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Friday, October 30
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7:30 - 9:00
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Continental
Breakfast
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8:00 - 12:00
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Registration
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9:00 - 9:30
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Opening
Ceremony
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9:30 - 10:30
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1st
Session (S1)
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William H. Miller
University of California, Berkley
Using the Initial Value Representation of Semiclassical Theory to Add
Quantum Effects to Classical Molecular Dynamics Simulations
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10:30 - 10:40
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Group photo
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10:40 - 11:10
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Coffee Break
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11:10 - 12:40
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2nd
Session (S2)
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Miguel
Fuentes-Cabrera
Oak Ridge National Laboratory
Unnatural DNAs: from Nanotechnology to Prebiotic Chemistry; and back
Alexander
Tropsha
University of North Carolina at Chapel Hill
Predictive QSAR Modeling of Animal Toxicity Endpoints Using a Combination
of Chemical and Biological Descriptors of Molecules
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12:40 - 2:15
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Lunch
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2:15 - 3:50
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3rd
Session (S3)
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John P. Perdew
Tulane University
Improving
Density Functionals for Solids
Donald L. Thompson
University of Missouri-Columbia
Fundamental Processes in Polyatomic Solids
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3:50 - 4:20
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Coffee Break
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4:20 - 6:30
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First Poster
Session (P1)
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6:30 - 10:00
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Banquet
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Cary Chabalowski, US Army
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Saturday, October 31
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8:00 - 9:00
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Continental
Breakfast
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8:30 - 11:00
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Registration
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9:00 - 10:30
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4th
Session (S4)
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Anna Krylov
University of Southern California
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
Oleg V. Shishkin
National Academy of Science of Ukraine
Structure of Nucleic Acid Bases: from Isolated Molecules to Water Solutions
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10:30 - 11:00
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Coffee Break
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11:00 - 1:00
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Second Poster
Session (P2)
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1:00 - 2:00
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Lunch
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2:00 - 3:30
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5th
Session (S5)
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Gabor Naray-Szabo
Eotvos Lorand University
Mechanism
of Enzymatic Phosphoryl Transfer Reactions: Associative vs. Dissociative
Pathways
Victor S. Batista
Yale University
Studies
of Oxomanganese Complexes for Natural and Artificial Photosynthesis
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3:30 - 4:00
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Coffee Break
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4:00 - 5:30
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6th
Session (S6)
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F. Matthias
Bickelhaupt
Vrije Universiteit
Predictive Catalysis Based on the Activation Strain Model
Sylvio
Canuto
Universidade de Sao Paulo
Molecular Spectroscopy and Tautomeric Changes in Aqueous
Environment
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5:30 - 7:30
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Third Poster
Session (P3)
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7:30 - 10:30
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Conference Dinner
Best Student Poster Award Presentation
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