Computational Chemical Dynamics: From Gas–Phase to Condensed–Phase Systems



September 23, 2004


Wednesday, October 6, 2004

6:00–9:00 p.m. Registration and reception (Radisson Hotel Metrodome)

Thursday, October 7, 2004

7:00–8:20 a.m. Registration/Continental breakfast (McNamara Gateway Center)

8:20–8:30 Welcome and introductions (Victor Bloomfield, Interim Dean of the Graduate School, University of Minnesota)

8:30–9:00 John C. Polanyi, University of Toronto, “Molecular Dynamics of Surface Reaction Followed a Molecule at a Time by STM”

9:00–9:15 Xavier Assfeld, Universite Henri Poincare, “How Well Hydrogen Bonds Are Represented in Hybrid QM/MM Methods”

9:15–9:30 David Giesen, Kodak, “MIDI!—The Little Basis Set That Can”

9:30–9:45 Wesley D. Allen, University of Georgia, “In Pursuit of Subchemical Accuracy in Computational Thermochemistry”

9:45–10:00 Angels-Gonzalez Lafont, Universitat Autonoma de Barcelona, “Variational Transition State Theory as a Tool to Determine Kinetic Selectivity in Reactions Involving a Valley-Ridge Inflection Point”

10:00–10:20 Break

10:20–10:50 Mark S. Gordon, Iowa State University and Ames Laboratory, “An Embedded Cluster Approach to Surface Chemistry”

10:50–11:05 C. Alden Mead, University of Minnesota, “Projection Operator Formalism for Parallel Transport and Distant Parallelism for Two-Dimensional Electronic Subspaces, Including Kramers Doublets”

11:05–11:20 Gregory K. Schenter, Pacific Northwest National Laboratory, “Self-consistent Polarization NDDO: Application to Water Clusters”

11:20–11:35 Alejandro Toro-Labbe, Pontificia Universidad Catolica de Chile, “The Role of the Reaction Force to Characterize the Hydrogen Transfer Between Sulfur and Oxygen Atoms”

11:35–11:50 Orlando Roberto-Neto, Instituto de Estudos Avançados Centro Técnico Aeroespacial and Universidade Paulista–UNIP, “Dual-level Direct Dynamics Calculations of the Kinetic Isotope Effects for the CH4 + F → CH3 + HF Abstraction Reaction”

11:50–12:05 p.m. Sean Smith, The University of Queensland, “Quantum Lanczos Subspace Methods in Application to Unimolecular and Complex-Forming Bimolecular Reactions”

12:05–1:15 Lunch in Memorial Hall at the McNamara Center

1:15–1:45 David C. Clary, University of Oxford, “Quantum Dynamics Calculations of Rate Constants for Polyatomic Reactions”

1:45–2:00 Jiabo Li, SciNet Technologies, San Diego, “A General Implementation of the Group Function Theory in an ab Initio Valence Bond Program and the Application to a SN Reaction”

2:00–2:15 Kim K. Baldridge, University of Zurich and the San Diego Supercomputer Center, “Electronic Redistribution in Biomolecules, Including Effects of Environment”

2:15–2:30 J. N. L. Conner, University of Manchester, “New Theoretical Methods for Analysing the Angular Scattering of Chemical Reactions in the Energy- and Time-Domains”

2:30–2:45 Antonio Fernández-Ramos, University of Santiago de Compostela, “Latest Developments in the Treatment of Tunneling by VTST. A DFT Direct Dynamics Application to the Hydrogen Abstraction Reactions of Hydrocarbons by CF3

2:45–3:00 Yuzuru Kurosaki, Japan Atomic Energy Research Institute, “Potential Energy Surfaces and Thermal Rate Constants for the BrH2 System”

3:00–3:20 Break

3:20–3:50 Donald J. Kouri, University of Houston, “Distributed Approximating Functionals, Discretizing Derivatives, and Heisenberg’s Uncertainty Principle: Nature’s Wavelets”

3:50–4:05 Rex T. Skodje, Academia Sinica and University of Colorado, “State-to-State-to-State Dynamics of Chemical Reactions: The Control of Detailed Collision Dynamics by Quantized Bottleneck States”

4:05–4:20 Juan Bertrán, Universitat Autònoma de Barcelona, “Dynamic Effects in Enzyme Catalysis. The Catechol O-Methyltransferase”

4:20–4:35 T. N. Truong, University of Utah, “Kinetics of the Hydrogen Abstraction Reaction Class CH3 + H-C(sp3) CH4 + C(sp3): An Application of the Reaction Class Transition State Theory”

4:35–4:50 Weitao Yang, Duke University, “Simulation of Biological Systems With Linear-Scale and Multi-Scale Approaches”

4:50–5:20 Aron Kuppermann, California Institute of Technology, “Hyperspherical Harmonics in Quantum Reactive Scattering”

5:20–6:30 Break/unscheduled time

6:30–10:00 Pizza/poster session (Coffman Memorial Union Mississippi Room)

Friday, October 8, 2004

7:45–8:30 a.m. Registration/Continental breakfast (McNamara Center )

8:30–9:00 George C. Schatz, Northwestern University, “Reactions of Hyperthermal Atomic Oxygen”

9:00–9:15 Angela K. Wilson, University of North Texas, “High Accuracy Molecular Properties: Successes and Challenges”

9:15–9:30 Darrin M. York, University of Minnesota, “Mechanistic Characterization of the Hydrolysis of Methyl Ethylene Phosphate and the Phosphoryl Transfer Reaction Catalyzed by Phosphoglucomutase”

9:30–9:45 Enrique Sánches Marcos, Universidad de Sevilla, “Defining the Hydration Structure of Metal Aquaions Exhibiting Anisotropic Solvent Environments: The Pd2+ and UO22+ Cases”

9:45–10:00 V. Moliner, Universitat Jaume I, Castelló, Spain, “A QM/MM Study of the Rate Limiting Step in the Formate Dehydrogenase”

10:00–10:20 Break

10:20–10:50 John Tully, Yale University, “‘Frustrated Hops’ and Detailed Balancing in Mixed Quantum-Classical Dynamics”

10:50–11:05 William C. Stwalley, University of Connecticut, “Opportunities for Chemical Dynamics at Ultracold Temperatures”

11:05–11:20 I. Tunon, Universitat de Valencia, “Improving the QM/MM Treatment of Enzymatic Processes. Dual Level Methods”

11:20–11:35 M. Bittner, Universität Heidelberg, “Quantum Dynamical Study of β-Hydrogen Transfer in Two Selected Late-Transition-Metal Complexes”

11:35–12:05 p.m. Keiji Morokuma, Emory University, “Potential Energy Surfaces and Dynamics of Molecular Systems: Gas Phase Photodissociation, Fullerene Formation and ONIOM Applications”

12:05–1:15 Lunch

1:15–1:45 Mark A. Ratner, Northwestern University, “Molecular Transport Junctions: Inelastic and Switching Effects”

1:45–2:00 To Be Determined

2:00–2:15 James R. Rustad, University of California, Davis, “A Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Dependence of the Diabatic Transfer Barrier and the Potential of Mean Force”

2:15–2:30 To Be Determined

2:30–2:45 Steve Valone, Los Alamos National Laboratory, “Particle-Velocity Dependent Rate Constants From Transition State Theory”

2:45–3:00 Piergiorgio Casavecchia, Universita’ di Perugia, “Dynamics of Polyatomic Radical-Molecule and Radical-Radical Reactions From Crossed Beam Reactive Scattering Experiments Using ‘Soft’ Electron-Impact Ionization: A Challenge for 21st Century Computational Chemical Dynamics”

3:00–3:20 Break

3:20–3:50 William L. Jorgensen, Yale University, “Computational Studies of Organic and Enzymatic Reactions”

3:50–4:05 J. Espinosa-Garcia, Universidad de Extremadura, “New Hybrid Method Integrating Quantum Molecular or Molecular Mechanics Methods With Analytical Potential Energy Surfaces. Kinetics and Dynamics Applications”

4:05–4:20 Amnon Kohen, University of Iowa, “H-Tunneling, Coupled Motion, and Environmentally Coupled H-Transfer in Enzymatic Reactions”

4:20–4:35 J. Ilja Siepmann, University of Minnesota and Lawrence Livermore National Laboratory, “Simulating Fluid Phase Equilibria From First Principles”

4:35–4:50 A.J.C. Varandas, Universidade de Coimbra, “Global Potential Energy Surfaces With Near Spectroscopic Accuracy”

4:50–5:20 James T. Hynes, Ecole Normale Superieure and University of Colorado, “Excited Electronic State Charge Transfer at a Conical Intersection: Effects of an Environment”

5:20–5:35 Kazuhiro Sakimoto, Institute of Space and Astronautical Science, Yoshinodai, Japan, “Full Quantum-Mechanical Study of Collision-Induced Dissociation in Three-Dimensional Non-reactive He + H2 Collision”

5:35–5:50 Gillian Lynch, University of Houston, “Solvent Structure Studies as a Function of Concentration”

6:00–8:45 Reception and Banquet (Campus Club in Coffman Memorial Union)

8:45–9:30 After-dinner speaker: William A. Goddard, III, California Institute of Technology

Saturday, October 9, 2004

7:45–8:30 a.m. Continental breakfast (McNamara Center)

8:30–9:00 William L. Hase, Texas Tech University, “Role of Computational Chemistry in the Development of Unimolecular Rate Theory”

9:00–9:15 L. Masgrau, University of Leicester, “VTST/MT Kinetic Isotope Effects for the Proton Transfer Catalyzed by AADH”

9:15–9:30 Klaus Ruedenberg, Iowa State University, “Efficient High-Accuracy CI Calculations of Binding Energies Through Controlled Correlation Energy Extrapolation by Intrinsic Scaling”

9:30–9:45 Hyung Kim, Carnegie Mellon University, “Menshutkin Reactions in Quadrupolar Sovents”

9:45–10:00 Toshiyuki Takayanagi, Saitama University, “Reduced-dimensionality Quantum Scattering Calculations of the Reaction Between C(3P) and Acetylene”

10:00–10:20 Break

10:20–10:50 William A. Goddard, III, California Institute of Technology, “Strategies for de Novo Multi-Scale Simulations and Applications to Materials, Catalysis, Protein Folding and Nanotechnology”

10:50–11:05 Yuan-Ping Pang, Mayo Clinic College of Medicine, “3D Model of a Substrate-Bound SARS Chymotrypsin-Like Cysteine Proteinase Predicted by Multiple Molecular Dynamics Simulations: Catalytic Efficiency Regulated by Substrate Binding”

11:05–11:20 Michael B. Hall, Texas A&M University, “Modelling Metalloenzymes: Nickel-Iron and Iron-Only Hydrogenases”

11:20–11:35 Jan M. L. Martin, Weizmann Institute of Science, “BMK: A Novel General Purpose DFT Exchange-Correlation Functional Especially Suitable for Kinetics and Reaction Mechanisms”

11:35–11:50 William B. Gleason, University of Minnesota, “From Paper Tape to Mag Tape to Cards… Computing Then (the Seventies) and Now at Minnesota”

11:50–12:05 p.m. Christopher J. Cramer, University of Minnesota, “Mechanism and Dynamics of Methane Metathesis by Group III Metallocenes”

End of conference

September 23, 2004 5