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An optimized united atom model for simulations of polymethylene melts
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Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains
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Packing Length Influence in Linear Polymer Melts on the Entanglement, Critical, and Reptation Molecular Weights
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Dynamics in entangled polyethylene melts
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October 2016 |
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Prediction of structural and thermomechanical properties of polymers from multiscale simulations
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January 2015 |
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Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics
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Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers
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Communication: Polymer entanglement dynamics: Role of attractive interactions
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Multiscale modeling of soft matter: scaling of dynamics
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January 2011 |
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July 1998 |
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Reconciliation of the Molecular Weight Dependence of Diffusion and Viscosity in Entangled Polymers
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Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations
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An enhanced entangled polymer model for dissipative particle dynamics
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April 2012 |
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Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies
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Entanglement interactions in polymers and the chain contour concentration
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A coarse-graining procedure for flexible polymer chains with bonded and nonbonded interactions
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Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
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Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene
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Reptation of a Polymer Chain in the Presence of Fixed Obstacles
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Combined Coarse-Grained and Atomistic Simulation of Liquid Bisphenol A−Polycarbonate: Liquid Packing and Intramolecular Structure
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January 2003 |
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Optimization of the OPLS-AA Force Field for Long Hydrocarbons
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Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations
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February 2009 |
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Static and dynamic properties of large polymer melts in equilibrium
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April 2016 |
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On the simulation of vapor–liquid equilibria for alkanes
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June 1998 |
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Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis -polybutadiene
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Evaluation of mapping schemes for systematic coarse graining of higher alkanes
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January 2017 |
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Coarse-grained simulations of amorphous and melted polyethylene
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February 2007 |
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Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations
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August 2003 |
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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January 1996 |
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Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation
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April 1990 |
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Entanglement constraints in polymer melts. A neutron spin echo study
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November 1992 |
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Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242
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Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials
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Quantitative Theory for Linear Dynamics of Linear Entangled Polymers
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An Automatic Coarse-Graining and Fine-Graining Simulation Method: Application on Polyethylene
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Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers
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Topological analysis of polymeric melts: Chain-length effects and fast-converging estimators for entanglement length
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How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene
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Detailed analysis of Rouse mode and dynamic scattering function of highly entangled polymer melts in equilibrium
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April 2017 |
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Challenges in Multiscale Modeling of Polymer Dynamics
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June 2013 |
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Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
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January 2009 |
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Entanglements of an End-Grafted Polymer Brush in a Polymeric Matrix
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November 2007 |
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Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology
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May 2011 |
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Systematic coarse-graining of atomistic models for simulation of polymeric systems
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Simulating the critical behaviour of complex fluids
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September 1993 |
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Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back
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