High Performance Computational Chemistry
EMSL Project ID
1840
Abstract
Free energy perturbation method development.
Project Details
Project type
Capability Research
Start Date
2000-02-01
End Date
2001-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Design and operating characteristics of a transient kinetic analysis catalysis reactor system employing in situ transmission
Fourier transform infrared
Wingen LM, AC Moskun, SN Johnson, JL Thomas, M Roeselova, DJ Tobias, MT Kleinman, and BJ Finlayson-Pitts. 2008. "Enhanced surface photochemistry in chloride–nitrate ion mixtures." Physical Chemistry Chemical Physics. PCCP 10:5668–5677. doi:10.1039/b806613b
Yang Y, C Mims, RS Disselkamp, D Mei, JH Kwak, J Szanyi, CHF Peden, and CT Campbell. 2008. "Isotope effects in methanol synthesis and the reactivity of copper formates on a Cu/SiO2 catalyst." Catalysis Letters 125(3-4):201-208. doi:10.1007/s10562-008-9592-4