Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …
ALP Silva, ACA Silva, JJGV Júnior - Computational and Theoretical …, 2022 - Elsevier
Putrescine (Put) adsorption on pure B 12 N 12 and Cu-decorated (Cu–B 12 N 12) nanocages was evaluated using density functional theory (DFT) calculations. Adsorption of …
Abstract DFT and TD-DFT calculations are employed to examine the adsorption of halogen atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …
In this study, the capability of pristine and Al-doped BN nanocages (B12N12 and AlB11N12) as sensor and adsorbent for the detection and removal of cefalexin antibiotic as an …
W Wang, RP Ren, YK Lv - Arabian Journal of Chemistry, 2024 - Elsevier
Abstract The Sc@ P 10 C 12 M 2 catalysts were first constructed and utilized for methanol conversion reaction. In this work, DFT-D3 calculations were employed to investigate the …
ALP Silva, JJG Varela Júnior - Journal of Inorganic and Organometallic …, 2024 - Springer
The development of sensors for hazardous gases based on metal-modified B12N12 nanocages has attracted the attention of researchers. In this theoretical study, the …
Abstract DFT calculations at B3LYP/6–31 g (d, p) with the D3 version of Grimme's dispersion are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …
DFT and TD-DFT studies of B3LYP/6–31 g (d, p) with the D2 version of Grimme's dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …