SwTCC list
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 milfeld : at : chpc.utexas.edu
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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