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
Insights into the all-metal [Sb 3 Au 3 Sb 3 ] 3− sandwich complex from a QTAIM and stress tensor analysis
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.07.050
Abstract: Abstract A QTAIM investigation of the [Sb 3 Au 3 Sb 3 ] 3− sandwich complex is consistent with a previous investigation and reveals all of the bond critical points ( BCP s) to be… read more here.
Keywords: bcp; stress tensor; sandwich complex; tensor analysis ... See more keywords
Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127677
Abstract: Abstract The density functional theory calculations and spectroscopic characterization (FTIR, FT- Raman, 1H, 13C NMR and ultraviolet–visible) of the herbicide compound Triclopyr (TCP) on monomeric and dimeric model is carried out. Its computational results are… read more here.
Keywords: herbicide; docking studies; analysis; solvent effect ... See more keywords
The Cis-Effect Explained Using Next-Generation QTAIM
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27186099
Abstract: We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception… read more here.
Keywords: generation qtaim; cis effect; next generation; qtaim ... See more keywords