First Principle Simulations Of Reactions In Organic Solvents
Veronique Van Speybroeck, Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, Ghent, 9000, Belgium, Michel Waroquier, Center for molecular modeling, Ghent University, Proeftuinstraat 86, Ghent, 9000, Belgium, Norbert De Kimpe, Department of Organic Chemistry, Faculty of Bioscience Engineering, Ghent University, Coupure links 653, Gent, 9000, Belgium and Matthias D'hooghe, Department of Organic Chemistry, Faculty of Bioscience Engineering, Ghent University, Coupure links 653, Ghent, 9000, Belgium |
Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides
Bing Dai1, Karl Johnson2, Sudhakar V. Alapati3 and David S. Sholl3, (1)Chemical Engineering, University of Pittsburgh, 1249 Benedum Hall, Pittsburgh, PA 15261, (2)University of Pittsburgh, 1249 Benedum Hall, Department of Chemical Engineering, Pittsburgh, PA 15261, (3)Carnegie Mellon University, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213 |
Thermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111)
Frerich J. Keil, Department of Chemical Engineering, Hamburg University of Technology, Hamburg, D-21073, Germany and Cesar Lazo, Chemical Engineering, Hamburg University of Technology, Hamburg, D-21073, Germany |
Quantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles
Yogesh Tiwary, Dept. of Chemical Engineering, The Pennsylvania State University, 174 Fenske Laboratory, University Park, PA 16802 and Kristen A. Fichthorn, Dept. of Chemical Engineering, The Pennsylvania State University, 164 Fenske Laboratory, University Park, PA 16802 |
Structure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica
Chin-Lung Kuo, Min-Chan Kim and Gyeong S. Hwang, Chemical Engineering, The University of Texas at Austin, 1 University Station Stop C0400, Austin, TX 78712 |
Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys
Lymarie Semidey-Flecha and David S. Sholl, Carnegie Mellon University, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213 |
First-Principles Theoretical Analysis Of Carbon Nanostructures And New Carbon Allotropes
Tejinder Singh1, Michael J. Behr2, Mayur S. Valipa1, Eray S. Aydil2 and Dimitrios Maroudas1, (1)University of Massachusetts, Department of Chemical Engineering, Amherst, MA 01003, (2)Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455 |
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