SCHEDULE

SETCA 2001 Auburn, Alabama

Thursday, May 17, 2001 7:00 - 9:00 P.M. Reception - Pebble Hill

101 Debardeleben Street (Go East on Magnolia Ave 0.8 miles from Chemistry Building)

Friday, May 18, 2001 Chemistry Department CB151

7:45 - 8:50 A.M. Coffee & Donuts Chemistry Department Atrium

Lecture Session I (Session Chair: Dr. Michael L. McKee, Auburn University)

8:50 - 9:00 Introduction and Welcome by Dean Schneller
9:00 - 9:35 Dr. Wesley D. Allen, University of Georgia 
"Recent Developments in Explicitly Correlated (R12) 
Electronic Structure Theory"
9:35 - 10:10 Dr. Thom Vreven, Emory University
"Recent Developments of the ONIOM Hybrid Method"
10:10 - 10:45 Dr. Benjamin Gimarc, University of South Carolina
"Three-Dimensional Huckel Theory for Rings and Polyhedral Clusters"

10:45 Coffee Break

Lecture Session II (Session Chair: Dr. Jane Murray, University of New Orleans)

11:00 - 11:35 Dr. Peter Politzer, University of New Orleans
"Computational Studies Relating to Energetic materials"
11:35 - 12:10 Dr. Weitao Yang, Duke University
"Computational studies of Enzymes and Proteins with Quantum Mechanical 
Methods"

12:10 Lunch and Poster Set-Up

Lecture Session III (Session Chair: Mr. Tommy Kwon, Auburn University)

2:00 - 2:35 Dr. Tracy Hamilton, University of Alabama at Birmingham
"Theoretical studies of nitrogen-oxygen compounds containing 
peroxide bonds"
2:35 - 3:10 Dr. Peter R. Schreiner, University of Georgia
"Substituent effects on the cyclization reactions of endiynes and 
enyne-allenes: rational design of antitumor "warhead" trigger systems"

3:10 Coffee Break

Lecture Session IV (Session Chair: Dr. Stefan Fau, QTP, University of Florida)

3:25 - 4:00 Dr. Jerzy Leszczynski, Jackson State University
"Structures and Interactions in Complexes with Weakly Interacting Ligands"
4:00 - 4:35 Dr. Paul v. R. Schleyer, University of Georgia
"Planar Hypercoordinate Carbon"  Paul informed me today (5/11/01) that he 
will be unable to attend the SETCA meeting due to his heart condition.  
Dr. Zhi Xiang Wang be making the presentation instead.

4:35 - 6:30 Poster Session, Chemistry Department Atrium

6:40 Banquet at Auburn Hotel and Conference Center

9:00 Two choices:

(a) Movie Screening, Chemistry Department CB134/CB151

"Genghis Blues" or "Buena Vista Social Club"

(b) Relax, listen to music (group called Muse), and drink beer in Olde Auburn Ale House (124 Tichenor Ave)

This is a relative new micro-brewery with a pleasent ambiance with music that is not too loud

Saturday, May 19, 2001 Chemistry Department CB151

8:30 - 9:00 A.M. Coffee & Donuts Chemistry Department Atrium

Lecture Session V (Session Chair: Dr. Fatma Sevin, Auburn University )

9:00 - 9:35 Dr. David Sherrill, Georgia Institute of Technology
"The performance of density functional theory for equilibrium molecular 
properties of symmetry breaking molecules"
9:35 - 10:10 Dr. Ming-Chang Lin, Emory University
"Quantum/Statistical Theory Calculations of Rate Constants 
of Interest to Combustion and Atmosphere Chemistry"

10:10 Coffee Break

Lecture Session VI (Session Chair: xx xx)

10:30 - 11:05 Dr. Yukio Yamaguchi, University of Georgia
"The diazocarbene (CNN) radical: Characterization of the 
electronic ground state and some low-lying excited states"
11:05 - 11:40 Dr. Tom Cundari, University of Memphis
"Modeling Open-Shell Transition Metal Systems"

11:40 Business Meeting

11:50 Closing remarks

12:30 Speakers Sate Lunch (Outdoors, Informal)

528 Forest Park Circle (map & transportation will be provided)