Friday, May 21
E. F. Yerby Conference Center |
Registration and Coffee
|
7:45 am |
| Welcome |
8:15 am |
| |
|
Lecture Session I
Session Chair: Gregory S. Tschumper |
|
| Henry F. Schaefer III |
8:30 am |
| Comprehensive Theoretical Studies of SN2
Prototypes: Definitive Focal-Point Analyses, DFT Failures, and Tests
of Marcus Theory |
| David A. Dixon |
9:00 am |
| Computational Main Group and Transition Metal Chemistry |
Micah L. Abrams and C. David Sherrill
|
9:30 am |
| Arbitrary Order Single and Multireference Methods: A
First Step Toward Testing the Limits of Electronic Structure Theory |
Brian W. Hopkins and Gregory S. Tschumper
|
9:50 am |
| Guiding Chemical Reaction Path Searches with Graph Theory |
| Coffee Break |
10:10 am |
Grant Goodyear
|
10:30 am |
| Can Instantaneous Normal Modes Really be Used to Analyze
Slow Reaction Dynamics? |
Steven W. Rick
|
11:00 am |
| Free Energy Calculations using Parallel Tempering Monte
Carlo |
I. V. Tokmakov and M. C. Lin
|
11:20 am |
| Computational Studies of the Phenyl Radical Reactions
with Unsaturated Hydrocarbons, Building the Kinetic Database for Hydrocarbon
Combustion Modeling |
M. K. Shukla and Jerzy Leszczynski
|
11:40 am |
| A Theoretical Prediction of Excited States Structures
and Properties of Nucleic Acid Bases |
| Lunch in The Grove (Alumni Center if inclement weather) |
Noon |
| |
|
Friday, May 21
E. F. Yerby Conference Center |
Lecture Session II
Session Chair: David H. Magers |
|
| Rigoberto Hernandez, Tricia D. Shepherd, and Jeremy Moix |
1:45 pm |
| Dissipative Dynamics on Stochastic Surfaces as a Model for Real
Surfaces |
|
| Steven R. Gwaltney |
2:15 pm |
| The Mechanism of Aromatic Nitration |
| Coffee Break |
2:45 pm |
| Edward F. Valeev and Curtis L. Janssen |
3:00 pm |
| Scalable auxiliary basis set MP2—R12 method for
large molecules |
| T. Daniel Crawford |
3:20 pm |
| Local correlation in couple cluster response theory |
| Pablo Molina |
3:40 pm |
| The Quest for a Low Barrier Hydrogen Bond in Enzyme
Catalysis |
| Arteum D. Bochevarov and C. David Sherrill |
4:00 pm |
| A General Diagrammatic Algorithm for Contraction and
Subsequent Simplification of Second-Quantized Expressions |
| Wesley D. Allen, Michael Schuurman, and Henry F. Schaefer
III |
4:20 pm |
| An Improved General Method for Computing Anharmonic
Zero-Point Vibrational Energies |
| Poster Setup or Free Time |
4:40 pm |
| Poster Session and Reception |
5:30 pm |
| Memory House (in case of bad weather Coulter Hall Lobby) |
| Banquet |
7:30 pm |
Memory House
Awards for best student posters |
| |
Saturday 22 May 2004
E. F. Yerby Conference Center |
Lecture Session III
Session Chair: Steven R. Gwaltney |
| W. E. Cuffle, Y. W. Kim, and J. K. Baird |
8:00 am |
| Solubility of Metal Oxides Near the Consolute Point
of Isobutyric Acid + Water |
| Brian N. Papas and Henry F. Schaefer III |
8:15 am |
| Homonuclear Transition Metal Trimers |
| Jennifer L. Curry, and Joseph A. Bentley |
8:30 am |
| The Accurate Calculation of Ro-Vibrational Eigenenergies
of HOD |
| Nathan J. DeYonker, Se Li, Yukio Yamaguchi, and Henry F.
Schaefer III |
8:45 am |
A Multireference Configuration Interaction and Equation-of-Motion
Coupled Cluster Study of Linear HBO and BOH Singlet Electronic States |
| Coffee Break |
9:00 am |
| Lacey McWilliams, Lynn Lott, Amanda Melerine, and Robert Zurales |
9:15 am |
| Concerted vs. Diradical Pathways |
| Veronika Kasalova and Henry F. Schaefer III |
9:30 am |
Structures and Electron Affinities of the Di-Arsenic
Fluorides As2Fn / As2Fn-
(n = 1-8) |
| Nicole Strauss, Erica Baldwin, and William A. Parkinson |
9:45 am |
| A Computational Study of Porphyrin and Phthalocyanine
Spectroscopic Parameters |
| Scott Yockel, Benjamin Mintz, and Angela K. Wilson |
10:00 am |
| Accurate Energetics and Structural Determination Of
Small Molecules Third-Row Molecules Involving Ga-Kr: An In-Depth Study
Using The Correlation Consistent Basis Sets. |
| Coffee Break |
10:15 am |
| Steven E. Wheeler, Wesley D. Allen, and Henry F. Schaefer
III |
10:30 am |
| Thermochemistry of C4H3 and C4H5
Soot Formation Intermediates |
| Xuelin Wang and Angela K. Wilson |
10:45 am |
| Basis Set Convergence Behavior in Density Functional
Theory: An Examination of the Performance of Common Functionals |
| C. David Sherrill |
11:00 am |
| Substituent Effects in π-π Interactions |
| B. G. Sumpter, P. Kumar, A. Mehta, M. D. Barnes,W. A. Shelton,
and R. J. Harrison |
11:30 am |
| The Structure and Dynamics of Conjugated Organic Polymers
and Oligomers: From Solution Phase to Single Molecule Nanoparticles |
| Coffee Break |
Noon |
| Award for Best Student Talk and Business Meeting |
12:10 pm |
