ARTICLE
|
doi:10.20944/preprints202402.0251.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
B3LYP hybrid functional; solvent effect; geometry optimization; electron structure; spin density; electron transitions
Online: 5 February 2024 (13:30:03 CET)
ARTICLE
|
doi:10.20944/preprints202111.0430.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Ab initio DFT/B3LYP/6-311G/Auto calculation; hydrazine; Hirshfeld surface; hydrogen interactions; single-crystal X-ray study
Online: 23 November 2021 (15:03:30 CET)
ARTICLE
|
doi:10.20944/preprints201801.0260.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Acylhydrazone; Pyrazole; X-ray crystallography; DFT/B3LYP; Catecholase activity
Online: 28 January 2018 (12:44:49 CET)