Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n -Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

Journal Article · Thu Dec 06 00:00:00 EST 2012 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp308460y· OSTI ID:1381793

Alecu, I. M. ^[1]; Zheng, Jingjing ^[1]; Papajak, Ewa ^[1]; Yu, Tao ^[1]; Truhlar, Donald G. ^[1]

---

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0001198
• OSTI ID: 1381793
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 116, Issue 50; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

biofuels (including algae and biomass)
hydrogen and fuel cells
combustion
carbon capture