Multiscale modeling of polyisoprene on graphite

Molecular dynamics of polyisoprene/polystyrene oligomer blends: The role of self-concentration and fluctuations on blend dynamics

(2013) Vagelis Harmandaris et al.   JOURNAL OF CHEMICAL PHYSICS

Equivalence of chain conformations in the surface region of a polymer melt and a single Gaussian chain under critical conditions

(2013) A. M. Skvortsov et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of binding to carbon black on the dynamics of 1,4-polybutadiene

(2013) J. H. Roh et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical reconstruction of realistic dynamics of highly coarse-grained cis-1,4-polybutadiene melts

(2013) I. Y. Lyubimov et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

(2013) Anastassia N. Rissanou et al.   JOURNAL OF NANOPARTICLE RESEARCH

How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene

(2013) Hossein Eslami et al.   Journal of Physical Chemistry C

Modeling of Polystyrene under Confinement: Exploring the Limits of Iterative Boltzmann Inversion

(2013) Beste Bayramoglu et al.   MACROMOLECULES

Polymer/Nanoparticle Interactions: Bridging the Gap

(2013) Yogendra Narayan Pandey et al.   MACROMOLECULES

Hierarchical simulations of hybrid polymer–solid materials

(2013) Karen Johnston et al.   Soft Matter

Bound Polymer Layer in Nanocomposites

(2013) Nicolas Jouault et al.   ACS Macro Letters

Three-step decay of time correlations at polymer-solid interfaces

(2012) L. Yelash et al.   EPL

Structure and dynamics of a polymer melt at an attractive surface

(2012) A. De Virgiliis et al.   EUROPEAN PHYSICAL JOURNAL E

Detailed atomistic Monte Carlo simulations of a polymer melt on a solid surface and around a nanoparticle

(2012) Yogendra Narayan Pandey et al.   JOURNAL OF CHEMICAL PHYSICS

A predictive multiscale computational framework for viscoelastic properties of linear polymers

(2012) Ying Li et al.   POLYMER

A molecular model for carbon black primary particles with internal nanoporosity

(2011) Shuai Ban et al.   CARBON

Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations

(2011) G. Milano et al.   Journal of Physical Chemistry C

A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups

(2011) Azadeh Ghanbari et al.   MACROMOLECULES

Further Consideration of Viscoelastic Two Glass Transition Behavior of Nanoparticle-Filled Polymers

(2011) Christopher G. Robertson et al.   MACROMOLECULES

Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6

(2011) Hossein Eslami et al.   MACROMOLECULES

Multiscale modeling of soft matter: scaling of dynamics

(2011) Dominik Fritz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids

(2011) I. Lyubimov et al.   PHYSICAL REVIEW E

Dynamics near the filler surface in natural rubber-silica nanocomposites

(2011) Daniel Fragiadakis et al.   POLYMER

Glass Transition and Interfacial Segmental Dynamics in Polymer-Particle Composites

(2011) C. G. Robertson et al.   RUBBER CHEMISTRY AND TECHNOLOGY

Analytical rescaling of polymer dynamics from mesoscale simulations

(2010) I. Y. Lyubimov et al.   JOURNAL OF CHEMICAL PHYSICS

Slow process in confined polymer melts: Layer exchange dynamics at a polymer solid interface

(2010) L. Yelash et al.   PHYSICAL REVIEW E

Comparative studies on effects of silica and titania nanoparticles on crystallization and complex segmental dynamics in poly(dimethylsiloxane)

(2010) P. Klonos et al.   POLYMER

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Rotational and Conformational Dynamics of a Model Polymer Melt at Solid Interfaces

(2009) Michael Vogel   MACROMOLECULES

Dielectric Spectroscopy Investigation of Relaxation in C60−Polyisoprene Nanocomposites

(2009) Yifu Ding et al.   MACROMOLECULES

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

(2009) Xiaoyu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transferability of coarse-grained force fields: The polymer case

(2008) Paola Carbone et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene

(2008) Tim Mulder et al.   MACROMOLECULAR THEORY AND SIMULATIONS