On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26983
Abstract: Atoms in molecules, noncovalent index, and natural bond orbital methods are commonly invoked to identify the presence of various noncovalent bonds and to measure their strength. However, there are numerous instances in the literature where… read more here.
Keywords: bond; molecules noncovalent; atoms molecules; index natural ... See more keywords
Efficient evaluation of poly-electron populations in natural bond orbital analysis
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DOI: 10.1016/j.cplett.2018.09.013
Abstract: Abstract We show how a simple natural orbital-based modification of Karafiloglou’s poly-electron population analysis (PEPA) [generalizing conventional one-electron natural population analysis (NPA)] allows efficient numerical evaluation of Born probabilities (populations) for an unlimited variety of… read more here.
Keywords: analysis; poly electron; bond orbital; natural bond ... See more keywords
DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes
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DOI: 10.3390/ijms18020239
Abstract: The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz… read more here.
Keywords: bond orbital; thiazole azo; natural bond; hyperpolarizability ... See more keywords