sponsored by
Organizers:
The Minnesota Computational Chemistry Group (MC2)
Web Site:
Conference Site: All conference events, with the exception of the Thursday night registration reception and the Friday night Pizza/Poster Session that are being held at the Holiday Inn Metrodome, will be held at the Humphrey Center. |
| Thursday, October 4, 2001 |
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| 6:00-8:00 p.m. | Registration and Welcoming Reception Holiday Inn Metrodome 1500 Washington Avenue South Minneapolis, Minnesota 55454 Tel: (612) 333-4646 |
Friday, October 5, 2001 |
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| 7:35 a.m. | Coach arrives at the Holiday Inn Metrodome |
| 7:45 a.m. | Coach departs for the Hubert H. Humphrey Center |
| 8:00 a.m. | Coach arrives at the Hubert H. Humphrey Center |
| 8:00-8:25 a.m. | Registration and continental breakfast at the Hubert H. Humphrey Center |
| 8:25-8:30 a.m. | Welcoming and introductory remarks Donald G. Truhlar, Director, Supercomputing Institute |
| Session 1: | Donald G. Truhlar, University of Minnesota, session chair |
| 8:30-8:48 a.m. | Jerry R. Dias, University of Missouri at Kansas City Unified Structure Theory of Benzenoid Hydrocarbons |
| 8:48-9:06 a.m. | Todd Martinez, University of Illinois at Urbana-Champaign Generalized Electronegativity and New Models for Charge Transfer |
| 9:06-9:24 a.m. | Olaf Wiest, University of Notre Dame Pericyclic Reactions of Radical Cations |
| 9:24-9:42 a.m. | Nancy Makri, University of Illinois at Urbana Champaign Quantum Dynamics of Large Systems: Recent Developments and Applications |
| 9:42-10:00 a.m. | Daniel M. Chipman, University of Notre Dame Reaction Field Theory for Electronic Structure |
| 10:00-10:18 a.m. | Break |
| Session 2: | Jiali Gao, University of Minnesota, session chair |
| 10:18-10:36 a.m. | Anne McCoy, The Ohio State University Diffusion Monte Carlo Studies of the Structure and Spectra of Weakly Bound Complexes |
| 10:36-10:54 a.m. | Rainer Glaser, University of Missouri at Columbia Theoretical Studies of DNA Base Deamination |
| 10:54-11:12 a.m. | Steven R. Kass, University of Minnesota Probing Electrostatic Effects via Experiment and Theory |
| 11:12-11:30 a.m. | David M. Schrader, Marquette University Antimatter Systems via Quantum Monte Carlo |
| 11:30-11:48 a.m. | Xueyu Song, Iowa State University The Role of Anisotropic Interaction in Protein Crystallization |
| 11:48-12:06 p.m. | Karl Freed, University of Chicago IVO-CASCI Method as a Replacement for CASSCF Calculations in Electronic Structure Packages |
| 12:06-1:06 p.m. | Lunch Break |
| Session 3: | J. Ilja Siepmann, University of Minnesota, session chair |
| 1:06-1:09 p.m. | Presentation of Dirac Award |
| 1:09-1:27 p.m. | Dirac Award Graduate Student Lecture |
| 1:27-1:45 p.m. | Katharine Hunt, Michigan State University Nonlocal, Intramolecular Dielectric Functions |
| 1:45-2:03 p.m. | Mark Gordon, Iowa State University Chemistry at the Silicon (100) Surface |
| 2:03-2:21 p.m. | Arun Yethiraj, University of Wisconsin at Madison Dynamics of Polyelectrolyte Solutions |
| 2:21-2:39 p.m. | Glenn Martyna, Indiana University Folding Atomistic Models of Proteins on Computers |
| 2:39-2:57 p.m. | Break |
| Session 4: | Darrin York, University of Minnesota, session chair |
| 2:57-3:15 p.m. | James Skinner, University of Wisconsin at Madison Spectroscopy and Dynamics in Liquids |
| 3:15-3:33 p.m. | Piotr Piecuch, Michigan State University New Coupled-Cluster Methods for Molecular Potential Energy Surfaces and Excited States |
| 3:33-3:51 p.m. | Janet Del Bene, Youngstown State University NMR and IR Properties of Hydrogen-Bonded Complexes |
| 3:51-4:09 p.m. | Lawrence B. Harding, Argonne National Laboratory Radical-Radical Recombination Reactions |
| 4:09-4:27 p.m. | Clifford Dykstra, Indiana-Purdue, University at Indianapolis Slipperiness on Sticky Intermolecular Interaction Surfaces |
| 4:27-4:45 p.m. | Break |
| Session 5: | Christopher J. Cramer, University of Minnesota, session chair |
| 4:45-5:03 p.m. | Jan Jensen, University of Iowa The EFP Method: Theory and Biochemical Applications |
| 5:03-5:21 p.m. | Stuart A. Rice, University of Chicago Quasi-Two-Dimensional Systems: Structure and Dynamics |
| 5:11-5:29 p.m. | George Schatz, Northwestern University Metal Nanoparticles and Nanoparticle Aggregates |
| 5:39-5:57 p.m. | J. Daniel Gezelter, University of Notre Dame A Reductionist Model for Biological Membranes |
| 5:57-6:15 p.m. | Angela Wilson, University of North Texas Extensions of Ab Initio Methodology to Chemical Systems of Intermediate and Large Size |
| 6:20 p.m. | Coach arrives at the Hubert H. Humphrey Center |
| 6:30 p.m. | Coach departs for the Holiday Inn Metrodome |
| 6:45 p.m. | Coach arrives at the Holiday Inn Metrodome |
| 7:15-10:00 p.m. | Pizza/Poster Session at the Holiday Inn Metrodome |
| Saturday, October 6, 2001 | |
| 7:35 a.m. | Coach arrives at the Holiday Inn Metrodome |
| 7:45 a.m. | Coach departs for the Hubert H. Humphrey Center |
| 8:00 a.m. | Coach arrives at the Hubert H. Humphrey Center |
| 8:00-8:30 a.m. | Continental Breakfast at the Hubert H. Humphrey Center |
| Session 6: | Steven R. Kass, University of Minnesota, session chair |
| 8:30-8:48 a.m. | Samuel Krimm, University of Michigan Spectroscopically Determined Polarizable Force Fields for Macromolecules |
| 8:48-9:06 a.m. | Christopher M. Hadad, The Ohio State University Conformational Analysis of Carbohydrates Containing Arabinofuranosyl Rings |
| 9:06-9:24 a.m. | Michael Davis, Argonne National Laboratory Geometric Approach to Multiple-Time-Scale Kinetics |
| 9:24-9:42 a.m. | William Hase, Wayne State University Dynamics of Central Barrier Crossings in Gas Phase X- + CH3Y SN2 Nucleophilic Substitution Reactions |
| 9:42-10:00 a.m. | Stephen Gray, Argonne National Laboratory Real Wave Packet Approach to the Quantum Dynamics of Four-Atom Systems |
| 10:00-10:20 a.m. | Break |
| Session 7: | Jan Jensen, University of Iowa, session chair |
| 10:20-10:38 a.m. | Ernest Davidson, Indiana University A Computational Verification of the Relation of Dyson Orbitals to Kohn-Sham Orbitals |
| 10:38-10:56 a.m. | Jerzy Leszczynski, Jackson State University Molecular Structures and Properties of Complexes with Weakly Interacting Ligands: Shells and Shellvents |
| 10:56-11:14 a.m. | Larry A. Curtiss, Argonne National Laboratory Computational Thermochemistry Using Gaussian-3 Theory |
| 11:14-11:32 a.m. | Stuart Rothstein, Brock University Quantum Monte Carlo Study of Static Electrical Properties of Atoms and Molecules |
| 11:32-11:50 p.m. | H. Bernhard Schlegel, Wayne State University Exploring Potential Energy Surfaces for Chemical Reactions Using Electronic Structure Methods |
| 11:50-1:00 p.m. | Lunch Break |
| Session 8: | Mark Gordon, Iowa State University, session chair |
| 1:00-1:18 p.m. | Mark Ratner, Northwestern University Some Notions About Molecular Junctions, and Transport in Them |
| 1:18-1:36 p.m. | Darrin M. York, University of Minnesota Multi-scale Quantum Models to Study RNA Catalysis |
| 1:36-1:54 p.m. | J. Ilja Siepmann, University of Minnesota Simulating Microheterogeneous Fluids |
| 1:54-2:12 p.m. | Donald G. Truhlar, University of Minnesota Chemical Dynamics Research |
| 2:12-2:30 p.m. | Jiali Gao, University of Minnesota Combined QM/MM Simulations of Enzymatic Reactions and Membrane Proteins |
| 2:30-2:48 p.m. | Christopher J. Cramer, University of Minnesota New Developments and Applications of SMx Models |
| 3:05 p.m. | Coach arrives at the Hubert H. Humphrey Center |
| 3:15 p.m. | Coach departs the Hubert H. Humphrey Center |
| 3:30 p.m. | Coach arrives at the Holiday Inn Metrodome |
Note that, except for placing the organizers' talks last and the Dirac Award Lecture in the middle of the first day, the order of the talks was determined by random numbers.
Addresses:
| Hubert H. Humphrey Center: www.hhh.umn.edu onestop.umn.edu/Maps/HHHCtr (Map) |
301 19th Avenue South Minneapolis, MN 55455 Telephone: (612) 625-9505 |
| Supercomputing Institute: www.msi.umn.edu |
1200 Washington Avenue South Minneapolis, MN 55415 Phone: (612) 625-1818 |
| Holiday Inn Metrodome: www.metrodome.com |
1500 Washington Avenue South Minneapolis, Minnesota 55454 Tel: (612) 333-4646 |
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URL: http://www.msi.umn.edu/general/Symposia/MTCC/schedule.html |
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