Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Hatim Omar Al-Nadary"'
Publikováno v:
Molecules, Vol 29, Iss 10, p 2168 (2024)
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to c
Externí odkaz:
https://doaj.org/article/cfbaa91fb9f4485e95066550def7a56e
Publikováno v:
Nanomaterials, Vol 14, Iss 1, p 7 (2023)
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-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, whil
Externí odkaz:
https://doaj.org/article/c58ebd0aa9194ea78c8287f325f4d8dd