Theoretical Studies of Group IVA and Group IVB Chemistry
Final rept. 1 Oct 2008-30 Sep 2011
IOWA STATE UNIV AMES DEPT OF CHEMISTRY
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Great progress was made in both theorycode development and in a variety of applications that are important to the Air Force. The theorycode developments include advances in ab initio quantum chemistry and dynamics, in the development of the effective fragment potential method for the study of the complete range of intermolecular interactions, in spectroscopy in both the gas and condensed phases, and in the development of novel computational approaches. The latter include massively parallel algorithms and the introduction of many of the most time-consuming electronic structure methods for graphical processor hardware. More than 30 publications have resulted from this work.
- Physical Chemistry