Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …

CONSPECTUS Porphyrins and the related chlorins and corrins contain a cyclic tetrapyrrole
with the ability to coordinate an active metal center and to perform a variety of functions …

A methodological survey of density functional theory (DFT) methods for the prediction of UV–
visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported. Four methods …

The electronic sensitivity and reactivity of a B 36 borophene are scrutinized toward the
metronidazole (ML) drug using density functional theory calculations. The drug is mainly …

Non-covalent interactions have been proved to be dominated in the process of
demulsification. Herein, a hierarchical-three-level method of combined density functional …

Planar hexacoordination (ph) is only rarely reported in the literature. So far, only a few
neutral and cationic molecules possessing phE (E= C, Si, B, Al, Ga) in the most stable …

Recently, C 70 and its derivatives, as a representative nanomaterial, have attracted much
attention in the field of drug delivery because of their special electronic and geometric …

Anaerobic bacteria transform aromatic halides through reductive dehalogenation. This
dehalorespiration is catalyzed by the supernucleophilic coenzyme vitamin B12, cob (I) …

Discerning the factors that control the reactivity of high-valent metal–oxo species is critical to
both an understanding of metalloenzyme reactivity and related transition metal catalysts …

Abstract Density Functional Theory (DFT) and time-dependent Density Functional Theory
(TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules. Range …