PARTNERSHIP IN INTERNATIONAL RESEARCH AND EDUCATION (PIRE) PROGRAM FOR THEORETICAL AND COMPUTATIONAL CHEMISTRY

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 Program Theme Highlights of Research and Education Program United States Iowa State T. L. Windus Texas Tech W. L. Hase Y. Zhuang Yale J. C. Tully Europe Pisa G. Granucci M. Persico Santiago de Compostela E. Martinez-Núñez S. Vásquez Vienna M. Barbatti H. Lischka 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. • Annual Workshops • An annual workshop will be held alternately at the U.S .and European Universities. • Three international leaders in theoretical/computational chemistry will be invited to present a lecture. • Workshops will be broadcast on the web in real time. • 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 will be made available world-wide to other researchers, educators, and students through the Chemical Dynamics Software and Simulations System website cdssim.chem.ttu.edu. • “Junior Summer Abroad” Program for Undergraduates • Novel “Junior Summer Abroad” experience for promising science and engineering students. • An 8-week coordinated summer research experience at the site of one of our international partners, for 5 undergraduates each summer, as well as three graduate students. • The graduate students will provide leadership and mentoring, as well as guidance in collaborative research projects. • All research projects will be directed by of the host institution and U.S. faculty who will be in residence for the 8-week program. • At the end of the program, all students will present their accomplishments in a symposium attended by all faculty and student participants, other members of the international collaboration from both the U.S. and abroad, and other interested attendees. • 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 will spend at least one semester performing research at an European partner university. • U. S. Ph.D. students will attend a 4 week long annual European summer school on “Theoretical Chemistry and Computational Modeling”. • European students will study in the U.S.. 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 • Web-based Seminars and Annual Workshop • Cyberinfrastructure for Disseminating Software and Research Results