Open AccessDevelopment, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution
Author(s) -
Vincenzo Barone,
Ivan Carnimeo,
Giordano Mancini,
Marco Pagliai
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c01110
Subject(s) - computation , intermolecular force , tautomer , hydrogen bond , aqueous solution , molecular dynamics , statistical physics , charge (physics) , chemistry , chemical physics , boundary value problem , computational chemistry , spectroscopy , molecule , absorption spectroscopy , computer science , physics , algorithm , quantum mechanics , medicinal chemistry , organic chemistry
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