Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

The impact of resolution upon entropy and information in coarse-grained models

(2015) Thomas T. Foley et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Frédéric Leroy et al.   LANGMUIR

Structure and dynamics of polymer melt confined between two solid surfaces: A molecular dynamics study

(2014) Jalal Sarabadani et al.   JOURNAL OF CHEMICAL PHYSICS

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

(2014) Gregor Deichmann et al.   JOURNAL OF CHEMICAL PHYSICS

The molecular structure of the interface between water and a hydrophobic substrate is liquid-vapor like

(2014) Adam P. Willard et al.   JOURNAL OF CHEMICAL PHYSICS

Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures

(2014) Gabriele Tocci et al.   NANO LETTERS

Effective coarse-grained solid–fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces

(2014) Esther Forte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure-based coarse-graining for inhomogeneous liquid polymer systems

(2013) Motoo Fukuda et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

Interfacial Entropy of Water on Rigid Hydrophobic Surfaces

(2013) Fereshte Taherian et al.   LANGMUIR

What Is the Contact Angle of Water on Graphene?

(2013) Fereshte Taherian et al.   LANGMUIR

Hierarchical Multiscale Modeling of Polymer–Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene–Gold Systems

(2013) Karen Johnston et al.   MACROMOLECULES

Chemically transferable coarse-grained potentials from conditional reversible work calculations

(2012) E. Brini et al.   JOURNAL OF CHEMICAL PHYSICS

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

(2012) Pritam Ganguly et al.   Journal of Chemical Theory and Computation

On Interfacial Tension at a Rigid Apolar Wall–Water Interface

(2012) E. S. Machlin   LANGMUIR

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

(2012) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On developing coarse-grained models for biomolecular simulation: a review

(2012) Sereina Riniker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic coarse-graining methods for soft matter simulations – a review

(2012) Emiliano Brini et al.   Soft Matter

Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study

(2011) Azadeh Ghanbari et al.   MACROMOLECULES

Polymer–solid contacts described by soft, coarse-grained models

(2011) Marcus Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conditional reversible work method for molecular coarse graining applications

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

A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion

(2011) Karen Johnston et al.   Soft Matter

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

(2010) Frédéric Leroy et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale simulation of soft matter systems

(2009) Christine Peter et al.   FARADAY DISCUSSIONS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiscale modeling of emergent materials: biological and soft matter

(2009) Teemu Murtola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Open and Closed Edges of Graphene Layers

(2009) Zheng Liu et al.   PHYSICAL REVIEW LETTERS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The growth of AA graphite on (111) diamond

(2008) Jae-Kap Lee 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