• developing automated methods for predicting new chemical reactions and their mechanisms (e.g., for explosives such as RDX)
• predicting mass spectrometry (e.g., for proteomics)
• quantifying the uncertainties associated with quantum chemical predictions
• determining accurate energetics for radicals, ions, and stable molecules
• predicting cross-sections for electron-impact ionization of molecules
• solvation effects in vibrational spectroscopy

Computing resources in the Computational Chemistry Group are a 24-cpu IBM P630 (Power 4), a 32-cpu SGI Altix 350 (1.3 GHz Itanium II), a 66-cpu Apple XServeG5 cluster (2.0 GHz PowerPC), an eight-cpu SGI Origin 350, seven dual-cpu IBM Power 3 workstations, a dual-cpu SGI Octane-2, and a PQS Linux cluster (8x2 cpu). We also have access to NIH's Helix computing resources, including a 2500-processor Beowulf cluster. Currently installed ab initio packages include Gaussian03, GAMESS, MOLPRO, NWChem, ACES II, Jaguar, DMol3, CRYSTAL03, SIESTA, and CP2K.

Every year, NIST will fund up to sixty new appointments under the National Research Council Research Associateship Program. Appointments are for two years at an attractive salary, plus fringe benefits that include moving expenses, a professional travel allowance, and cost-shared health insurance.

As part of the application, the candidate must select a research project and submit a short research proposal. Candidates should contact me (karl.irikura -at- nist.gov) to discuss their proposed projects. I can also be reached at (301) 975-2510, fax 301-869-4020, and by mail (Dr. Karl K. Irikura, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8380, Gaithersburg, MD 20899-8380).

Two competitions are held annually. The application deadlines are Feb. 1 and Aug. 1. More details are available on the group postdoc page.