From milfeld@hermes.chpc.utexas.edu Wed Oct 27 19:09:10 1993 Received: from hermes.chpc.utexas.edu for milfeld@hermes.chpc.utexas.edu by www.ccl.net (8.6.1/930601.1506) id TAA18533; Wed, 27 Oct 1993 19:02:13 -0400 Received: by hermes.chpc.utexas.edu (5.64/SMI-3.2) id AA22365; Wed, 27 Oct 93 18:02:12 -0500 Date: Wed, 27 Oct 93 18:02:12 -0500 From: milfeld@hermes.chpc.utexas.edu (Kent F. Milfeld) Message-Id: <9310272302.AA22365@hermes.chpc.utexas.edu> To: chemistry@ccl.net Subject: 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 ------------------------------------------------------------------ Kent Milfeld Computational Chemist The University of Texas System milfeld@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 \\_____/===\_____// --0\ /0-- (@) _________________________