Subject: Comp Chem Chicago ACS Aug 20-24

From: <[email-masked]>
Date: Wed, 14 Jun 1995 16:32:31 -0400

This is the final schedule for the symposium:

-- 

John M. McKelvey			email: [email-masked]
Computational Science Laboratory	phone: (716) 477-3335
2nd Floor, Bldg 83, RL
Eastman Kodak Company			
Rochester, NY 14650-2216

--

	New Parameterisations in Semi-Empirical Methods
		Fall ACS Meeting, Chicago
                    August 22/23, 1995

			Sponsored by

		 American Chemical Society
		    Biosym Technologies
	     Ciba Pharmaceuticals / Ciba-Geigy
                   Eastman Kodak Company
	     Hardened Materials Division, WPAFB
		     Merck and Company
	     Sandoz Pharmaceuticals Corporation

Tuesday, 22 August

 1:40  Introductory Remarks 
J. McKelvey, Chair
Research Labs, Eastman Kodak Company, Rochester, N.Y. 14650-2216

 1:45
"Semi-Empirical Methods: An Overview"
Walter Thiel,  Organisch-chemisches Institut, Universitat Zurich, 
Winterthurerstr. 190, CH-8057 Zurich, Switzerland

 2:10
"Developing A Semiempirical Method"
J. J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle
Colorado Springs, CO 80921-2512

 2:50 
"Semi-Empirical Models for Transition Metals"
W. J. Hehre Chemistry Dept., University of Ca., Irvine, Irvine, CA 92717;
Wavefunction, Inc, 18401 Von Karman Ave, Suite 370, Irvine, CA 92715 

 3:30  Coffee

 3:45
"Semi-Empirical Calculations of f Electron Systems"
Michael C. Zerner, Quantum Theory Project, Williamson Hall, 
University of Florida, Gainesville, FL 32611

 4:30
"Use of Semi-Empirical Methods in Direct Dynamics Calculations"
Donald Truhlar, Chemistry Department, University of Minnesotta,
Minneapolis, Minnesota 55455



Wednesday, 23 August

 9:00
"Building a Bridge Between Ab Initio and Semiempirical Theories of 
Molecular Electronic Structure"
Karl F. Freed, The James Frank Institute 
University of Chicago, Chicago, IL 60637

 9:40
"New Developments In Semi-Empirical Methods"
Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, 
Winterthurerstr. 190, CH-8057 Zurich, Switzerland

10:25 coffee

10:40
"SAM1 Semi-Empirical Parameters for Transition Metals"
Andrew Holder, Chemistry Department, University Of Missouri-Kansas City,
5100 Rockhill Road, Kansas City, MO

11:20
"Parameterisation and Application of SINDO1"
Karl Jug, Theoretical Chemistry, University of Hannover, 
Am Kleinen Felde 30, D-30167 Hannover, Germany

12:05 Lunch

 1:45
"Development of an Atom-Typed NDO Scheme for NMR Predictions"
 Neil S. Ostlund, HyperCube, Inc, 419 Phillip St., Waterloo, Ontario, Canada

 2:30
"COSMO-RS: Calculation of Chemical Potentials Based on Semi-Empirical 
MO-Calculations"
Andreas Klamt, Bayer AG, D-51368 Leverkusen, Germany

 3:15 coffee

 3:30
"New Semi-Empirical Methods for Molecular Modeling in in the Condensed Phase"
Chris Cramer, Chemistry Department, University of Minnesotta,
Minneapolis, Minnesota 55455

 4:15
"Improving Numerical SCRF Techniques for Ground and Excited States"
Timothy Clark, Institut fur Organische Chemie der 
Friedrich-Alexander-Universitat Erlangen-Nurnberg, 
Henkestrasse 42, D-91054 Erlangen, Germany