Partnership in International Research and Education (PIRE)

Partnership in International Research
and Education (PIRE)
To Train Graduate, Undergraduate, and High School Students

Partnership in International Research and Education, NSF Program


NSF/PIRE Workshop Theoretical and Computational Studies of Electronic Non-Adiabatic Dynamics, Charge Transfer, and Molecule-Surface Collisions July 21-22, 2009 Department of Chemistry and Industrial Chemistry University of Pisa Pisa, Italy

Tuesday, July 21
Session Chair: Hans Lischka, Academy of Sciences of the Czech Republic and University of Vienna.
8:50 Theresa Windus, Iowa State University, Introduction and Overview of Program
9:00 Sara Bonella, University of Rome, Introduction: Breakdown of the Born-Oppenheimer Approximationon
10:00 Petr Slavicek, Prague Institute of Chemical Technology, Introduction: Nuclear Dynamics
11:00 Break
11:30 Irene Burghardt, Ecole Normale Surperieure, Excited State Dynamics
12:00 Lunch

Session Chair: Maurizio Persico, University of Pisa
2:00 Sara Bonella, University of Rome, Path Integrals, Semiclassical Approximation, Linearization
2:45 Kelsey Young, Abilene Christian University, and George Barnes, Texas Tech University, Chemical Reactivity of Protonated Peptides and Chemically Modified F-SAM Surfaces
3:30 Break
4:00 Bernhard Sellner, University of Vienna, Reaction Pathways with COLUMBUS:The MEP Program Package
4:45 Joseph Lynch, West Virginia University, and Aaron West, Iowa State University, O + Ethylene: Study at the MCSCF and MRMP2 Levels
5:30 Hans Lischka, Academy of Sciences of the Czech Republic and University of Vienna, QM/MM Simulation of Solvent Effects on the Photoisomerization of Retina Models
6:15 Session Ends

Wednesday, July 22
Session Chair: Saulo Vásquez, University of Santiago de Compostela
9:00 Petr Slavicek, Prague Institute of Chemical Technology, Spawning, Solvation Effects
9:45 Patrick Spoutz, Eastern Michigan University, and Philip Shushkov, Yale University, Surface Hopping with Ring Polymer Molecular Dynamics
10:30 Break
11:00 Juanjo Nogueira, University of Santiago de Compostela, Simulations of the Collision Dynamics of Gases with Self-Assembled Monolayer (SAM) Surfaces
11:45 Kyoyeon Park, Texas Tech University, Protonated Peptide Surface-Induced Dissociation: Shattering of Gly8-H+ and Studies of Peptide Multimer Fragmentation
12:15 Jessica Swanson, University of Utah, The Wonderful World of Protons
1:00 Lunch

Session Chair: Adelia Aquino, University of Vienna
2:30 Irene Burghardt, Ecole Normale Surperieure, Multiconfigurational Methods & Moving Gaussian Basis Sets
3:15 Greg Medders, University of Tulsa, and Giovanni Granucci, University of Pisa, Potential Energy Surfaces of CH₃Cl: The First Excited Singlet.
4:00 Gloria Spighi, University of Pisa, Surface Hopping Dynamics and Spin-Orbit Coupling
4:30 Break
5:00 Ryan Steele, Yale University, A Riddle from the Ionosphere Reveals how Water Activation is Controlled by the Shape of an H-Bonded Network
5:45 Patricia Hurd, Arizona State University, and Teresa Cusati, University of Pisa, Integration of Trajectories with Discontinuities in the Potential Energy Function
6:30 Workshop Ends and Concluding Remarks

U.S. Mentors: Bill Hase and Yu Zhuang, Texas Tech University; John Tully, Yale University; Theresa Windus, Iowa State University

Additional Program Support: Robert A. Welch Foundation, Office of International Affairs at Texas Tech University
Designer and Web Manager: Sailesh Baidya, Manisha Bajracharya,Yugendra Guvvala, Texas Tech University