Binding Energetics of Sulfur Dioxide and Dimethyl Ether Using Both Ab Initio and Molecular Simulation Methods
MaryBeth Helen Ketko, Chemical engineering and materials science, Wayne State University, Detroit, MI and Jeffrey Potoff, Department of Chemical Engineering, Wayne State University, Detroit, MI |
Computational Design of Materials for Hydrogen Storage
Qiang Sun1, Qian Wang2 and Puru Jena2, (1)Department of Advanced Materials and Nanotechnology, Peking University, Beijing, China, (2)Physics Department, Virginia Commonwealth University, Richmond, VA |
Free-Volume Holes in Poly(vinyl acetate) by Molecular Simulation: Comparison with Hole Theory, Pals Measurement and Free-Volume Theory
Hongling Lv, Baoguo Wang and Jichu Yang, Department of Chemical Engineering, Tsinghua University, Beijing, China |
Adsorption of Methanol, Ethanol, and Acetaldehyde on Small Rhodium Clusters
David Bruce, Walter Torres and James G Goodwin, Jr, Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, SC |
DFT Estimation of Surface Energy of Different Surfaces Morphology in Heterogeneous Catalyst
Rajib Mukherjee1, A. Palazoglu2 and Jose Romagnoli1, (1)Chemical Engineering, Louisiana State University, Baton Rouge, LA, (2)Chemical Engineering & Materials Science, UC Davis, Davis, CA |
Molecular Modeling of the Adsorption Behavior of Normal Alkanes on Silica Surfaces
Xu Wang and Phillip Choi, Chemical&Materials Engineering Department, University of Alberta, Edmonton, AB, Canada |
Monte Carlo Simulations for the Adsorption of Precursors Inside Zeoltie Pores during the Synthesis of Metal Nanowires
Javier Huertas, Leonel Quiñones and Maria Martinez, Chemical Engineering, University of Puerto Rico - Mayaguez Campus, Mayaguez, PR |
Locating Optimum Orientations of Adsorbed Protein on a Solid Surface Using a Hybrid Genetic Algorithm and Spatial Grid Method
Tao Wei, Mork Family Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA, Shengjing Mu, Yokogawa Engineering Asia Pte Ltd, Singapore, Aiichiro Nakano, Department of Computer Science, University of Southern California, Los Angeles, CA and Katherine Shing, Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA |
Computer Simulation of Single Dendrimer Nanocarrier Loaded with Drug Molecules
Igor Neelov, Physics and Astronomy, University of Leeds, Leeds, United Kingdom, Nikolay Balabaev, Institute of Mathematical Problems of Biology, RAS, Pushchino, Moscow Region, Russia, Mikhail Mazo, Semenov Institute of Chemical Physics, RAS, Moscow, Russia and Anatoly Darinskii, Institute of Macromolecular Compounds, RAS, St.Petersburg, Russia |
|