The Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 Vs. Ni(111)
Bin Liu, Chemical Engineering, Colorado School of Mines, 1600 Illinois St., Golden, CO 80401, Mark T. Lusk, Physics, Colorado School of Mines, 1600 Illinois St., Golden, CO 80401 and James F. Ely, Chemical Engineering Department, Colorado School of Mines, 1500 Illinos St., Golden, CO 80401-1887 |
Using First-Principles DFT to Explore the Reactivity of Hydrated Oxide Surfaces
Sara E. Mason and Anne M. Chaka, Physics, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, MD 20899 |
Classical Density Functionals for Modelling Hydrogen Physisorption at 77 K
Martin B. Sweatman, Chemical and Process Engineering, University of Strathclyde, 75, Montrose Street, Glasgow, G11XJ, United Kingdom |
First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, University of Massachusetts, Department of Chemical Engineering, Amherst, MA 01003, T. J. Mountziaris, Chemical Engineering, University of Massachusetts, Amherst, MA 01003 and Dimitrios Maroudas, Department of Chemical Engineering, University of Massachusetts, 686 N Pleasant Street, Amherst, MA 01003 |
The Nature of Proton Conduction in a Polymer Electrolyte Membrane, Nafion
Yoong-Kee Choe1, Eiji Tsuchida1, Tamio Ikeshoji1, Yamakawa Shunsuke2 and Shi-aki Hyodo2, (1)Research Institute for Computational Sciences, National Institute of Advanced Industrial Science & Technology, Central-2, Umezono 1-1-1, Tsukuba, Japan, (2)Computational physics group, Toyota Central R&D Laboratory, Nagakute, Aichi, Japan |
Elemental Mercury Adsorption Study on Gehlenite (Ca2Al2SiO7)
Bo Gyeong Kim and Paul Blowers, Chemical and Environmental Engineering, The University of Arizona, PO Box 210011, Tucson, AZ 85721-0011 |
Understanding the Silver Nanoparticle Growth Via First Principle Methods
Giannis Mpourmpakis, Center for Catalytic Science and Technology, Department of Chemical Engineering, University of Delaware, Colburn lab, 150 Academy Street, Newark, DE 19716 and Dion Vlachos, Director of Center for Catalytic Science and Technology (CCST), University of Delaware, Newark, DE 19716 |
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