Session: Theoretical and Computational Chemistry


INOR		Thursday, August 23, 2007

9:00 AM-11:20 AM BCEC -- 208, Oral
Theoretical and Computational Chemistry
Fullerenes, Nanotubes, Materials and Crystallization
Organizer:	Bernadette T. Donovan-Merkert
Presiding:	Antonio Rodriguez-Fortea
9:00 AM	926	Ordered by design: Exploiting surface dynamics to create ordered organic - semiconductor interfaces via Car-Parrinello molecular dynamics Robin L Hayes, Mark E. Tuckerman
9:20 AM	927	Density functional studies of magic metal-fullerene clusters Eva D. Zurek, Jochen Autschbach
9:40 AM	928	Electronic structure and reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes Antonio Rodriguez-Fortea, Ramon Valencia, Josep M. Poblet
10:00 AM	929	Numerical design of peapod oscillator and polymerization of multi-buckyballs in peapod Haibin Su, Adri CT. van Duin, William A. Goddard III
10:20 AM	930	X-ray Photoelectron spectroscopy and first principles calculation of BCN nanotubes Hong Seok Kang, Jeunghee Park, Shin Young Kim, Jae Pyung Ahn, Jin Qiang Hou
10:40 AM	931	Fundamental insights into the driving force for proton ordering in ice phases Gareth A. Tribello, Ben Slater
11:00 AM	932	Molecular simulation of polymorph selection during crystallization Jerome Delhommelle, Caroline Desgranges

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