C&EN1mon
Inverse Design of 2D Altermagnetic Metal–Organic Framework Monolayers from Hückel Theory of Nonbonding Molecular Orbitals
Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China School of Chemistry and Materials Science, University ...
C&EN2mon
Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions
The extraction was shown to be unique provided that the active space consists of 5/7 metal d/f-based molecular orbitals (MOs). Subsequent improvements have involved incorporating dynamical correlation ...