Industrial Applications of Molecular Simulations

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu

Dr. Marc Meunier is the Principal Scientist for Modelling and Simulations Accelrys, Cambridge, UK.

Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta. Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene. Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations. Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids. Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids. Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters. Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems. Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces. Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation. On the Negative Poisson's Ratios and Thermal Expansion in Natrolite. Structure-Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts. Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis. Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80. Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases. Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111). Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion. Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide. Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach. Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates. Study of Synthesis Gas Conversion to Methane and M