Florian Müller-Plathe
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(Suggest an Edit or Addition)According to Wikipedia, Florian Müller-Plathe is a German theoretical chemist and professor for theoretical physical chemistry at Technische Universität Darmstadt. Academic career Müller-Plathe studied chemistry at the Ludwig Maximilian University of Munich, Germany and obtained his PhD at the Max Planck Institute for Astrophysics in Garching, Germany, under the guidance of Geerd Diercksen. He spent several years as a post-doctoral researcher at Daresbury Laboratory, UK, and at ETH Zurich, Switzerland , with Wilfred F. van Gunsteren, where he was awarded his habilitation in physical chemistry in 1994. He led a research group at the Max Planck Institute for Polymer Research, Mainz, Germany, from 1996 until 2002, when he was appointed full professor of physical chemistry at the Jacobs University Bremen, Germany. In 2005, Müller-Plathe accepted a position as a full professor for theoretical physical chemistry at Technische Universität Darmstadt. He was vice-dean for research of the chemistry department at TU Darmstadt from 2007 to 2013. Müller-Plathe was coordinator of the Priority Programme 1369 Polymer-Solid-Contacts – Interfaces & Interphases of the Deutsche Forschungsgemeinschaft.
Florian Müller-Plathe's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity (1997) (1151)
- Deriving effective mesoscale potentials from atomistic simulations (2002) (1020)
- Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back. (2002) (701)
- Reversing the perturbation in nonequilibrium molecular dynamics: an easy way to calculate the shear viscosity of fluids. (1999) (325)
- Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives (2000) (312)
- Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate. (2009) (239)
- Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations (2011) (229)
- Permeation of polymers — a computational approach (1994) (228)
- Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains. (2005) (213)
- Computer simulation of a polymer electrolyte: Lithium iodide in amorphous poly(ethylene oxide) (1995) (184)
- Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures (2008) (183)
- Transferability of coarse-grained force fields: the polymer case. (2008) (179)
- Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts: Structure, Thermodynamic Properties, Chain Conformation, and Entanglements (2007) (161)
- Dynamics of small molecules in bulk polymers (1994) (157)
- Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study (2012) (154)
- Force field parametrization by weak coupling. Re-engineering SPC water (1995) (151)
- Formation of Chain-Folded Structures in Supercooled Polymer Melts Examined by MD Simulations (2002) (148)
- The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations (2009) (142)
- Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics. (2005) (140)
- YASP: A molecular simulation package (1993) (131)
- Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles (2012) (130)
- Diffusion of penetrants in amorphous polymers: A molecular dynamics study (1991) (129)
- Cause and Effect Reversed in Non-Equilibrium Molecular Dynamics: An Easy Route to Transport Coefficients (1999) (125)
- 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. (2011) (122)
- Local Structure and Dynamics in Solvent-Swollen Polymers (1996) (112)
- Computational evidence for anomalous diffusion of small molecules in amorphous polymers (1992) (110)
- Automatic parameterization of force fields for liquids by simplex optimization (1999) (107)
- The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics (2002) (101)
- Molecular Dynamics Simulation of a Silica Nanoparticle in Oligomeric Poly(methyl methacrylate): A Model System for Studying the Interphase Thickness in a Polymer–Nanocomposite via Different Properties (2013) (96)
- Multiscale Problems in Polymer Science: Simulation Approaches (2001) (96)
- Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation (1998) (93)
- Hydrophilicity and Lipophilicity of Cellulose Crystal Surfaces. (2001) (91)
- Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method. (2010) (91)
- A combined quantum/classical molecular dynamics study of the catalytic mechanism of HIV protease. (1996) (86)
- Gas sorption and transport in polyisobutylene: Equilibrium and nonequilibrium molecular dynamics simulations (1993) (86)
- From mesoscale back to atomistic models: a fast reverse-mapping procedure for vinyl polymer chains. (2007) (86)
- Molecular dynamics simulation of gas transport in amorphous polypropylene (1992) (85)
- How good are coarse-grained polymer models? A comparison for atactic polystyrene. (2012) (85)
- Multiscale simulation in polymer science (2002) (81)
- Scale-Hopping in Computer Simulations of Polymers (2002) (80)
- Multicentered Gaussian‐based potentials for coarse‐grained polymer simulations: Linking atomistic and mesoscopic scales (2005) (78)
- Correlation between dynamic heterogeneity and local structure in a room-temperature ionic liquid: a molecular dynamics study of [bmim][PF(6)]. (2010) (75)
- Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water-ethanol mixture: structure and dynamics studied by molecular dynamics simulation (1997) (72)
- Classical reactive molecular dynamics implementations: state of the art. (2012) (68)
- Different States of Water in Hydrogels (1998) (68)
- How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene (2013) (67)
- Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration. (2009) (65)
- Thermal rectification in nanosized model systems: A molecular dynamics approach (2010) (64)
- IBIsCO: A molecular dynamics simulation package for coarse‐grained simulation (2011) (63)
- Molecular dynamics simulation in the grand canonical ensemble (2007) (62)
- Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble. (2008) (61)
- Molecular dynamics simulation of sorption of gases in polystyrene (2007) (61)
- Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs. (2013) (61)
- Simulation Studies for Liquid Phenol: Properties Evaluated and Tested over a Range of Temperatures (1998) (61)
- Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model. (2010) (60)
- Chain and local dynamics of polyisoprene as probed by experiments and computer simulations (2003) (60)
- Mechanical behavior and interphase structure in a silica–polystyrene nanocomposite under uniaxial deformation (2012) (59)
- Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements (2013) (59)
- Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study. (2015) (58)
- Structure and mobility of nanoconfined polyamide-6,6 oligomers: application of a molecular dynamics technique with constant temperature, surface area, and parallel pressure. (2009) (58)
- Atomistic Simulation of the Water Influence on the Local Structure of Polyamide 6,6 (2004) (58)
- Calculation of the lifetime of positronium in polymers via molecular dynamics simulations (2000) (56)
- The breakdown of the Stokes-Einstein relation in supercooled binary liquids (2003) (55)
- A Refined All-Atom Model for the Ionic Liquid 1-n-Butyl 3-Methylimidazolium bis(Trifluoromethylsulfonyl)imide [bmim][Tf2N] (2007) (55)
- A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethane (1995) (54)
- Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6 (2011) (53)
- Reverse Non-equilibrium Molecular Dynamics (2004) (53)
- The Soret effect in dilute polymer solutions: influence of chain length, chain stiffness, and solvent quality. (2006) (52)
- Anisotropic diffusion of small penetrants in the delta crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study (2002) (52)
- Coarse-grained modeling for macromolecular chemistry. (2012) (52)
- 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. (2011) (51)
- Evaporation of nanodroplets on heated substrates: a molecular dynamics simulation study. (2013) (50)
- Parallelizing a Molecular Dynamics Algorithm on a Multiprocessor Workstation Using OpenMP (2005) (49)
- Chain stiffness intensifies the reptation characteristics of polymer dynamics in the melt. (2000) (49)
- The influence of interaction details on the thermal diffusion in binary Lennard-Jones liquids (2001) (49)
- Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation. (2016) (48)
- A NEW MECHANISM FOR PENETRANT DIFFUSION IN AMORPHOUS POLYMERS : MOLECULAR DYNAMICS SIMULATIONS OF PHENOL DIFFUSION IN BISPHENOL-A-POLYCARBONATE (1999) (48)
- 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. (2009) (46)
- Multi-colour algorithms in molecular simulation: vectorisation and parallelisation of internal forces and constraints (1991) (45)
- Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6. (2007) (45)
- Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations (2010) (45)
- Thermal Transport at Solid-Liquid Interfaces: High Pressure Facilitates Heat Flow through Nonlocal Liquid Structuring. (2017) (44)
- An Arlequin-based method to couple molecular dynamics and finite element simulations of amorphous polymers and nanocomposites (2013) (44)
- A coarse-grained model for polyphenylene dendrimers : Switching and backfolding of planar three-fold core dendrimers (2007) (44)
- Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation study (2008) (44)
- Viscosity of nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation. (2010) (44)
- Molecular dynamics simulations of polyaminoamide (PAMAM) dendrimer aggregates: molecular shape, hydrogen bonds and local dynamics (2009) (44)
- How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility (2014) (43)
- Critical Parameters and Surface Tension of the Room Temperature Ionic Liquid [bmim][PF₆]: A Corresponding-States Analysis of Experimental and New Simulation Data (2010) (43)
- Preparing relaxed systems of amorphous polymers by multiscale simulation: Application to cellulose (2004) (43)
- Temperature dependence of coarse-grained potentials for liquid hexane. (2011) (43)
- Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces. (2015) (43)
- Structure and Mobility of Poly(ethylene terephthalate): A Molecular Dynamics Simulation Study (2009) (43)
- Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts. (2010) (43)
- Nonequilibrium molecular dynamics methods for computing the thermal conductivity: application to amorphous polymers. (2007) (42)
- Microscopic dynamics in water-swollen poly(vinyl alcohol) (1998) (42)
- Molecular dynamics simulation of water influence on local structure of nanoconfined polyamide-6,6. (2011) (42)
- A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups (2011) (42)
- Influence of contact-line curvature on the evaporation of nanodroplets from solid substrates. (2014) (41)
- Double-walled carbon nanotube array for CO2 and SO2 adsorption. (2015) (40)
- A kinetic chain growth algorithm in coarse‐grained simulations (2016) (39)
- Contact angles from Young's equation in molecular dynamics simulations. (2017) (38)
- Reactive molecular dynamics with material-specific coarse-grained potentials: growth of polystyrene chains from styrene monomers. (2010) (38)
- Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate). (2013) (38)
- Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds. (2008) (37)
- Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method (1995) (37)
- CG-OPT: A software package for automatic force field design (2002) (37)
- Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate [bmim][pf6] computed by reverse nonequilibrium molecular dynamics. (2008) (37)
- Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2 (1987) (36)
- CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption (2015) (35)
- Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations. (2011) (34)
- Cyclohexane−Benzene Mixtures: Thermodynamics and Structure from Atomistic Simulations (2004) (34)
- Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics (2007) (33)
- Effect of nanostructure on the properties of water at the water-hydrophobic interface: a molecular dynamics simulation. (2005) (33)
- An improved dimethyl sulfoxide force field for molecular dynamics simulations (2003) (33)
- Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution (1998) (32)
- Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain. (2011) (32)
- On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics (2014) (32)
- Consistency of Ion Adsorption and Excess Surface Tension in Molecular Dynamics Simulations of Aqueous Salt Solutions (2008) (32)
- Molecular Dynamics of Benzene in Neat Liquid and a Solution Containing Polystyrene.13C Nuclear Magnetic Relaxation and Molecular Dynamics Simulation Results (2000) (31)
- The dipole polarizability of Li (1988) (31)
- Reverse nonequilibrium molecular-dynamics calculation of the Soret coefficient in liquid benzene/cyclohexane mixtures. (2005) (31)
- Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes (2012) (30)
- Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations. (2009) (30)
- Modeling of poly(isoprene) melts on different scales (2002) (30)
- Backmapping coarse-grained polymer models under sheared nonequilibrium conditions. (2009) (30)
- Cooperative effects in the transport of small molecules through an amorphous polymer matrix. (1993) (29)
- A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions (2016) (29)
- Pseudoatoms of the electron density (1992) (28)
- Interfacial properties of an ionic liquid by molecular dynamics. (2010) (28)
- Anisotropy of the thermal conductivity in a crystalline polymer: reverse nonequilibrium molecular dynamics simulation of the delta phase of syndiotactic polystyrene. (2009) (28)
- Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states. (2016) (26)
- Morphology of Phosphonic Acid-Functionalized Block Copolymers Studied by Dissipative Particle Dynamics (2009) (26)
- Theoretical considerations about chiral PCBs and their methylthio and methylsulfonyl metabolites being possibly present as stable enantiomers (1997) (26)
- Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites. (2018) (26)
- Parallelising a molecular dynamics algorithm on a multi-processor workstation (1990) (25)
- Thermal diffusion measurements and simulations of binary mixtures of spherical molecules. (2007) (25)
- Mobility Enhancement in Amorphous Polyamide 6,6 Induced by Water Sorption: A Molecular Dynamics Simulation Study (2004) (25)
- Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers. (2018) (25)
- Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory. (2017) (25)
- Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations. (2016) (24)
- Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations. (2009) (24)
- SOLVENT DYNAMICS IN SWOLLEN POLYMERS (1996) (24)
- Water permeability of poly(ethylene terephthalate): a grand canonical ensemble molecular dynamics simulation study. (2009) (24)
- Thermal transport at a solid-nanofluid interface: from increase of thermal resistance towards a shift of rapid boiling. (2017) (24)
- Unexpected diffusion behavior of gas molecules in crystalline poly(4‐methyl‐1‐pentene) (1995) (24)
- A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation. (2017) (24)
- Gaussian Charge Distributions for Incorporation of Electrostatic Interactions in Dissipative Particle Dynamics: Application to Self-Assembly of Surfactants. (2019) (24)
- The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution. (2015) (24)
- Can Continuum Thermodynamics Characterize Wenzel Wetting States of Water at the Nanometer Scale? (2012) (23)
- Mechanisms of Nucleation and Solid-Solid-Phase Transitions in Triblock Janus Assemblies. (2021) (23)
- Reptation and constraint release dynamics in bidisperse polymer melts. (2014) (23)
- Interface between platinum(111) and liquid isopropanol (2-propanol): a model for molecular dynamics studies. (2007) (23)
- Loss of molecular roughness upon coarse-graining predicts the artificially accelerated mobility of coarse-grained molecular simulation models. (2020) (22)
- Molecular Dynamics Study on the Thermal Conductivity of the End-grafted Carbon Nanotubes Filled Polyamide-6.6 Nanocomposites (2018) (22)
- Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface. (2018) (22)
- Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+ (1987) (22)
- A comparison of staggered solution schemes for coupled particle–continuum systems modeled with the Arlequin method (2012) (22)
- Fully numerical restricted Hartree-Fock calculations on open-shell hydrides: On the basis-set truncation error (1988) (22)
- Local bond order parameters for accurate determination of crystal structures in two and three dimensions. (2018) (21)
- An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures (1996) (21)
- Mesoscale Molecular Dynamics Simulations of the Force between Surfaces with Grafted Poly(ethylene oxide) Chains Derived from Atomistic Simulations (2010) (21)
- Molecular dynamics simulation of aqueous NaF and NaI solutions near a hydrophobic surface. (2005) (21)
- Determining the local shear viscosity of a lipid bilayer system by reverse non-equilibrium molecular dynamics simulations. (2009) (21)
- Molecular Dynamics with a Quantum‐Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen (1996) (20)
- Polymeric Flower-Like Microparticles from Self-Assembled Cellulose Stearoyl Esters. (2015) (20)
- A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise. (2005) (20)
- Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations (2011) (20)
- Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane. (2008) (20)
- Molecular dynamics simulation of liquid tetrahydrofuran: on the uniqueness of force fields (2003) (20)
- Molecular Mobility in Cyclic Hydrocarbons: A Simulation Study (1999) (20)
- Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework. (2016) (20)
- Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy (2013) (19)
- Predicting the mobility increase of coarse-grained polymer models from excess entropy differences. (2020) (18)
- Molecular dynamics simulation of water near nanostructured hydrophobic surfaces: interfacial energies. (2005) (18)
- Hartree-fock-limit properties for SiC, SiN, Si2, Si2* AND SiS (1989) (18)
- Distribution of the Number of Polymer Chains Grafted on Nanoparticles Fabricated by Grafting-to and Grafting-from Procedures (2018) (18)
- Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions (2012) (18)
- Self-Assembly Mechanisms of Triblock Janus Particles. (2019) (18)
- Orientation of Liquid Crystal Monolayers on Polyimide Alignment Layers: A Molecular Dynamics Simulation Study (2001) (18)
- Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations (2014) (17)
- Solid–Liquid and Solid–Solid Phase Diagrams of Self-Assembled Triblock Janus Nanoparticles from Solution (2018) (17)
- Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example (2016) (17)
- Achieving super computer performance with a DSP array processor (1992) (16)
- Towards a computational approach to penetrant diffusion in semicrystalline polymers (1991) (16)
- Molecular dynamics Simulations of cellulose oligomers: Conformational analysis (2004) (16)
- Ice and water droplets on graphite: a comparison of quantum and classical simulations. (2014) (16)
- Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations (1997) (15)
- Theoretical determination of the spectroscopic constants of the MgC molecule (1991) (15)
- Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations (2017) (15)
- The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation. (2005) (14)
- Structure and Dynamics of Liquid Diphenyl Carbonate Investigated by Molecular Dynamics Simulations (1999) (14)
- Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase. (2012) (14)
- Reverse nonequilibrium molecular dynamics calculation of the Soret coefficient in liquid heptane/benzene mixtures. (2008) (14)
- A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships. (2012) (14)
- How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration (2020) (14)
- A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations (2002) (13)
- Calculation of double differential cross sections for the interaction of electrons with a water molecule, clusters of water molecules, and liquid water (1989) (13)
- Nanostructures of ionic liquids do not break up under shear: A molecular dynamics study (2014) (13)
- Viscosity dependence and solvent effects in the photoisomerization of cis-stilbene: Insight from a molecular dynamics study with an ab initio potential-energy function (1999) (12)
- Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts. (2020) (12)
- Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics—Crystal orbital analysis (2011) (12)
- Heat transport through a biological membrane—An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods (2011) (12)
- The alignment of dichroic dyes in a nematic liquid crystal: a molecular dynamics investigation (2018) (12)
- Coarse-Graining in Polymer Simulations (2004) (12)
- Role of the interfacial area for structure and dynamics in polymer nanocomposites: molecular dynamics simulations of polystyrene with silica nanoparticles of different shapes (2016) (12)
- A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes. (2013) (11)
- Coarse-Grained Molecular Simulation Model for Gecko Feet Keratin. (2018) (11)
- Influence of Polymer Bidispersity on the Effective Particle–Particle Interactions in Polymer Nanocomposites (2019) (11)
- Excess entropy scaling for the segmental and global dynamics of polyethylene melts. (2014) (11)
- Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models (2016) (11)
- Molecular dynamics study of the mixing and demixing of a binary Lennard-Jones fluid (1994) (11)
- Effect of grafted chains on the heat transfer between carbon nanotubes in a polyamide-6.6 matrix: A molecular dynamics study (2017) (11)
- Tutorial: Can Nanostructuring Improve the Properties of Hydrophobic Surfaces? (2005) (10)
- A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane. (2009) (10)
- Sequence-Engineering Polyethylene-Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm. (2021) (10)
- Thermal Energy Transport across the Interface between Phase Change Material n-Heneicosane in Solid and Liquid Phases and Few-Layer Graphene (2019) (10)
- Adaptive‐numerical‐bias metadynamics (2017) (10)
- Coupled cluster polarisation propagator study of the photodetachment cross section of Li (1988) (10)
- Simulation of Elastomers by Slip-Spring Dissipative Particle Dynamics (2021) (9)
- The influence of thermostats and manostats on reverse nonequilibrium molecular dynamics calculations of fluid viscosities. (2008) (9)
- Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches (2014) (9)
- Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase. (2014) (9)
- Ab Initio Calculations of the Condensation of Phosphonic Acid and Methylphosphonic Acid: Chemical Properties of Potential Electrolyte Materials for Fuel Cell Applications (2008) (9)
- A reverse nonequilibrium molecular dynamics method for calculating the mutual diffusion coefficient for binary fluids (2015) (9)
- Molecular Simulation in Polymer Science: Understanding Experiments Better (2000) (9)
- Ion binding to cucurbit[6]uril: structure and dynamics. (2006) (9)
- PARALLACS : A BENCHMARK FOR PARALLEL MOLECULAR DYNAMICS (1994) (8)
- Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions. (2022) (8)
- Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study (2009) (8)
- Solvation In Polymers (2008) (8)
- Molecular Simulation: Understanding Polymer Gels at the Molecular Level (1998) (8)
- A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation (2014) (8)
- Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts (2020) (8)
- Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate. (2017) (8)
- The elucidation of enzymatic reaction mechanisms by computer simulation: Human immunodeficiency virus protease catalysis (1998) (7)
- 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 (2014) (7)
- Polymer Chain Collapse upon Rapid Solvent Exchange: Slip-Spring Dissipative Particle Dynamics Simulations with an Explicit-Solvent Model (2017) (7)
- The Influence of Entanglements on the Dynamics of Flash Nanoprecipitation: A Slip-Spring Dissipative-Particle-Dynamics Investigation (2020) (7)
- Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant-Lubricant Oil System. (2015) (7)
- A geometric approach to identify cavities in particle systems (2015) (6)
- Application of Reverse Nonequilibrium Molecular Dynamics to the Calculation of the Mutual Diffusion Coefficient of Alkane Mixtures. (2018) (6)
- Estimating imprecision profiles in biochemical analysis. (1998) (6)
- Different Stages of Polymer-Chain Collapse Following Solvent Quenching–Scaling Relations from Dissipative Particle Dynamics Simulations (2020) (6)
- Surface-Induced Interphases During Curing Processes Between Bi- and Pentafunctional Components: Reactive Coarse-Grained Molecular Dynamics Simulations (2012) (6)
- Robustness of a new molecular dynamics-finite element coupling approach for soft matter systems analyzed by uncertainty quantification. (2015) (6)
- Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene – Silica nanocomposites (2016) (5)
- Properties of the BCl molecule studied by fourth‐order many‐body perturbation theory (1987) (5)
- Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs (2021) (5)
- Parallel molecular dynamics on a multi signalprocessor system (1993) (5)
- Monte Carlo Simulations of SO2, H2S, and CO2 Adsorption in Charged Single-Walled Carbon Nanotube Arrays (2020) (5)
- Rebound Suppression of a Droplet Impacting on a Supersolvophobic Surface by a Small Amount of Polymer Additives. (2020) (4)
- Calculation of the Work of Adhesion of Solid-Liquid Interfaces by Molecular Dynamics Simulations (2016) (4)
- Erratum: "Double-walled carbon nanotube array for CO2 and SO2 adsorption" [J. Chem. Phys. 143, 124701 (2015)]. (2015) (4)
- How Does Gecko Keratin Stick to Hydrophilic and Hydrophobic Surfaces in the Presence and Absence of Water? An Atomistic Molecular Dynamics Investigation. (2022) (4)
- Combining quantum chemistry and molecular simulation (1997) (4)
- Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique. (2022) (4)
- Mono- and dilayer modifications of lithium lattice parameters (1990) (4)
- The role of the envelope protein in the stability of a coronavirus model membrane against an ethanolic disinfectant. (2021) (4)
- How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative Particle Dynamics Simulation Study (2022) (4)
- Gecko Adhesion on Flat and Rough Surfaces: Simulations with a Multi-Scale Molecular Model. (2022) (4)
- Selective hydrogenation of 1,5,9-cyclo-dodecatriene towards cyclo-dodecene (2008) (4)
- Comment on "a nonequilibrium molecular-dynamics method for thermal conductivities based on thermal noise" [J. Chem. Phys. 122, 081103 (2005)]. (2005) (3)
- Effect of Polymer on the Contact Line Friction of a Capillary Bridge (2022) (3)
- A DETAILED MONTE CARLO INVESTIGATION OF THE TRICRITICAL REGION OF A BIAXIAL LIQUID CRYSTAL SYSTEM (1999) (3)
- Compatibilization Efficiency of Additives in Homopolymer Blends: A Dissipative Particle Dynamics Study (2021) (3)
- Nonnuclear Maxima in the Charge Density (1993) (3)
- Water uptake by gecko β-keratin and the influence of relative humidity on its mechanical and volumetric properties (2022) (3)
- Shear viscosity calculations through a reverse nonequilibrium method (2007) (3)
- The Interface Between Platinum(111) and Poly(vinyl Alcohol) Melt: A Molecular Dynamics Study (2007) (2)
- Effect of Defects on the Interfacial Thermal Conductance between n-Heneicosane in Solid and Liquid Phases and a Graphene Monolayer (2021) (2)
- Compatibilization Efficiency of Graft Copolymers in Incompatible Polymer Blends: Dissipative Particle Dynamics Simulations Combined with Machine Learning (2022) (2)
- Extending reverse nonequilibrium molecular dynamics to the calculation of mutual diffusion coefficients in molecular fluid mixtures (2016) (2)
- Molecular Simulation of Polymers: From Concepts to Industrial Applications (2001) (2)
- Application of the Two-dimensional Fully-Numerical RHF Method to Open-Shell Hydrides (1989) (1)
- Contact line friction and dynamic contact angles of a capillary bridge between superhydrophobic nanostructured surfaces. (2022) (1)
- Supporting Information : Thermal transport at solid-nanofluid interface : from the increase of thermal resistance towards the shift of rapid boiling (2017) (1)
- Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining. (2022) (1)
- Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach. (2022) (1)
- Conductance Switching in Liquid Crystal-Inspired Self-Assembled Monolayer Junctions. (2022) (1)
- Molecular Structure and Dynamics in Wet Gecko β-Keratin. (2022) (1)
- Mobility of Polymer Melts in a Regular Array of Carbon Nanotubes. (2022) (1)
- Group interaction modelling of polymer properties. By David Porter, Marcel Dekker, New York 1995, X, 512 pp., hardcover, $165.00, ISBN 0‐8247‐9599‐7 (1996) (1)
- Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers. (2021) (1)
- Gecko adhesion: a molecular-simulation perspective on the effect of humidity. (2022) (1)
- Adsorption and separation of binary and ternary mixtures of SO 2 , CO 2 and N 2 by ordered carbon nanotube arrays : grand-canonical Monte Carlo simulations (2016) (1)
- Suppressing the rebound of impacting droplets from solvophobic surfaces by polymer additives: polymer adsorption and molecular mechanisms. (2021) (1)
- Hip, hip, Soret! (2002) (0)
- Slip-Spring Hybrid Particle-Field Molecular Dynamics for Coarse-Graining Branched Polymer Melts: Polystyrene Melts as an Example. (2022) (0)
- Molecular Dynamics Simulations of PVA / Pt(111) Interfaces (2008) (0)
- The Thermal Conductivity of Amorphous Polymers Calculated by Non‐Equilibrium Molecular Dynamics Simulation (2008) (0)
- Special Issue Polymer Interfaces and Interphases (2014) (0)
- 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 (2014) (0)
- Understanding Humidity-Enhanced Adhesion of Geckos: Deep Neural Network-Assisted Multi-Scale Molecular Modeling. (2023) (0)
- Molecular Simulation of Transport in Liquids and Polymers (2010) (0)
- Computing the Work of Solid–Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights (2022) (0)
- A comparison of staggered solution schemes for coupled particle–continuum systems modeled with the Arlequin method (2011) (0)
- Boron-modified perhydropolysilazane towards facile synthesis of amorphous SiBN ceramic with excellent thermal stability (2022) (0)
- REVIEW OF SEVERAL BOOKS ON POLYMER SCIENCE (2009) (0)
- TEQUILA: displaying molecular distance maps. (1991) (0)
- Computer Simulations of Dense Polymers (2019) (0)
- Computer Simulations of Dense Computers (2000) (0)
- A molecular dynamics study of ring formation in flexible molecules (1991) (0)
- Multi-scale modelling and dynamics (2016) (0)
- O ct 2 00 0 Multi-scale modeling of poly ( isoprene ) melts (2008) (0)
- Reactive coarse-grained molecular dynamics simulation of cross-linking epoxy resins (2014) (0)
- Correction to "Microscopic Structure and Dynamics of Wet Gecko β-Keratin". (2023) (0)
- Book Review (2004) (0)
- 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. (2008) (0)
- Monte Carlo Simulations of SO₂, H₂S, and CO₂ Adsorption in Charged Single-Walled Carbon Nanotube Arrays (2020) (0)
- Thermal diffusion studies in realistic molecular liquids and model polymer solutions via reverse nonequilibrium molecular dynamics (2006) (0)
- Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example (2016) (0)
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