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What's the gap? A possible strategy for advancing theory, and an appeal for experimental structure data to drive that advance

Journal Article · · RSC Advances
DOI:https://doi.org/10.1039/D0RA07496A· OSTI ID:1670489
 [1];  [2]
  1. Department of Chemistry, Drexel University, Philadelphia, USA, Department of Materials Science & Engineering
  2. Department of Chemistry, Drexel University, Philadelphia, USA
+ Show Author Affiliations

Strong correlation between electronic structure and geometry might be capitalized upon to tune the DFT functional.

Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
OSTI ID:
1670489
Alternate ID(s):
OSTI ID: 1670760
Journal Information:
RSC Advances, Journal Name: RSC Advances Journal Issue: 60 Vol. 10; ISSN 2046-2069; ISSN RSCACL
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United Kingdom
Language:
English

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