaF and NaI solutions near a hydrophobic surface. J Phys Chem B (2005) 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
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
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
Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principles. J Comput Chem (2015) 0.75
Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation. J Chem Phys (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
Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations. J Chem Phys (2011) 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
Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using OpenMP. J Chem Inf Model (2005) 0.75
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain. J Chem Phys (2011) 0.75
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate). J Chem Phys (2013) 0.75
Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs. J Chem Phys (2013) 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
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
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
A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships. Chemphyschem (2012) 0.75
Effect of confinement on the solid-liquid coexistence of Lennard-Jones fluid. J Chem Phys (2013) 0.75