| PHYS | Monday, August 20, 2007 | ||
8:20 AM-12:00 PM BCEC -- 158, Oral | |||
Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other? | |||
| Water and Solvent Effects | |||
| Organizers: | Jiali Gao Sharon Hammes-Schiffer | ||
| Presiding: | Mark E. Tuckerman | ||
| 8:20 AM | 93 | Hydrogen bonded fluids: Insight from ab initio simulations and electronic structure calculations Giulia Galli | |
| 9:00 AM | 94 | Statistical mechanical and electronic structure definitions of hydrogen bonding in liquid water James L. Skinner | |
| 9:40 AM | 95 | How quantized hydroxyl vibrations report on classical aqueous environments Phillip L. Geissler | |
| 10:00 AM | Intermission | ||
| 10:20 AM | 96 | Conical intersection structure and dynamics: Effects of an environment James T. Hynes, Irene Burghardt | |
| 11:00 AM | 97 | Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical Michiel Sprik, Christopher Adriaanse, Marialore Sulpizi, Joost VandeVondele | |
| 11:20 AM | 98 | Dissociation of heavy water Maria A. Gomez, Laura Fernandez, Lindiwe Ndebele | |
| 11:40 AM | 99 | Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, Michiel Sprik | |
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Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007