Hierarchical simulations of hybrid polymer–solid materials

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

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

Docking of Ubiquitin to Gold Nanoparticles

(2012) Giorgia Brancolini et al.   ACS Nano

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory

(2012) Rengin Peköz et al.   Journal of Physical Chemistry C

Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability

(2012) Karen Johnston et al.   Journal of Physical Chemistry C

Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations

(2012) Albert Rimola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Entanglements and Dynamics of Polymer Melts near a SWCNT

(2012) Argyrios Karatrantos et al.   MACROMOLECULES

Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

(2012) Karen Johnston et al.   Soft Matter

Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles

(2011) Thomas D. Daff et al.   CHEMISTRY OF MATERIALS

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Structural properties of atactic polystyrene adsorbed onto solid surfaces

(2011) Yergou B. Tatek et al.   JOURNAL OF CHEMICAL PHYSICS

Theory of nanoparticle diffusion in unentangled and entangled polymer melts

(2011) Umi Yamamoto et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Mohammad Alaghemandi et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach

(2011) Karen Johnston et al.   Journal of Physical Chemistry C

Studying Amphiphilic Self-assembly with Soft Coarse-Grained Models

(2011) Marcus Müller   JOURNAL OF STATISTICAL PHYSICS

Molecular Motion in Free-Standing Thin Films of Poly(methyl methacrylate), Poly(4-tert-butylstyrene), Poly(α-methylstyrene), and Poly(2-vinylpyridine)

(2011) Keewook Paeng et al.   MACROMOLECULES

Effects of Strong Confinement on the Glass-Transition Temperature in Simulated Atactic Polystyrene Films

(2011) Dmytro Hudzinskyy et al.   MACROMOLECULES

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

(2011) Tinashe V. M. Ndoro et al.   MACROMOLECULES

Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm

(2011) Claudia R. Herbers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystallization of alkane melts induced by carbon nanotubes and graphene nanosheets: a molecular dynamics simulation study

(2011) Jun-Sheng Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of soft matter: scaling of dynamics

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

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

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

Interaction of β-Sheet Folds with a Gold Surface

(2011) Martin Hoefling et al.   PLoS One

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

(2011) Karen Johnston et al.   Soft Matter

Self-consistent field theory for diblock copolymers grafted to a sphere

(2011) Bart Vorselaars et al.   Soft Matter

Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

(2010) Georgios G. Vogiatzis et al.   EUROPEAN POLYMER JOURNAL

Curvature effects upon interactions of polymer-grafted nanoparticles in chemically identical polymer matrices

(2010) David M. Trombly et al.   JOURNAL OF CHEMICAL PHYSICS

Polymer-mediated spatial organization of nanoparticles in dense melts: Transferability and an effective one-component approach

(2010) Rajarshi Chakrabarti et al.   JOURNAL OF CHEMICAL PHYSICS

Expanded chain dimensions in polymer melts with nanoparticle fillers

(2010) Amalie L. Frischknecht et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes

(2010) Syamal S. Tallury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxyl-Rich β-Sheet Adhesion to the Gold Surface in Water by First-Principle Simulations

(2010) Arrigo Calzolari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesoscale Molecular Dynamics Simulations of the Force between Surfaces with Grafted Poly(ethylene oxide) Chains Derived from Atomistic Simulations

(2010) Rodrigo M. Cordeiro et al.   MACROMOLECULES

Glassy Dynamics and Glass Transition in Nanometric Thin Layers of Polystyrene

(2010) Martin Tress et al.   MACROMOLECULES

Immobilized Polymer Layers on Spherical Nanoparticles

(2010) Shane E. Harton et al.   MACROMOLECULES

Adsorption structures of phenol on theSi(001)−(2×1)surface calculated using density functional theory

(2010) Karen Johnston et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Mean-field models of structure and dispersion of polymer-nanoparticle mixtures

(2010) Venkat Ganesan et al.   Soft Matter

End grafted polymernanoparticles in a polymeric matrix: Effect of coverage and curvature

(2010) Joshua Kalb et al.   Soft Matter

Molecular theories of polymer nanocomposites

(2009) Lisa M. Hall et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Percolation model of interfacial effects in polymeric glasses

(2009) J.E.G. Lipson et al.   EUROPEAN PHYSICAL JOURNAL B

Metal-Ferroelectric-Semiconductor Field Effect Transistor (MFS-FET) for 1T-type FRAM Based on Polyvinylidene Fluoride (PVDF) Thin Film

(2009) Jeong Hwan Kim et al.   FERROELECTRICS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Monte Carlo study of the coil-to-globule transition of model polymer chains near an attractive surface

(2009) Anastassia N. Rissanou et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Predicting polymer dynamics at multiple length and time scales

(2009) Vagelis A. Harmandaris et al.   Soft Matter

Computational analysis of effect of modification on the interfacial characteristics of a carbon nanotube–polyethylene composite system

(2008) Qingbin Zheng et al.   APPLIED SURFACE SCIENCE

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Rheological study of polymer flow past rough surfaces with slip boundary conditions

(2008) Anoosheh Niavarani et al.   JOURNAL OF CHEMICAL PHYSICS

GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water

(2008) F. Iori et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic and Electronic Structure of Pyrrole on Ge(100)

(2008) Do Hwan Kim et al.   Journal of Physical Chemistry C

Competing Adsorption between Hydrated Peptides and Water onto Metal Surfaces: From Electronic to Conformational Properties

(2008) Luca M. Ghiringhelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Glassy Dynamics in Thin Polymer Layers Having a Free Upper Interface

(2008) A. Serghei et al.   MACROMOLECULES

Monte Carlo Simulations of a Coarse Grain Model for Block Copolymers and Nanocomposites

(2008) François A. Detcheverry et al.   MACROMOLECULES

Modeling of graphene–polymer interfacial mechanical behavior using molecular dynamics

(2008) Amnaya P Awasthi et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Relation between Glass Transition Temperatures in Polymer Nanocomposites and Polymer Thin Films

(2008) Jamie M. Kropka et al.   PHYSICAL REVIEW LETTERS

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry

Multiscale modeling and simulation of polymer nanocomposites

(2007) Q.H. Zeng et al.   PROGRESS IN POLYMER SCIENCE