Subject: SwTCC list

From: [email-masked] (Kent F. Milfeld)
Date: Wed, 27 Oct 93 18:02:12 -0500

Here is a "near complete" (draft) list of the speakers and poster sessions 
for the Southwest Theoretical Chemistry Conference.

I thought that the netters might want to see what happens at the
SwTCC.  It looks like we will be surfing more this year. ::-) 

PROGRAM
Southwest Theoretical Chemistry Conference
November 12-13, 1993
Commons Building
The Univeristy of Texas System
Center for High Performance Computing
Austin, Texas

Speakers
	8:00	am	Registration and Poster Preparation

	8:30	am	Introductory remarks

		INVITED SPEAKER
	8:45	am	FM1:	Keiji Morokuma,
			Emery University,
			Potential Energy Surfaces for Chemical Reactions
			-- from gas phase dynamics to organometallics

Times have not been assigned.

Surjit Singh* and G. Wilse Robinson,
     Texas Tech University, SubPicosecond and Quantum Radiation Laboratory
     Exact Solution of an Activated Barrier Crossing (ABC) Problem

Sarah A. Schofield* and Peter G. Wolynes,
     University of Illinois at Urbana-Champaign, Chem. Dept.
     Microcanonical Rate Theory  in Quantum Chaotic Systems 
     Described by Local Random Matrix Models

Chengteh Lee and Carlos Sosa*,
     Cray Research, Inc.
     Local Density Approximation of the Lee-Yang-Parr Correlation Energy

Danail Bonchev, William A. Seitz, and Clifton F. Mountain
     MD Anderson Cancer Center and 
     University of Texas-Galveston, Theoretical Chemical Physics Group
     Conformational Analysis and Modeling the Anticancer Potency of Arotinoids

Alexandru T. Balaban,
     Texas A&M University-Galveston, Dept. of Marine Sciences
     Invariants For Fullerenes

Keith McDowell,
     University of Texas-Arlington, Dept. of Chemistry and Biochemistry
     GLE Approach to Daydov Solitons

T. G. Schmalz, V. O. Cheranovski, and D. J. Klein
     Texas A&M University-Galveston,
     Renormalization of Heisenberg Models on 2-D Lattices
     						
Larry Ellzey,
     University of Texas-El Paso
     Some Applications of NITM Methods

Bill McMullen,
     Texas A&M University,
     		
Mike White
     University of Texas-Austin
     untitled

Al Matsen
     University of Texas-Austin
     untitled
     		
Michael B. Hall
     Texas A&M, Chemistry Department
     States, Geometries and Potential Energy Surfaces for Transition
     Metal Complexes:  Ligand Modelling, Basis Sets, and Electron Correlation

Robert E. Wyatt
     University of Texas-Austin, Dept. of Chemistry and Biochemistry
     Quantum Dynamics of Intramolecular Energy Flow in Benzene

Guanhua Yao
     University of Texas-Austin, Chemistry Dept.
     Novel Approach to the Explicitly Time-Dependent Schrodinger Equation			

John Hutchinson
     Rice University, Dept. of Chemistry & Rice Quantum Institute
     Mapping the Flow of Vibrational Energy via Optimal Modes Analysis

J. V. Ortiz
     University of New Mexico, Chemistry Dept.
    Effective Densities and Total Energy Gradients in Electron Propagator Theory

John F. Stanton
     University of Texas-Austin, Institute for Theoretical Chemistry
     Depts. of Chemistry and Biochemistry
     Analytic Gradients and Property Calculations for Electronically Excited
     States -- The Equation of Motion Coupled-Cluster Method

Kent Milfeld
     Center for High Performance Computing (CHPC)
     The H-CN CN-H Potential Surface, Point Estimations through Kriging.

Leonard Kleinman
     University of Texas, Physics Dept.
     untitled	(subject: local density)	

Dale A. Huckaby
     Texas Christian University
     Proof of Existence of Enantiomeric Phase Separation in a 
     Three-Dimensional Model System

Douglas Klein
     Texas A&M University-Galveston
     Bucky-Torus Structures and Resonance

Chunhui Xu & Gustavo E. Scuseria
     Rice University, Dept. of Chemistry & Rice Quantum Institute
     Molecular Dynamics Simulations of C60 Fragmentation

Posters

Susanne Grosch and Gennadi I. Bersuker 
     University of Texas-Austin, Chemistry Dept.
     Nonnuclear Attractors and Coulomb Interaction in Electronic Systems

Hongyao Zhu and D. J. Klein,
     Texas A&M University-Galveston, Dept. of Marine Sciences
     Conjugated Circuits for Polymers

Agnes Derecskei,
     University of Texas-Arlington,
     On the Nature of the Long-Lived Transitions in the Photo-Decarbonylation
     of  Mn(CO)5C(O)CH3.  The Energetic Consequences of agostic and h2
     stabilization in  Mn(CO)5(COCH3).

Thomas Russo,
     Los Alamos National Laboratory,
     untitled

Alexee Sokolov,
     Yaroslavl Polytech. Inst., Russia
     Reactivity of Unsaturated Compounds in Radical Addition Reactions

Hiroki Yahara and John S. Hutchinson
     Rice University,
     Quantum Mechanical Correspondence to the Classical Regularity in
     Unimolecular Reaction

Douglas Strout*, John M. Millam and Gustavo E. Scuseria
     Rice University, Dept. of Chemistry and Rice Quantum Institute
     Flatland meets 3-D: Rings to Fullerenes

Chang-Ming Huang*, Michel Menou and Robert. E. Wyatt
     Univ. of Texas-Austin, Institute for Theoretical Chemistry 
     Computation of High Energy Vibrational States in Acetylene
     
Chang-Ming Huang, Michel Menou* and Robert. E. Wyuatt
     Univ. of Texas-Austin, Institute for Theoretical Chemistry 
     Accuracy and Convergence in Lagrange-Type D.V.R. Basis

Rogelio Jimenez-Catano* and Michael B. Hall
     Texas A&M University, Chemistry Dept.
     C-H Activation by organometallic compounds of Zr, Rh, and Ir

Julie L.C. Thomas* and Michael B. Hall
     Texas A&M University, Chemistry Dept.
     A Theoretical Study of Intramolecular C-H activation in C6H9Mn(CO)3

Zhenyang Lin* and Michael B. Hall
     Texas A&M University, Chemistry Dept.
     Theoretical Studies on the Behavior of Small Organic Molecules
     in the Channel of Zeolites

Michelle A. Pietsch* and Michael B. Hall
     Texas A&M University, Chemistry Dept.
     Theoretical Studies of Oxo-Molybdenum Systems

Xudong Wu*, B. Ramachandran and Robert E. Wyatt
     University of Texas-Austin
     A Single Arrangement Variational method for Total Reaction Probabilities

Ian Bytheway* and Michael B. Hall
     Texas A&M University
     Theoretical Studies of the Ion_Molecule Reaction Between Fe+ and NO

John M. Millam* and Gustavo E. Scuseria
     Rice University, Dept. of Chemistry & Rice Quantum Institute
     An Extensive Survey of Clusters Containing Ten Carbon Atoms

Lewis D. Book*, Chunhui Xu & Gustavo E. Scuseria
     Rice University, Dept. of Chemistry & Rice Quantum Institute
     Effect of Vibrational Excitation on Drift Tube Mobilities of C36
     Ring and Cup Isomers
     		
Jeffrey A. Nichols, Dodi Heryadi, Danny L. Yeager * & Joseph T. Golab
     Texas A&M University,
     The Ionization Potentials of CH2:  A comparison of the
     Multiconfigurational Spin Tensor Electron Propagator Method
     with "Benchmark" Full Configuration Interaction and Large Scale
     Multireference Configuration Interaction Calculations
     		
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Kent Milfeld                              Computational Chemist
The University of Texas System            [email-masked] 
Center for High Performance Computing     (512) 471-2458  phone
10100 Burnet Rd. CMS 1.154                (512) 471-2445  fax
Austin TX  78758-4497
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