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Title: Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

Abstract

A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.

Authors:
ORCiD logo [1];  [2];  [1];  [3];  [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Univ. of Minnesota, Minneapolis, MN (United States); Zhengzhou Univ., Zhengzhou (China)
  3. Univ. of Minnesota, Minneapolis, MN (United States); East China Normal Univ., Shanghai (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1386923
Grant/Contract Number:  
SC0012702
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 18; 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; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); materials and chemistry by design; synthesis (novel materials)

Citation Formats

Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, and Truhlar, Donald G.. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals. United States: N. p., 2015. Web. doi:10.1039/C5CP01425E.
Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, & Truhlar, Donald G.. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals. United States. doi:10.1039/C5CP01425E.
Yu, Haoyu S., Zhang, Wenjing, Verma, Pragya, He, Xiao, and Truhlar, Donald G.. Thu . "Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals". United States. doi:10.1039/C5CP01425E. https://www.osti.gov/servlets/purl/1386923.
@article{osti_1386923,
title = {Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals},
author = {Yu, Haoyu S. and Zhang, Wenjing and Verma, Pragya and He, Xiao and Truhlar, Donald G.},
abstractNote = {A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.},
doi = {10.1039/C5CP01425E},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 18,
volume = 17,
place = {United States},
year = {Thu Apr 09 00:00:00 EDT 2015},
month = {Thu Apr 09 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 34 works
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Works referenced in this record:

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