Meeting Schedule

Poster Session I
Poster Session II

Thursday, June 17, 2004

3:00 PM - 10:00 PM

Registration
Kellogg Center Lobby

6:00 PM - 8:00 PM

Welcoming Reception
Kellogg Center Centennial Room

8:00 PM - 10:00 PM

Poster Session I
Kellogg Center Room 101 and Heritage Room

Friday, June 18, 2004

7:30 AM - 8:30 AM

Continental Breakfast
Kellogg Center Lobby

Theoretical Methods, Algorithms, and Applications of Quantum Chemistry

Chair: Dr. Michael W. Schmidt
Department of Chemistry - Iowa State University

Kellogg Center Auditorium

8:30 AM - 8:40 AM	Welcoming Remarks Professor Paul M. Hunt Associate Vice President for Research and Graduate Studies - Michigan State University
8:40 AM - 9:20 AM	Invited Talk Ab Initio and "Nearly Ab Initio" Mutiple Spawning - Quantum Dynamics from First Principles Professor Todd J. Martinez Department of Chemistry, Center for Biophysics and Computational Biology, The Beckman Institute, and The Frederick Seitz Materials Research Laboratory - University of Illinois
9:20 AM - 9:40 AM	Towards a G3 theory for transition metal systems Professor Krishnan Raghavachari Department of Chemistry - Indiana University
9:40 AM - 10:00 AM	Correlation energy extrapolation by intrinsic scaling Dr. Laimutis Bytautas Department of Chemistry, Ames Lab USDOE - Iowa State University
10:00 AM - 10:20 AM	Scalable Implementation of Analytic Gradients for Second Order Z-Averaged Perturbation Theory using the Distributed Data Interface Ms. Christine Marie Aikens Department of Chemistry - Iowa State University

10:20 AM - 10:40 AM

Morning Break
Kellogg Center Lobby

Theoretical Methods, Algorithms, and Applications of Quantum Chemistry

Chair: Professor Krishnan Raghavachari
Department of Chemistry - Indiana University

Kellogg Center Auditorium

10:40 AM - 11:00 AM	A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields Professor H. Bernhard Schlegel Department of Chemistry - Wayne State University
11:00 AM - 11:20 AM	Tests of Various Models in Predicting Structures and BDEs of Amine-Boranes: Poor Performance of the B3LYP Model Professor Thomas Gilbert Department of Chemistry and Biochemistry - Northern Illinois University
11:20 AM - 11:40 AM	Steric Strain versus Hyperconjugative Effect in Ethane Congeners Professor Yirong Mo Department of Chemistry - Western Michigan University
11:40 AM - 12:00 PM	Density functional study of the chair forms of alpha- and beta-D-allopyranose at the B3LYP/6-311++G** level. Dr. Michael Appell Plant Polymer Unit - USDA, ARS, NCAUR

12:00 PM - 1:30 PM

Lunch
Brody Hall

Clusters, Surfaces, Macromolecules, and Nanostructures

Chair: Professor Karl F. Freed
Department of Chemistry - University of Chicago

Kellogg Center Auditorium

1:30 PM - 2:10 PM	Invited Talk Clusters Professor Mark S. Gordon Department of Chemistry - Iowa State University
2:10 PM - 2:30 PM	SILVER TRIMER: AN INTERESTING COINAGE-METAL SYSTEM WITH JAHN-TELLER ACTIVITY Mr. Ilias Sioutis Department of Chemistry - The Ohio State University
2:30 PM - 2:50 PM	Studies of iridium nanoparticles using density functional theory calculations Ms. Tiffany Pawluk Department of Chemistry and Biochemistry - Southern Illinois University Carbondale
2:50 PM - 3:10 PM	All-Atom Numerical Studies of Self-Assembly of Zwitterionic Peptide Amphiphiles Dr. Stefan Tsonchev Department of Chemistry - Northwestern University

3:10 PM - 3:30 PM

Afternoon Break
Kellogg Center Lobby

Clusters, Surfaces, Macromolecules, and Nanostructures

Chair: Professor Katharine C. Hunt
Department of Chemistry - Michigan State University

Kellogg Center Auditorium

3:30 PM - 3:50 PM	Theoretical elucidation of the mechanism of addition of POSS-T8 to the Si(100) surface. Dr. Baudilio Tejerina Department of Chemistry - Iowa State University
3:50 PM - 4:10 PM	Molecular Zippers – Designing a Supramolecular System Dr. Shahar Keinan Department of Chemistry - Northwestern University
4:10 PM - 4:30 PM	Teeny Test Tubes: Nanostructure Confined Chemistry Dr. Mathew David Halls Department of Chemistry - Indiana University
4:30 PM - 4:50 PM	Chemical Reactivity of Defect Sites in Carbon-Based Nanostructures Mr. Ryan David Fenno Department of Chemistry - Indiana University

6:00 PM - 8:00 PM

Conference Dinner
After-Dinner Invited Talk: "The Story of Methylene: A Personal Perspective" by Professor James F. Harrison, Department of Chemistry, Michigan State University
Kellogg Center Big Ten Room C

8:00 PM - 10:00 PM

Poster Session II
Kellogg Center Room 101 and Heritage Room

Saturday, June 19, 2004

7:30 AM - 8:30 AM

Continental Breakfast
Kellogg Center Lobby

Molecular Dynamics and Spectroscopy

Chair: Professor Lichang Wang
Department of Chemistry and Biochemistry - Southern Illinois University

Kellogg Center Auditorium

8:30 AM - 9:10 AM	Invited Talk Recent Advances in Four Areas of Theoretical Chemistry Professor Donald G. Truhlar Department of Chemistry - University of Minnesota
9:10 AM - 9:30 AM	Ab initio studies of CH₅⁺ in its ground vibrational state Professor Anne B. McCoy Department of Chemistry - The Ohio State University
9:30 AM - 9:50 AM	Theoretical Studies of the Transition State Dynamics of Ar_n(IHI) (n = 0 – 20) Mr. Jose G. Lopez Department of Chemistry - The Ohio State University
9:50 AM - 10:10 AM	OH(D)-stretch relaxation of methanol in solution Mr. Tolga S. Gulmen Department of Chemistry - University of Wisconsin - Madison
10:10 AM - 10:30 AM	Vibrational Energy Relaxation in Molecular Liquids and Mixtures from Semiclassical Molecular Dynamics Simulations Dr. Being J. Ka Department of Chemistry - University of Michigan

10:30 AM - 10:50 AM

Morning Break
Kellogg Center Lobby

Molecular Dynamics and Spectroscopy

Chair: Professor Daniel B. Lawson
Department of Natural Sciences - University of Michigan - Dearborn

Kellogg Center Auditorium

10:50 AM - 11:10 AM	Time correlation functions for quantum fluids using forward-backward semiclassical dynamics Dr. Akira Nakayama Department of Chemistry - University of Illinois
11:10 AM - 11:30 AM	Quantum-Mechanical Rate Constants from centroid molecular dynamics and forward-backward semiclassical dynamics Miss Irina Navrotskaya Department of Chemistry - University of Michigan
11:30 AM - 11:50 AM	Ab Initio Multiple Spawning Dynamics of Excited State Proton Transfer in Malonaldehyde Mr. Joshua D. Coe Department of Chemistry - University of Illinois at Urbana-Champaign
11:50 AM - 12:10 PM	Electron-Proton Correlation for Hydrogen Tunneling Systems Dr. Michael Pak Department of Chemistry - Pennsylvania State University

12:10 PM - 1:30 PM

Lunch
Brody Hall

Computational Biochemistry and Biology

Chair: Professor Robert I. Cukier
Department of Chemistry - Michigan State University

Kellogg Center Auditorium

1:30 PM - 2:10 PM	Invited Talk Thermodynamic and Kinetic Simulations of Protein Folding At IBM Research Dr. William Swope IBM Almaden Research Center - IBM Research
2:10 PM - 2:30 PM	Overcoming Major Obstacles to All-Atom Simulations of Protein Dynamics, Folding, and Aggregation Professor Karl F. Freed Department of Chemistry - University of Chicago
2:30 PM - 2:50 PM	The "other half" of the folded state of proteins Mr. Abhishek K. Jha Department of Chemistry - University of Chicago

2:50 PM - 3:10 PM

Afternoon Break
Kellogg Center Lobby

Computational Biochemistry and Biology

Chair: Professor Jan Jensen
Department of Chemistry - University of Iowa

Kellogg Center Auditorium

3:10 PM - 3:30 PM	A Quantum and Molecular Dynamics Simulation of Proton Transfer in Cytochrome c Oxidase Professor Robert I. Cukier Department of Chemistry - Michigan State University
3:30 PM - 3:50 PM	Reduction Potential of Blue Copper Proteins Dr. Hui Li Department of Chemistry - Iowa State University
3:50 PM - 4:10 PM	Theoretical studies of Redox-equilibria in Hydroxylamine Oxidase. Dr. Igor Kurnikov Department of Chemistry - Northwestern University
4:10 PM - 4:30 PM	Modeling Flexibility in Molecular Recognition Dr. Maria Ildiko Zavodszky Department of Biochemistry and Molecular Biology - Michigan State University

4:30 PM

Closing Remarks

Professor Piotr Piecuch
Department of Chemistry - Michigan State University

Kellogg Center Auditorium

Meeting Schedule

Poster Session I Poster Session II

Thursday, June 17, 2004

Friday, June 18, 2004

Theoretical Methods, Algorithms, and Applications of Quantum Chemistry

Chair: Dr. Michael W. SchmidtDepartment of Chemistry - Iowa State University

Kellogg Center Auditorium

Theoretical Methods, Algorithms, and Applications of Quantum Chemistry

Chair: Professor Krishnan RaghavachariDepartment of Chemistry - Indiana University

Kellogg Center Auditorium

Clusters, Surfaces, Macromolecules, and Nanostructures

Chair: Professor Karl F. FreedDepartment of Chemistry - University of Chicago

Kellogg Center Auditorium

Clusters, Surfaces, Macromolecules, and Nanostructures

Chair: Professor Katharine C. HuntDepartment of Chemistry - Michigan State University

Kellogg Center Auditorium

Saturday, June 19, 2004

Molecular Dynamics and Spectroscopy

Chair: Professor Lichang WangDepartment of Chemistry and Biochemistry - Southern Illinois University

Kellogg Center Auditorium

Molecular Dynamics and Spectroscopy

Chair: Professor Daniel B. LawsonDepartment of Natural Sciences - University of Michigan - Dearborn

Kellogg Center Auditorium

Computational Biochemistry and Biology

Chair: Professor Robert I. CukierDepartment of Chemistry - Michigan State University

Kellogg Center Auditorium

Computational Biochemistry and Biology

Chair: Professor Jan JensenDepartment of Chemistry - University of Iowa

Kellogg Center Auditorium

Closing Remarks

Professor Piotr PiecuchDepartment of Chemistry - Michigan State University

Poster Session I
Poster Session II

Chair: Dr. Michael W. Schmidt
Department of Chemistry - Iowa State University

Chair: Professor Krishnan Raghavachari
Department of Chemistry - Indiana University

Chair: Professor Karl F. Freed
Department of Chemistry - University of Chicago

Chair: Professor Katharine C. Hunt
Department of Chemistry - Michigan State University

Chair: Professor Lichang Wang
Department of Chemistry and Biochemistry - Southern Illinois University

Chair: Professor Daniel B. Lawson
Department of Natural Sciences - University of Michigan - Dearborn

Chair: Professor Robert I. Cukier
Department of Chemistry - Michigan State University

Chair: Professor Jan Jensen
Department of Chemistry - University of Iowa

Professor Piotr Piecuch
Department of Chemistry - Michigan State University