T1. Distributed Data SCF

Yuri Alexeev and Mark S. Gordon

Iowa State University

T2.Dissociation of Ozonide Radical Anion In Water

John Bentley, Jesse Y. Collins and Daniel M Chipman

University of Notre Dame

T3. Quantum Simulations of a Solid-Solid Phase Transition in Water Pentamers

Maria Rhodes and Wayne B. Bosma

Bradley University

T4. QM/MM Studies of Passive and Active (etching) Oxidations of Si(001) Surface

Cheol Ho Choi, Da-Jiang Liu, J.W. Evans and Mark S. Gordon

Iowa State University

T5. Ab Initio Molecular Dynamics Simulation of Ketene Photodissociation

K. Forsythe and S. Gray, Argonne National Laboratory, S.J. Klippenstien,

Case Western Reserve University and G. Hall, Brookhaven National Laboratory

T6. Are Carbene-Carbenium Species Plausible Reactive Intermediates in the Deamination of Guanine? An Ab Initio Study.

Rainer Glaser

University of Missouri-Columbia

T7. Reaction Path Hamiltonian Analysis of Solvent Effects for a Claisen Rearrangement and a Diels-Alder Reaction

Hong Hu, Changsen Xu, Mark Kobrak and Sharon Hammes-Schiffer

University of Notre Dame

T8. Enzyme Catalyzed S_N2 Reaction in Haloalkane Dehalogenase. A Combined QM/MM Study

Lakshmi S. Devi Kesavan and Jiali Gao

University of Minnesota

T9. A Quantum Molecular Dynamics Study of Polaron Recombination in Conjugated Polymers

Mark Kobrak,

University of Notre Dame

Eric Bittner, University of Houston

T10. Computational Study of Acid-Catalyzed Cyclooligomerization of N-Substituted Aziridines to Polyazamacrocylces

Hui Li, Jan H. Jensen

The University of Iowa

T11. Third-Row Transition Metal Systems I: Propynylidene (HCCCH) Formation and Stabilization, with Unusual Bonding and Planar Tetracoordinate Carbon, in an Organodimetallic Complex

Jeffrey J. Luci, Jan H.Jensen, and Louis Messerle

The University of Iowa

T12. Diffusion Constants and Dynamic Percolation in Mixtures of Heavy and Light Lennard-Jones Particles

Matt Meineke

University of Notre Dame

T13. Studying Proteins Using EFPs: Proton Affinities in OMTKY3

Ryan M. Minikis, Jan Jensen, Visvaldas Kairys

University of Iowa

T14. A Study of Hydrogen Bonds Involving H₂O and H₂S

Jan Jensen and Pablo Molina

The University of Iowa

T15. The Potential Energy Surface for AlO₂: A MRCI and MRMP Study

Michael V. Pak and Mark S. Gordon

Iowa State University

T16. Enhanced Computational Studies of Proton Coupled Electron Transfer Reactions Through Asymmetric Salt Bridges in Solution

Ivan V. Rostov, Alexander V. Soudackov, and Sharon Hammes-Schiffer

The University of Notre Dame

T17. Ultrafast Photochemistry of Fe(CO)s &endash; Ab Initio Studies of Ground and Excited State Potential Energy Surfaces

Abigail Shoben and Todd J. Martinez

University of Illinois at Urbana-Champaign

T18. Sensitivity of the NMR Chemical Shift to Location of the Hydrogen in Low-Barrier Hydrogen Bond Models

R. Steven Sikorski, William R. Kearney, Ali Djalali, Matthew McGrath, Jan Jensen and Daniel M. Quinn

The University of Iowa

T19. A Double Well on a Diatomic Potential Energy Curve: Fact of Fiction?

Kelly O. Sullivan

Creighton University

T20. Theoretical Investigations of the Structure and Bonding of Sulfur and Phosphorous Ylides

Jean M. Standard, Beth A. Copack, and Tami K. Johnson

Illinois State University

T21. Theoretical Investigation of Nuclear Quantum Effects in Hydride Transfer Catalyzed by Liver Alcohol Dehydrogenase

Simon P. Webb, Pratul K. Agarwal, and Sharon Hammes-Schiffer

University of Notre Dame

T22. Molecular Modeling Investigation of Intermolecular Charge-Transfer Complexes

Amy Preszler and Mark A. Young

The University of Iowa