Carbon Monoxide Oxidation on Platinum Clusters Adsorbed on Pristine and Boron-Doped Carbon Supports: a Dft Investigation
Chethan Acharya and Heath Turner, Chemical and Biological Engineering, University of Alabama, Box 870203, Tuscaloosa, AL 35487-0203 |
First Principles, Experiments, and Microkinetic Modeling of the Water-Gas-Shift Reaction on Pt(111)
Lars Grabow1, Amit A. Gokhale1, Steven Evans2, James A. Dumesic3 and Manos Mavrikakis3, (1)Department of Chemical Engineering, UW-Madison, 1415 Engineering Dr., Madison, WI 53706, (2)UW-Madison, 1415 Engineering Dr., Madison, WI 53706, (3)Department of Chemical Engineering, University of Wisconsin - Madison, 1415 Engineering Dr., Madison, WI 53706 |
Polythiophene Forcefield Parameterization
Michael L. Hobbs, Dept. of Chemical Engineering, University of Rhode Island, 205 Crawford Hall, Kingston, RI 02881 and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881 |
Dft Modeling of Electrocatalytic Reactions
Matthew P. Hyman and Will Medlin, Department of Chemical and Biological Engineering, University of Colorado, UCB 424, ECCH 111, Boulder, CO 80309 |
Dft Calculations of the Atomic Layer Deposition Growth Mechanisms of High-K Gate Dielectric Oxides
Zheng Hu and Heath Turner, Chemical and Biological Engineering, University of Alabama, Box 870203, Tuscaloosa, AL 35487-0203 |
Ab Initio and MD Studies of the Catalyst – Nafion Interfacial Region in Pem Fuel Cells
Eduardo J. Lamas and Perla B. Balbuena, Chemical Engineering, Texas A&M, 3122 TAMU, College Station, TX 77843 |
Theoretical Study on Elementary Reactions in the Methanol-to-Olefin Process
David Lesthaeghe1, Bart De Sterck1, Veronique Van Speybroeck1, Guy B. Marin2 and Michel Waroquier1, (1)Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, Ghent, 9000, Belgium, (2)Laboratorium voor Petrochemische Techniek, Ghent University, Krijgslaan 281-S5, Ghent, 9000, Belgium |
Nanoscale Structures, Breaking the Limits
George J. Papakonstantopoulos, Department of Chemical and Biological Engineering, University of Wisconsin - Madison, 1415 Engineering Dr, Madison, WI 53706, Paul F. Nealey, University of Wisconsin, 1415 Engineering Drive, Madison, WI 53706 and Juan J. De Pablo, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, WI 53706 |
Parallel Monte Carlo Simulations through Sequential Updating Algorithms
Ruichao Ren, Chemical Engineering, University of California, Los Angeles, 5531 Boelter Hall, 420 Westwood Plaza, Los Angeles, CA 90095 and Gerassimos Orkoulas, University of California, Los Angeles, Departmet of Chemical and Biomolecular Engineering, 5531 Boelter Hall, Los Angeles, CA 90095-1590 |
Effect of Confinement on Chemical Reactions
Erik E. Santiso1, Aaron M. George2, Milen K. Kostov3, Marco Buongiorno-Nardelli2 and Keith E. Gubbins3, (1)Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Box 7905, Raleigh, NC 27695, (2)Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, NC 27695, (3)North Carolina State University, Raleigh, NC 27695 |
Multiscale Modeling of Polystyrene in the Solution and in the Melt
Qi Sun and Roland Faller, UC Davis, One Shields Ave, Davis, CA 95616 |
A Multiscale Approach for Phase Behavior, Structure and Macroscopic Properties of Colloidal Suspensions in Polymeric Fluids
Megha Surve, The University of Texas at Austin, 1, University Station, C0400, Austin, TX 78712-0231, Victor Pryamitsyn, University of Texas at Austin, Department of Chemical Engineering, C0400, Austin, TX 78712 and Venkat Ganesan, Department of Chemical Engineering, The University of Texas at Austin, 1 University Station, Code C0400, Austin, TX 78712 |
Force Field Development for 1,4-Dioxane and Molecular Simulation of Its Adsorption from Water
Ozgur Yazaydin and Robert W. Thompson, Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA 01609 |
Viscosity Calculation of Model Asphalt Mixture Systems
Liqun Zhang, University of Rhode Island, Dept. of Chemical Engineering, 205 Crawford Hall, Kingston, RI 02881 and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881 |
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