Atomic Orbital Energy Matching vs Overlap in Actinide-Ligand Dative Bonding.
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.5c04679
Abstract: Prebonding conditions and dative bond formation in actinide(IV)hexachloride complexes with U, Np, and Pu are studied by density functional theory (DFT) calculations, focusing on the interplay of atomic orbital (AO) overlap and AO energy matching… read more here.
Keywords: energy; orbital energy; ligand; energy matching ... See more keywords
Driving range estimation for electric bus based on atomic orbital search and back propagation neural network
Sign Up to like & getrecommendations! Published in 2024 at "IET Intelligent Transport Systems"
DOI: 10.1049/itr2.12592
Abstract: As urbanization and transportation demands continue to increase, electric buses play an important role in sustainable urban development thanks to their advantages of emission reduction, noise and pollution reduction. However, electric buses still face some… read more here.
Keywords: based atomic; orbital search; driving range; atomic orbital ... See more keywords
Robust atomic orbital in the cluster magnet LiMoO2
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.102.081106
Abstract: In this study, we present a rutile-related material, LiMoO2, that becomes a cluster magnet and exhibits a spin singlet formation on a preformed molybdenum dimer upon cooling. Unlike ordinary cluster magnets, the atomic dyz orbital… read more here.
Keywords: robust atomic; cluster; atomic orbital; cluster magnet ... See more keywords
Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals
Sign Up to like & getrecommendations! Published in 2020 at "Molecules"
DOI: 10.3390/molecules25143113
Abstract: The combination of atomic orbitals to form hybrid orbitals of special symmetries can be related to the individual orbital polynomials. Using this approach, 8-orbital cubic hybridization can be shown to be sp3d3f requiring an f… read more here.
Keywords: hybridization coordination; atomic orbital; orbital hybridization; systematics ... See more keywords