Dft Studies of the Decomposition of the Radical Ooh on Pt-Based Clusters and Surfaces
Sergio R. Calvo1, Perla B. Balbuena1, Yixuan Wang2 and Adam Wood3, (1)Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, (2)Department of Chemical Engineering, Texas A&M University, College Station, College Station, TX 77843, (3)Chemical Engineering, Texas A&M University, 3122 TAMU, College Station, TX 77843 |
Theoretical Insights into Chemistry and Catalysis at the Aqueous Metal Interface
Matthew Neurock, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904-4741 |
The Role of Hydrogen Bonding Interactions in Acidic Sugar Degradation Pathways: an Ab Initio Molecular Dynamics Approach
Xianghong Qian1, Mark Nimlos2, David Johnson2 and Mike Himmel2, (1)Rx-Innovation, Inc., 2802 Sunstone Drive, Fort Collins, CO 80525, (2)National Renewable Energy Laboratory, 1617 Cole Boulevard, Golden, CO 80401 |
Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method
Andreas Heyden1, Alexis T. Bell2 and Frerich J. Keil1, (1)Department of Chemical Engineering, Hamburg University of Technology, Hamburg, D-21073, Germany, (2)University of California, Berkeley, Department of Chemical Engineering, 107 Gilman Hall, Berkeley, CA 94720 |
Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons
Erik E. Santiso1, Keith E. Gubbins1, Aaron M. George2 and Marco Buongiorno-Nardelli2, (1)Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Box 7905, Raleigh, NC 27695, (2)Department of Physics, North Carolina State University, 2700 Stinson Dr., Box 8202, Raleigh, NC 27695 |
An Ab Initio Investigation of Mercury Oxidation in Combustion Flue Gases
Jennifer Wilcox, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA 01609-2280, Paul Blowers, Department of Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 and Jost O. L. Wendt, University of Arizona, Department of Chemical and Environmental Engineering, Tucson, AZ 85718-0011 |
An Ab Initio Investigation of Hydrocarbon Radical Beta-Scission Reaction Kinetics
Xiaobo Zheng, Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 and Paul Blowers, Departmental of Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 |
Hydrogen Abstraction Reaction of Hydrofluorocarbons by the Hydroxyl Radical. a Hybrid Density Functional Theory with Specific Reaction Parameter Study
Saravanan Swaminathan, Tennessee Technological University, Dept. of ChE Box 5013, Cookeville, TN 38505, Sean Mikel, Chemical Engineering, Tennessee Technological University, Box 5013, Cookeville, TN 38505, Donald P. Visco Jr., Tennessee Technological University, Box 5013, Cookeville, TN 38505 and Titus V. Albu, Chemistry, Tennessee Technological University, Box 5055, Cookeville, TN 38505 |
Use of Ab Initio Calculations to Estimate Global Warming Potentials for Hbrfc's: Atmospheric Lifetimes and Radiative Forcing Results
Paul Blowers1, Kyle Marr2 and Fred Durham2, (1)Department of Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719, (2)Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 |