Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04898-8
Abstract: The adsorption and interaction of sulfanilamide (SA) with a pristine magnesium oxide (MgO) nano-cage was scrutinized through density functional theory (DFT) calculations. All geometries were optimized at M06-2X/6-311G(d,p) level, and the single-point energy calculation was… read more here.
Keywords: interaction sulfanilamide; nano cage; mgo nano;
A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109399
Abstract: Abstract The interaction between ammonia gas (NH3) and boron nitride nano-cage (B12N12) have been investigated under the effect of the surrounding media as well as the presence of external electric field using the B3lyp/6-31g(d) level… read more here.
Keywords: external electric; nitride nano; boron nitride; nano cage ... See more keywords
DFT Study to Reduce TCDD by B12N12 Nano-Cage: A Comparison of Calculating Spectroscopic Properties with NMR and NBO
Sign Up to like & getrecommendations! Published in 2018 at "Polycyclic Aromatic Compounds"
DOI: 10.1080/10406638.2016.1238399
Abstract: ABSTRACT According to human studies, one of the most hazardous chlorinated organic compounds is tetrachlorodibenzodioxin (TCDD). These studies have found an association between TCDD and lung cancer, soft-tissue sarcomas, lymphomas, stomach carcinomas, and so on.… read more here.
Keywords: b12n12; study reduce; tcdd; dft study ... See more keywords