Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Journal Article · Wed Jan 04 00:00:00 EST 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b01102· OSTI ID:1388269

Bao, Junwei Lucas  ^[1]; Odoh, Samuel O.  ^[1]; Gagliardi, Laura  ^[1]; Truhlar, Donald G.  ^[1]

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1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0012702
• OSTI ID: 1388269
• Journal Information: Journal of Chemical Theory and Computation, Vol. 13, Issue 2; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; ISSN 1549-9618
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

catalysis (heterogeneous)
materials and chemistry by design
synthesis (novel materials)