Purchase of a Computer Cluster for Computational Molecular and Materials Chemistry

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With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the School of Chemistry and Biochemistry at the Georgia Institute of Technology will purchase a computer cluster for computational molecular and materials chemistry. The research projects relate to:(i) new methods for chemical accuracy description of molecular structure; (ii) potential energy surfaces for bonded and nonbonded interactions; (iii) the role of nonequilibrium dynamics in materials science and chemical biology; (iv) the theoretical design of novel organic materials for electronics and photonics;(v) the cation-induced inhibition of excited-state intramolecular proton transfer to aid in the development of ratiometric cation sensors for multi-photon microscopy; and (vi) tunable photonic crystals based on conjugated materials and the effects of intermolecular interactions on two-photon absorption of conjugated molecules. In addition, faculty from a number of undergraduate institutions will have access to these resources. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in materials chemistry.