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Quantum theory of the structure and bonding in proteins: Part 5. Further studies on the C10 hydrogen bond of the tripeptide

✍ Scribed by David Peters; Jane Peters

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
846 KB
Volume
68
Category
Article
ISSN
0022-2860

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Time-dependent density functional theory
Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex
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## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo