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Intermediate neglect of differential overlap for spectroscopy
Author(s) -
Voityuk Alexander A.
Publication year - 2013
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1141
Subject(s) - neglect , spectroscopy , electronic structure , differential (mechanical device) , molecule , molecular spectroscopy , chemical physics , computational chemistry , chemistry , electron spectroscopy , computer science , atomic physics , physics , quantum mechanics , thermodynamics , organic chemistry , psychology , psychiatry
Intermediate neglect of differential overlap for spectroscopy is a semiempirical approach, which is widely used to calculate spectroscopic and electron‐transfer properties of various molecular systems including biological molecules, transition metal compounds, and advanced materials. In the review, we consider the computational scheme of the method and its recent applications in chemistry, biophysics, and material science. © 2013 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Semiempirical Electronic Structure Methods