Tuesday, 24 May 2005: 1:30 PM-5:00 PM

Room 209 (Science & Engineering Resource Center)

Physical Chemistry (PHYS)

Electronic Structure in Chemistry II

The goal of our symposium on electronic structure in chemistry is to bring together several groups at the forefront of first-principles research in this field. The talks will present some of the latest results on a variety of systems, ranging from gas-phase spectroscopy to ab-initio molecular dynamics simulations in the liquid phase to van der Waals interactions between dimers.
Organizers:Kieron Burke
Karsten Krogh-Jespersen
Presider:Karsten Krogh-Jespersen
1:30 PM Ab Initio electronic structure calculations for N-aromatic assemblies
Diane Evans, Janice Reutt-Robey
1:45 PM Organic molecules on the Si(100) surface: theory of reactivity and electronic conductance
Doug Doren, Jeff Frey, Zareh Darakjian
2:15 PM First-principles studies of TiO2 surfaces, their interactions with water and other small molecules, and their sensitization by molecular dyes
Annabella Selloni
2:45 PM On the fly orbital localization in ab initio molecular dynamics and its application in the reaction of organic molecules with semiconductor surfaces
Mark E. Tuckerman
3:15 PM Break
3:30 PM Temperature effects on magnetic resonance parameters from first principles
Daniel Sebastiani, Jochen Schmidt
3:45 PM Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters
Clémence Corminboeuf, R. Bruce King, Paul v. R. Schleyer
4:00 PM High pressure phase diagram of diamond from first principle molecular dynamics
Xiaofei Wang, Roberto Car
4:15 PM DFT studies of the active center in hydrogenase enzymes
Silviu Zilberman, Edward I. Stiefel, Morrel H. Cohen, Roberto Car
4:30 PM Modeling NQ-based molecular switch structures: A conformation-energy analysis
Jeanne W. Bundens

Back to The 37th Middle Atlantic Regional Meeting (May 22-25, 2005)