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Formulation and Implementation of AO Based Methods which Include High Correlation


EMSL Project ID
1859

Project Details

Project type
Exploratory Research
Start Date
1995-10-01
End Date
2001-09-30
Status
Closed

Team

Principal Investigator

Jack Simons
Institution
University of Utah

Related Publications

Bylaska EJ, KL Tsemekhman, SB Baden, JH Weare, and H Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32(1):54-69.
Citation: Marshall MJ, Beliaev AS, Dohnalkova AC, Kennedy DW, Shi L, et al. (2006) c-Type cytochrome-dependent formation of U(IV) nanoparticles by Shewanella oneidensis. PLoS Biol 4(8): e268. DOI: 10.1371/journal.pbio.0040268
Fraga CG, BH Clowers, RJ Moore, and EM Zink. 2010. "Signature-Discovery Approach for Sample Matching of a Nerve-Agent Precursor using Liquid Chromatography–Mass Spectrometry, XCMS, and Chemometrics." Analytical Chemistry 82(10):4165-4173.
Gdanitz RJ, WR Cardoen, TL Windus, and J Simons. 2003. "Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase." Journal of Physical Chemistry A 108:515-518.
Marshall MJ, A Dohnalkova, DW Kennedy, AE Plymale, SH Thomas, FE Loffler, R Sanford, JM Zachara, JK Fredrickson, and AS Beliaev. 2009. "Electron donor-dependent radionuclide reduction and nanoparticle formation by Anaeromyxobacter dehalogenans strain 2CP-C." Environmental Microbiology 11(2):534-543.
Marshall MJ, Dohnalkova AC, Kennedy DW, Plymale AE, Thomas SH, Löffler FE, Sanford RA, Zachara JM, Fredrickson JK, Beliaev AS. 2009. Electron donor-dependent radionuclide reduction and nanoparticle formation by Anaeromyxobacter dehalogenans strain 2CP-C. Environ Microbiol doi:10.1111/j.1462-2920.2008.01795.x
Matthew J. Marshall, Andrew E. Plymale, David W. Kennedy, Liang Shi, Zheming Wang, Samantha B. Reed, Alice C. Dohnalkova, Cody J. Simonson, Chongxuan Liu, Daad A. Saffarini, Margaret F. Romine, John M. Zachara, Alexander S. Beliaev, James K. Fredrickson Hydrogenase- and outer membrane c-type cytochrome-facilitated reduction of technetium(VII) by Shewanella oneidensis MR-1 Environmental Microbiology (OnlineEarly Articles). doi:10.1111/j.1462-2920.2007.01438.x