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2014 Mesilla Chemistry Workshop

February 1-4, 2014

"Tribute to Sally Chapman: Studies of the Chemical Dynamics of Energy Transfer and Chemical Reactions"

Organizers:

Bruce Garrett, Pacific Northwest National Laboratory, Richland, WA

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

John Tully, Yale Department of Chemistry, Yale University

Meeting Site:

Sunday Sessions: 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

Schedule:

Saturday, February 1
6:30 pm

Reception - La Posta Restaurant

Sunday, February 2

Session Chair: Bruce Garrett

8:25   Bill Hase

Welcome to the Workshop and Some Details

8:30   Veronica Bierbaum

Gas Phase Ion Chemistry: From Alpha Nucleophiles to Alpha Centauri

9:15   Tad Kleindienst

The Use of Gas- and Aerosol-Phase Molecular Markers to Help Evaluate Chemical Reactions of Relevance in the Troposphere

10:00   Coffee

10:30   Dina Merrer

Halocarbene Additions to Strained C-C Pi Bonds: Mechanistic Surprises

11:15   Hua Guo

Predicting Mode/Bond Selectivity and Energy Disposal in Bimolecular Reactions from the Sudden Perspective

Early afternoon free

2:30   Bill Miller

Semiclassical Approximations for Electronically Non-adiabatic Processes"

3:15   Hans Lischka

Challenges in Quantum Chemistry: the Calculation of Biradical and Polyradical Systems"

4:30   Super Bowl

Monday, February 3

Session Chair: John Tully

8:30   Frances Houle

Stochastic Simulations to Bridge Experiment and Theory of Complex Chemical Processes: Application to Aerosol Ageing

9:15   Barney Ellison

Climate Change and Renewable Energy

10:00   Coffee

10:30   Bill Hase

Energy Transfer and Chemical Reaction in Fragmentation of Peptide Ions

11:15   Jim Muckerman

Theoretical Studies of Chemical Reactions and Catalytic Reaction Mechanisms

Afternoon free

7:00   Amy Mullin

Collission Dynamics of Molecular Gyroscopes in an Optical Centrifuge

7:45   Veronica Vaida

Reactions on Water-Air Enviromental Interfaces

Tuesday, February 4

Session Chair: Bill Hase

8:30   John Tully

Two Mysterious Challenges to Chemical Rate Theory

9:15   Barbara Garrison

Molecular Dynamics Simulations, the Theoretical Partner to Cluster and Dynamic SIMS Experiments

10:00   Coffee

10:30   George Schatz

What do We do with Nonadiabatic Reactions when there are too Many Coupled States?

11:15   Adelia Aquino

Humic Substances (HS) models - Water and Cations Interacting with HS Nanopores

Early afternoon free

4:30   Dana Nachtigallova

The Effect of Dimerization on the Excited State Behavior of Methylated Xanthine Derivatives: A Computational Study

5:15   Bruce Garrett

H + H2: Is there anything New to Learn After 30 Years?

7:00   Banquet