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List of works by Florian Müller-Plathe

A Coarse-Grained Model for Polyphenylene Dendrimers: Switching and Backfolding of Planar Three-Fold Core Dendrimers

scientific article published in September 2007

A Coarse-Grained Molecular Simulation Model for Gecko-Feet Keratin

scientific article published in February 2018

A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation

scientific article published on 14 February 2017

A comparison of sulfur mustard and heptane penetrating a dipalmitoylphosphatidylcholine bilayer membrane

scientific article

A kinetic chain growth algorithm in coarse-grained simulations.

scientific article published on 28 September 2016

A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships

scientific article

A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise

scientific article published on 01 February 2005

A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity

article by Florian Müller-Plathe published 8 April 1997 in Journal of Chemical Physics

A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes.

scientific article

Adaptive-numerical-bias metadynamics.

scientific article published on 26 September 2017

Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

scientific article published on 01 March 2022

Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

scientific article published on 18 January 2016

Anisotropy of the thermal conductivity in a crystalline polymer: reverse nonequilibrium molecular dynamics simulation of the delta phase of syndiotactic polystyrene

scientific article published on 01 April 2009

Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations

scientific article published on 01 November 2009

Application of Reverse Nonequilibrium Molecular Dynamics to the Calculation of the Mutual Diffusion Coefficient of Alkane Mixtures

scientific article published on 24 September 2018

Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate

scientific article published in November 2009

Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts

scientific article published on 03 October 2020

Azobenzene switch with a long-lived cis-state to photocontrol the enzyme activity of a histone deacetylase-like amidohydrolase

scientific article published on 01 April 2014

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

scientific article published on 13 February 2009

Can Continuum Thermodynamics Characterize Wenzel Wetting States of Water at the Nanometer Scale?

scientific article published in May 2012

Classical Reactive Molecular Dynamics Implementations: State of the Art ⬇️

scientific article published on January 27, 2012

Coarse-Grained Modeling for Macromolecular Chemistry ⬇️

scientific article published on January 1, 2012

Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts: Structure, Thermodynamic Properties, Chain Conformation, and Entanglements

scientific article published in May 2007

Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers

scientific article published on 20 December 2017

Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back

scientific article

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

scientific article published on 04 December 2020

Comment on "a nonequilibrium molecular-dynamics method for thermal conductivities based on thermal noise" [J. Chem. Phys. 122, 081103 (2005)].

scientific article published in December 2005

Contact angles from Young's equation in molecular dynamics simulations.

scientific article published in August 2017

Correction to “Molecular Structure and Dynamics of Wet Gecko β-Keratin”

scientific article published in 2023

Correlation between dynamic heterogeneity and local structure in a room-temperature ionic liquid: a molecular dynamics study of [bmim][PF(6)]

scientific article published on 01 June 2010

Correlation between thermal conductivity and bond length alternation in carbon nanotubes: a combined reverse nonequilibrium molecular dynamics--crystal orbital analysis

scientific article published on 01 January 2011

Deriving effective mesoscale potentials from atomistic simulations

scientific article published in October 2003

Determining the local shear viscosity of a lipid bilayer system by reverse non-equilibrium molecular dynamics simulations

scientific article published in September 2009

Double-walled carbon nanotube array for CO2 and SO2 adsorption

scientific article published on 01 September 2015

Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces

scientific article published on 21 July 2015

Effect of nanostructure on the properties of water at the water-hydrophobic interface: a molecular dynamics simulation

scientific article published on 01 April 2005

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.

scientific article published on 8 January 2009

Erratum: "Double-walled carbon nanotube array for CO2 and SO2 adsorption" [J. Chem. Phys. 143, 124701 (2015)]

scientific article published on 01 October 2015

Evaporation of nanodroplets on heated substrates: a molecular dynamics simulation study

scientific article

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

scientific article published in November 2014

Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds

scientific article published in October 2008

Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

scientific article published on 01 January 2010

Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate

scientific article published on March 2017

Free energy approximations in simple lattice proteins

From mesoscale back to atomistic models: a fast reverse-mapping procedure for vinyl polymer chains

scientific article published on 24 February 2007

Gaussian Charge Distributions for Incorporation of Electrostatic Interactions in Dissipative Particle Dynamics: Application to Self-Assembly of Surfactants

scientific article published on 13 June 2019

How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration

scientific article published on 10 November 2020

How Does Gecko Keratin Stick to Hydrophilic and Hydrophobic Surfaces in the Presence and Absence of Water? An Atomistic Molecular Dynamics Investigation

scientific article published in 2022

How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative Particle Dynamics Simulation Study

scientific article published on 14 March 2022

How good are coarse-grained polymer models? A comparison for atactic polystyrene.

scientific article published on 19 June 2012

Hydrophilicity and Lipophilicity of Cellulose Crystal Surfaces

scientific article published on 01 October 2001

IBIsCO: a molecular dynamics simulation package for coarse-grained simulation

scientific article

Ice and water droplets on graphite: A comparison of quantum and classical simulations

scientific article published on 01 November 2014

Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states

scientific article published in September 2016

Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation

scientific article published on 15 February 2016

Influence of contact-line curvature on the evaporation of nanodroplets from solid substrates

scientific article published on 21 July 2014

Interface between platinum(111) and liquid isopropanol (2-propanol): a model for molecular dynamics studies

scientific article published on 01 February 2007

Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations

Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration

scientific article published on 16 March 2009

Interfacial properties of an ionic liquid by molecular dynamics

scientific article published in May 2010

Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework.

scientific article published on 24 May 2016

Ion binding to cucurbit[6]uril: structure and dynamics

scientific article published on 01 July 2006

Local Structure and Dynamics oftrans-Polyisoprene Oligomers

scientific article published in February 2001

Local bond order parameters for accurate determination of crystal structures in two and three dimensions

scientific article published on 01 October 2018

Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models

scientific article published on 13 February 2020

Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains

scientific article published in October 2005

Mechanical behavior and interphase structure in a silica–polystyrene nanocomposite under uniaxial deformation ⬇️

scientific article published on July 2, 2012

Mechanisms of Nucleation and Solid–Solid-Phase Transitions in Triblock Janus Assemblies

scientific article published on 06 February 2021

Mobility of Polymer Melts in a Regular Array of Carbon Nanotubes

scientific article published on 26 May 2022

Molecular Dynamics Simulation of Water Influence on Local Structure of Nanoconfined Polyamide-6,6 ⬇️

scientific article published on July 21, 2011

Molecular Dynamics Simulation of Water Near Nanostructured Hydrophobic Surfaces: Interfacial Energies

article

Molecular Structure and Dynamics in Wet Gecko β-Keratin

scientific article published in 2022

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface

scientific article published in April 2018

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

scientific article published on 31 October 2014

Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid--soft-matter interphase ⬇️

scientific article published on September 27, 2012

Molecular dynamics simulation in the grand canonical ensemble

scientific article

Molecular dynamics simulation of aqueous NaF and NaI solutions near a hydrophobic surface

scientific article published on 01 April 2005

Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble

scientific article

Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane

scientific article published on 31 May 2008

Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites

scientific article published on 01 November 2018

Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6.

scientific article published on 7 September 2007

Nonequilibrium molecular dynamics methods for computing the thermal conductivity: application to amorphous polymers

scientific article published on 25 May 2007

Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain

scientific article published on 01 April 2011

Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using OpenMP.

scientific article published on November 2005

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

scientific article published on 20 December 2010

Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study

scientific article published in July 2015

Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences

scientific article published on 19 February 2020

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

scientific article published on 13 December 2010

Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers ⬇️

scientific article published on November 4, 2010

Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs

scientific article published on 01 March 2013

Reptation and constraint release dynamics in bidisperse polymer melts

scientific article published on 01 November 2014

Reverse nonequilibrium molecular dynamics calculation of the Soret coefficient in liquid heptane/benzene mixtures.

scientific article published in November 2008

Reverse nonequilibrium molecular-dynamics calculation of the Soret coefficient in liquid benzene/cyclohexane mixtures

scientific article published in September 2005

Robustness of a new molecular dynamics-finite element coupling approach for soft matter systems analyzed by uncertainty quantification

scientific article published on 01 March 2015

Self-Assembly Mechanisms of Triblock Janus Particles

scientific article published on 04 January 2019

Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions

scientific article published on 14 February 2022

Sequence-Engineering Polyethylene–Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm

scientific article published on 05 May 2021

Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate [bmim][pf6] computed by reverse nonequilibrium molecular dynamics

scientific article published on 18 June 2008

Slip-Spring Hybrid Particle-Field Molecular Dynamics for Coarse-Graining Branched Polymer Melts: Polystyrene Melts as an Example

scientific article published on 26 May 2022

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.

scientific article

Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method

scientific article published in July 2010

Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant-Lubricant Oil System

scientific article published on 19 August 2015

Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate).

scientific article published in September 2013

Structure and mobility of nanoconfined polyamide-6,6 oligomers: application of a molecular dynamics technique with constant temperature, surface area, and parallel pressure

scientific article

Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model

scientific article published on 25 March 2010

Temperature dependence of coarse-grained potentials for liquid hexane

scientific article published on 15 December 2010

The Soret effect in dilute polymer solutions: influence of chain length, chain stiffness, and solvent quality

scientific article published on 01 September 2006

The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution

scientific article published in December 2015

The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation

scientific article published on 27 July 2005

The influence of thermostats and manostats on reverse nonequilibrium molecular dynamics calculations of fluid viscosities

scientific article published in July 2008

The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations

scientific article published on 25 February 2009

Thermal Transport at Solid-Liquid Interfaces: High Pressure Facilitates Heat Flow through Nonlocal Liquid Structuring.

scientific article published on 12 April 2017

Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics

scientific article published in August 2005

Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations

scientific article published on 01 October 2009

Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations

scientific article published on 01 November 2011

Thermal diffusion measurements and simulations of binary mixtures of spherical molecules

scientific article published on 01 July 2007

Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations

scientific article published on 18 January 2010

Thermal transport at a solid-nanofluid interface: from increase of thermal resistance towards a shift of rapid boiling

scientific article published on 01 June 2017

Transferability of coarse-grained force fields: the polymer case.

scientific article

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

scientific article published on 25 October 2007

Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers

scientific article published on 06 May 2021

Viscosity of nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation

scientific article published on 01 January 2010

Water permeability of poly(ethylene terephthalate): a grand canonical ensemble molecular dynamics simulation study

scientific article published on 01 December 2009

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