1. PARTNERSHIP IN INTERNATIONAL RESEARCH AND EDUCATION (PIRE) PROGRAM FOR THEORETICAL AND COMPUTATIONAL CHEMISTRY Simulation of Electronic Non-Adiabatic Dynamics for Reactions with Organic Macromolecules, Liquids, and Solids Participating Universities United States Iowa State T. L. Windus Texas Tech W. L. Hase Y. Zhuang Yale J. C. Tully Europe EuropePisa G. Granucci M. Persico Santiago de Compostela E. Martinez-Núñez S. Vásquez Vienna M. Barbatti H. Lischka Program Theme Collaborative research and education to develop and apply algorithms and software for simulating electronic non-adiabatic dynamics for reactions with organic materials; and train graduate, undergraduate, and high school students. Program Components   Graduate Research Fellowships   International Research Experience for US and European Graduate Students   “Junior Summer Abroad” Program for Undergraduates   Mutual Visits by US and European Partners   Annual workshop   Cyberinfrastructure for Disseminating Software and Research Results Highlights of Research and Education Program Algorithm and Software Development   Development of algorithms and computer programs for dynamics simulations.   Direct coupling of dynamics and electronic structure theory computer programs.   Software freely distributed. Direct Dynamics Applications   Reactions of oxygen molecules with hydrocarbon fuels.   Reactions of energetic oxygen atoms with polymer coatings of space craft.   Collisions of projectile ions with organic surfaces in ion implantation and surface-induced dissociation (SID).   Radiation-induced bond breaking in biomolecules such as DNA. International Research Experience for US and Europeon Graduate Students   U.S. Ph.D. students spend at least one semester performing research at an European partner university.   U. S. Ph.D. students spend 8 weeks at one of the European Universities, each summer, as part of the “Junior Summer Abroad” program.   European students study in the U.S.. Annual Workshops   An annual workshop is held at the conclusion of the “Junior Summer Abroad” program at the hosting European University.   Three international leaders in theoretical/computational chemistry will be invited to present a lecture. Cyberinfrastructure for Disseminating Software and Research Results Research results and international collaboration methodologies, including chemical dynamics models, simulation algorithms, software, and source codes, databases, documentations, and publications are made available world-wide to other researchers, educators, and students through the Chemical Dynamics Software and Simulations System website cdssim.chem.ttu.edu and PIRE website pire-euope.chem.ttu.edu. “Junior Summer Abroad” Program for Undergraduates   Novel 8-week coordinated “Junior Summer Abroad” research experience for 5 promising science and engineering undergraduate students.   U.S. and European graduate students and post-doctorals provide leadership and mentoring, as well as guidance in collaborative research projects.   All research projects are directed by the host institution and U.S. faculty who will be in residence.   All students present their accomplishments at a workshop attended by all faculty, student participants, and other members of the international collaboration from both the U.S. and abroad. Participants in the 2008 “Junior Summer Abroad” Workshop 2008 PIRE Undergraduate Participants, Graduate Student Advisors and Vienna Hosts