Thermodynamic transferability of coarse-grained potentials for polymer–additive systems

A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions

(2012) Chunli Li et al.   MACROMOLECULES

Hierarchical modelling of polystyrene surfaces

(2012) Valentina Marcon et al.   Soft Matter

Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions

(2011) Jia-Wei Shen et al.   Journal of Chemical Theory and Computation

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

(2011) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Hossein Eslami et al.   MACROMOLECULES

Conditional reversible work method for molecular coarse graining applications

(2011) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of soft matter: scaling of dynamics

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

Basis of Solubility versusTCCorrelations in Polymeric Gas Separation Membranes

(2010) Nico F. A. van der Vegt et al.   MACROMOLECULES

Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations

(2010) Sudharsan Pandiyan et al.   MACROMOLECULES

Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

(2009) B. M. Mognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

(2009) Dominik Fritz et al.   MACROMOLECULES

Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model

(2009) Alessandra Villa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective force coarse-graining

(2009) Yanting Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hierarchical modeling of polymer permeation

(2009) Dominik Fritz et al.   Soft Matter

Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)

(2008) Chunxia Chen et al.   JOURNAL OF 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

Fast-Growth Thermodynamic Integration:  Calculating Excess Chemical Potentials of Additive Molecules in Polymer Microstructures

(2008) Berk Hess et al.   MACROMOLECULES

Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range

(2008) Berk Hess et al.   MACROMOLECULES