COMPThursday, August 20, 2009

8:30 AM-11:40 AM Walter E. Washington Convention Center -- 144A, Oral
Quantum Chemistry
Quantum Chemistry + ???: Frankensteining Methods
Organizer:Adrian E. Roitberg
Presiding:Daniel R. Roe
8:30 AMElucidating the two acidity constant behavior of silica with ab initio molecular dynamics simulations
Kevin Leung, Ida M. B. Nielsen, Louise J. Criscenti
9:00 AMFormalism and implementation of a continuous surface charge polarizable continuum model of solvation
Giovanni Scalmani, Michael J. Frisch
9:30 AMQuantum Monte Carlo study of low-lying electronic states and thermochemistry of small molecules
Zhiyong Zhang, John Lawson, Richard L. Jaffe, Cyrus J. Umrigar, Julien Toulouse
10:00 AMIntermission
10:10 AMQuantum Monte Carlo study of methylene excited states
Paul Zimmerman, Zhiyong Zhang, Charles Musgrave, Julien Toulouse, Cyrus J. Umrigar
10:40 AMThe evaluation of QM/MM full Hessian and some applications
H. Lee Woodcock III, An Ghysels, Yihan Shao, Jing Kong, Bernard R. Brooks
11:10 AMVariable-occupation-number perturbation theory
Brett I Dunlap

Previous Session -- Quantum Chemistry

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009