DFT + U and QTAIM Studies of Elastic, Magnetic, Bonding, and Optoelectronic Behaviors of RbUO3
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-019-05177-7
Abstract: Several experimental works have shown that RbUO3 has antiferromagnetic behavior with G-type ordering. In this work, E = F(V) curves for the different spin magnetic ordering (NM, FM, A-AFM, C-AFM, and G-AFM) were analyzed, from which it… read more here.
Keywords: dft qtaim; elastic magnetic; qtaim; qtaim studies ... See more keywords
Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.920661
Abstract: Graphical Abstract The anandamide is a relevant ligand due to its capacity of interacting with several proteins, including the T-type calcium channels, which play an important role in neuropathic pain and depression disorders. Hence, a… read more here.
Keywords: type calcium; dft qtaim; conceptual dft;