CRIF: Purchase of a Resource for Computational Chemistry

Washington University, Saint Louis MO

Investigators

Abstract

With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the Department of Chemistry at Washington University will acquire a cluster of dual-processor computer servers; a file server; workstations for interactive use; and a comprehensive suite of software to be installed both on the requested hardware plus on machines at the Washington University Center for Scientific Parallel Computing. This equipment will enhance research in a number of areas including a) parallel implementation of Bayesian probability theory applied to NMR data analysis; b) multi-scale modeling of sol-gel materials; c) chemical-shift computations in solid-state NMR; d) computational studies to support experiments on isostructural doping of molecular semiconductors; e) computational studies of molecular electronic circuit components and in support of surface chemical analyses; and f) molecular modeling of polymer chain structure and dynamics in the bulk and within domains of shell crosslinked nanoparticles, also in support of experimental studies. This equipment will enhance undergraduate and graduate education in the Chemistry Department through instruction in the theory and practice of modern computational chemistry. Access to a state-of-the-art computational facility with a complete range of chemistry software will encourage graduate and undergraduate researchers to develop expertise with modern computational methods, which will both enhance their mastery of chemical concepts and contribute synergistically to their experimental research programs. Two of the major users will develop cluster-optimized parallel versions of software of great utility in the analysis of NMR data. These codes will be broadly disseminated and could make major impacts, given the economy of modern cluster hardware. Lastly, the investigators' experiences configuring the system and all workshop and tutorial materials will be posted on the web; this will assist chemists at other sites in the acquisition and use of similar facilities.