W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches acs.org - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from acs.org Daily Mail and Mail on Sunday newspapers.
Single-atom catalysts (SACs) have well-defined active sites, making them of potential interest for organic synthesis1–4. However, the architecture of these mononuclear metal species stabilized on solid supports may not be optimal for catalysing complex molecular transformations owing to restricted spatial environment and electronic quantum states5,6. Here we report a class of heterogeneous geminal-atom catalysts (GACs), which pair single-atom sites in specific coordination and spatial proximity. Regularly separated nitrogen anchoring groups with delocalized π-bonding nature in a polymeric carbon nitride (PCN) host7 permit the coordination of Cu geminal sites with a ground-state separation of about 4 Å at high metal density8. The adaptable coordination of individual Cu sites in GACs enables a cooperative bridge-coupling pathway through dynamic Cu–Cu bonding for diverse C–X (X = C, N, O, S) cross-couplings with a low activation barrier. In si
Multistate Energy Decomposition Analysis of Molecular Excited States acs.org - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from acs.org Daily Mail and Mail on Sunday newspapers.
/PRNewswire/ OpenEye Scientific and Gaussian – both of which are leading computational chemistry software companies – today announced that OpenEye s Orion®.