Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Author = Mahdi Rezaei-Sameti
Number of Articles: 2
The drug delivery appraisal of Cu and Ni decorated B12N12 nanocage for an 8-hydroxyquinoline drug: A DFT and TD-DFT computational study
Volume 5, Issue 3 , September 2022, , Pages 196-210
Abstract
In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the ... Read MoreA DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
Volume 2, Issue 4 , October 2019, , Pages 399-412