Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings
Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study