Atomistic Modelling of Confined Polypropylene Chains between Ferric Oxide Substrates at Melt Temperature

Decomposition of the mixed-metal coordination polymer—A preparation route of the active Ag/Yb 2 O 3 catalyst for the deN 2 O process

(2016) Marcin Konkol et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Adsorbed water on iron surface by molecular dynamics

(2016) F.W. Fernandes et al.   APPLIED SURFACE SCIENCE

Photonic metal–polymer resin nanocomposites with chiral nematic order

(2016) Vitor M. Zamarion et al.   CHEMICAL COMMUNICATIONS

Molecular dynamics simulation of gold cluster growth during sputter deposition

(2016) J. W. Abraham et al.   JOURNAL OF APPLIED PHYSICS

Mechanical interlocking to improve metal–polymer adhesion in polymer-based neural electrodes and its impact on device reliability

(2016) Tae Mok Gwon et al.   JOURNAL OF MATERIALS SCIENCE

Effect of Charges on the Interaction of a Water Molecule with the Fe2O3(0001) Surface

(2016) Fabio R. Negreiros et al.   Journal of Physical Chemistry C

Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations

(2016) Ali Gooneie et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Dissipative Particle Dynamics Models of Orientation of Weakly-Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models

(2016) Ali Gooneie et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Models to Predict the Viscosity of Metal Injection Molding Feedstock Materials as Function of Their Formulation

(2016) Joamin Gonzalez-Gutierrez et al.   Metals

Adsorption of biomolecules and polymers on silicates, glasses, and oxides: mechanisms, predictions, and opportunities by molecular simulation

(2016) Hendrik Heinz   Current Opinion in Chemical Engineering

Microscopic Model of the Metal–Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes

(2015) Rocio Semino et al.   ACS Applied Materials & Interfaces

Metal-polymer nanocomposite with stable plasmonic tuning under cyclic strain conditions

(2015) Chloé Minnai et al.   APPLIED PHYSICS LETTERS

Adsorption of Normal-Alkanes on Fe(110), FeO(110), and Fe2O3(0001): Influence of Iron Oxide Surfaces

(2015) Thi D. Ta et al.   Journal of Physical Chemistry C

Orientation of Anisometric Layered Silicate Particles in Uncompatibilized and Compatibilized Polymer Melts Under Shear Flow: A Dissipative Particle Dynamics Study

(2015) Ali Gooneie et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co-glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF

(2015) Jurgen Lange et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Molecular Structure and Work of Adhesion of Poly(n-butyl acrylate) and Poly(n-butyl acrylate-co-acrylic acid) on α-Quartz, α-Ferric Oxide, and α-Ferrite from Detailed Molecular Dynamics Simulations

(2015) Alexandros Anastassiou et al.   MACROMOLECULES

Direct joining of a laser-ablated metal surface and polymers by precise injection molding

(2015) Kentaro Taki et al.   MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS

Effect of selective localization of carbon nanotubes in PA6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 1: Droplet deformation under simple shear flows

(2015) A. Gooneie et al.   POLYMER ENGINEERING AND SCIENCE

Effect of selective localization of carbon nanotubes in pa6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 2: Relaxation of deformed droplets after cessation of flow

(2015) A. Gooneie et al.   POLYMER ENGINEERING AND SCIENCE

Force fields for simulating the interaction of surfaces with biological molecules

(2015) Lewis Martin et al.   Interface Focus

Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations

(2015) Anastassia Rissanou et al.   Polymers

Interaction of substituted poly(phenyleneethynylene)s with ligand-stabilized CdS nanoparticles

(2014) Hua Liu et al.   Journal of Materials Chemistry A

All-Atom Force Field for Molecular Dynamics Simulations on Organotransition Metal Solids and Liquids. Application to M(CO)n (M = Cr, Fe, Ni, Mo, Ru, or W) Compounds

(2013) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics

(2013) Gokhan Kacar et al.   Journal of Physical Chemistry C

Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field

(2013) Hendrik Heinz et al.   LANGMUIR

From atoms to layers: in situ gold cluster growth kinetics during sputter deposition

(2013) Matthias Schwartzkopf et al.   Nanoscale

Hierarchical simulations of hybrid polymer–solid materials

(2013) Karen Johnston et al.   Soft Matter

Interactions and Ordering of Ionic Liquids at a Metal Surface

(2012) Ana C. F. Mendonça et al.   Journal of Chemical Theory and Computation

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C