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

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/C5CP01425E· OSTI ID:1386923
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)
+ Show Author Affiliations

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.

Research Organization:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Organization:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Grant/Contract Number:
SC0012702
OSTI ID:
1386923
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 17, 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; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 93 works
Citation information provided by
Web of Science

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Does the gradient-regulated connection improve the description of correlated metal bond properties? journal November 2018
Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions: Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions journal June 2020
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions journal January 2016
Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory journal January 2018
Statistically representative databases for density functional theory via data science journal January 2019
How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters? journal January 2020
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Perspective: Kohn-Sham density functional theory descending a staircase journal October 2016
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules journal July 2017
Performance of new density functionals of nondynamic correlation on chemical properties journal May 2019
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics journal July 2017
Revised M06 density functional for main-group and transition-metal chemistry journal September 2018
M06-SX screened-exchange density functional for chemistry and solid-state physics journal January 2020
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Enhancing the efficiency of density functionals with a novel iso-orbital indicator text January 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalysis (heterogeneous)
materials and chemistry by design
synthesis (novel materials)