Chemical Bonding of Low-Valent Radical Magnesium Species and Computational Design of Low-Valent Radical Calcium Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Frenking, Zhao, and co-workers @InorgChem #magnesium #radical #calcium #CAAC #BDI #DFT #NBO #IGMH #QTAIM

QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexes - Journal of Molecular Modeling Context Environmental contamination by heavy metals is increasing due to population growth and industrial activity, which is having a major impact on the environment. Xanthates, which form stable comp...

My new paper with Prof. Glaucio Braga is out:

#ChemSky #CompChem #QTAIM

link.springer.com/article/10.1...

How Geometric Constraints Control the Hydride Position and Activity in [NiFe]-Hydrogenases and Their Biomimetic Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Niu and Hall @InorgChem #nickel #iron #hydrogenases #hydride #thiolate #CCSD #DFT #NBO #QTAIM

Enhancing the Stability and Catalytic Performance of Gold Subnanoclusters Mediated by Au···H–C Hydrogen Bonding and Au···π Interactions | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Sorroche, Monge, and López-de-Luzuriaga @InorgChem #gold #catalysis #SNCs #DFT #QTAIM #NCI

Uranium(III) and Uranium(IV) meta-Terphenylthiolate Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Goodwin and co-workers @InorgChem #uranium #III #IV #terphenylthiolate #SQUID #DFT #QTAIM #NBO #NLMO

Thinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo84 Anionic Nanocapsule | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Bo and co-workers @InorgChem #molybdenum #Mo84 #POM #DFT #QTAIM #MoV_MoV #nanocapsule

Great discussions with Miguel Gallegos González and Angel Martin Pendas today during QuNB group meeting about local observables #QTAIM, infinite priors and #XAI in chemistry. Details in www.nature.com/articles/s41... #chemsky 🧪