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2013 Mesilla Chemistry Workshop

February 9-12, 2013

"Dynamics for Chemical Reaction Pathways. Role of Non-Statistical Effects"

Organizers:

Joel Bowman, Samuel Candler Dobbs Professor of Theoretical Chemistry, Emory University

Bill Hase, Department of Chemistry and Biochemistry, Texas Tech University

Arthur G. Suits, Department of Chemistry, Wayne State University

Meeting Site:

Sunday Morning: Conference Room at the Comfort Inn and Suites  

Remaining Sessions: Double Eagle on the Mesilla Plaza  

Website:

hase-group.ttu.edu/mesilla/ 

Support:

New Mexico State University

Texas Tech University

The Robert Welch Foundation

Stem Chemicals

ACS Division of Inorganic Chemistry

Columbia Microanalytical

ACS Rio Grande Valley Local Section

Schedule:

Saturday (Feb. 9)
6:30pm

Reception - La Posta Restaurant

 

Sunday Morning

Roaming Dynamics

8:30 Joel Bowman/Bina Fu

Roaming in NO3: Quasiclassical Trajectory Calculations on Global D0 and D1 Potential Energy Surfaces Meet Experiment

9:00 Scott Kable

Roaming, Double Roaming, and Triple Fragmentation in Formaldehyde and Acetaldehyde

9:30 Hua-Gen Yu

A Dynamics Study of Molecular Ion Reactions

10:00 

Coffee

10:30 Arthur Suits

11:00 Meredith Jordan

11:30 Steve Klippenstein

Separability of Tight and Roaming Pathways to Molecular Decomposition

 

Afternoon Free 

 

Sunday Evening

7:00 Keiji Morokuma

Automatic Search of Potential Surfaces for Saddles and Intersections

7:30 Simon North

The Stereodynamics of Roaming Reactions

8:00 Paul Houston

 

Monday Morning

Organic, Bioorganic, and Biochemical Dynamics

8:30 Dan Singleton

Experimental Effects and Dynamics of Entropic Intermediates in Cycloadditions

9:00 Ken Houk

Dynamics of Diels-Alder Cycloadditions

9:30 Chuck Doubleday

Tunneling and Classical Dynamics in Enediyne Cyclizations

10:00 

Coffee

10:30 Steven Schwartz

Protein Dynamics and Enzyme Function: The Issue is Timescale

11:00 Vern Schramm

Protein Dynamic Contributions to Enzyme Function at msec to fsec Timescales

11:30 Dean Tantillo

Dynamics of Terpene-Forming Carbocation Rearrangements

 

Afternoon free 

 

Monday Evening

7pm Jiali Gao

Connecting Protein Dynamics with Enzyme Function

7:30 Anna Krylov

8:00 Michel Dupuis

Dynamics in Non-IRC Reactions and in Complex Systems: Free Energy Characterization

 

Tuesday Morning

Classical, Quantum, and Experimental Dynamics

8:30 Javier Aoiz

9:00 Hanna Reisler

Conical Intersections in the Photoinitiated Decomposition of the Hydroxymethyl Radical

9:30 Hua Guo

Applicability of Polanyi's Rules for Polyatomic Reactions

10:00 

Coffee

10:30 Laurie Butler/Ben McKown

Probing the Dynamics of Radical Intermediates in Chemical Reactions: Connecting Experiment and Theory

11:00 Luis Banares

Strong Field Control of Photodissociation Dynamics

11:30 Curt Wittig

The Roaming Electron

 

Early afternoon free 

 

Tuesday Evening

5pm Roland Wester

Reaction Mechanisms in Ion-Molecule Substitution Reactions by Crossed-beam Ion Imaging

5:30 David Osborn

6:00 Bill Hase

7:00 

Banquet