Proceedings - Interdisciplinary Center for Nanotoxicity

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Schedule of Events Conference on Current Trends in Computational Chemistry 2009 Friday, October 30 7:30 – 9:00 Continental Breakfast 8:00 – 12:00 Registration 9:00 – 9:30 Opening Ceremony 9:30 – 10:30 1 st Session (S1) Miller Lecture 10:30 – 10:40 Group photo 10:40 – 11:10 Coffee Break 11:10 – 12:40 2 nd Session (S2) 2 Talks 12:40 – 2:15 Lunch 2:15 – 3:50 3 rd Session (S3) 2 Talks 3:50 – 4:20 Coffee Break 4:20 – 6:30 First Poster Session (P1) 6:30 – 10:00 Banquet Chabalowski Lecture Saturday, October 31 8:00 – 9:00 Continental Breakfast 8:30 – 11:00 Registration 9:00 – 10:30 4 th Session (S4) 2 Talks 10:30 – 11:00 Coffee Break 11:00 – 1:00 Second Poster Session (P2) 1:00 – 2:00 Lunch 2:00 – 3:30 5 th Session (S5) 2 Talks 3:30 – 4:00 Coffee Break 4:00 – 5:30 6 th Session (S6) 2 Talks 5:30 – 7:30 Third Poster Session (P3) 7:30 – 10:30 Conference Dinner Best Student Poster Award Presentation 5
Invited Talks Conference on Current Trends in Computational Chemistry 2009 Miller Lecture William H. Miller University of California, Berkley 2 nd Session Miguel Fuentes-Cabrera Oak Ridge National Laboratory Alexander Tropsha University of North Carolina at Chapel Hill 3 rd Session John P. Perdew Tulane University Donald L. Thompson University of Missouri-Columbia 4 th Session Anna Krylov University of Southern California Oleg V. Shishkin National Academy of Science of Ukraine 5 th Session Gábor Náray-Szabó Eötvös Loránd University Victor S. Batista Yale University 6 th Session F. Matthias Bickelhaupt Vrije Universiteit Sylvio Canuto Universidade de São Paulo Session Chairman: Glake Hill Jackson State University Using the Initial Value Representation of Semiclassical Theory to Add Quantum Effects to Classical Molecular Dynamics Simulations Session Chairman: Paul B. Tchounwou Jackson State University Unnatural DNAs: from Nanotechnology to Prebiotic Chemistry; and back Predictive QSAR Modeling of Animal Toxicity Endpoints Using a Combination of Chemical and Biological Descriptors of Molecules Improving Density Functionals for Solids Fundamental Processes in Polyatomic Solids Session Chairman: Peter Pulay University of Arkansas Session Chairman: Alamgir Hossain Jackson State University Electronic Structure of DNA Building Blocks: The Effects pi- Stacking and Hydrogen Bonding on Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transfer in Nucleobases Structure of Nucleic Acid Bases: from Isolated Molecules to Water Solutions Session Chairman: Frances Hill US Army ERDC Mechanism of Enzymatic Phosphoryl Transfer Reactions: Associative vs. Dissociative Pathways Studies of Oxomanganese Complexes for Natural and Artificial Photosynthesis Session Chairman: Andrzej Sygula Mississippi State University Predictive Catalysis Based on the Activation Strain Model Molecular Spectroscopy and Tautomeric Changes in Aqueous Environment 7
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Author Index Conference on Current
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Proceedings - Interdisciplinary Center for Nanotoxicity

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