Blog Archives

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

Electron transitions in a Ce(III)-catecholate metal–organic framework

Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation

Discovery of spontaneous de-interpenetration through charged point-point repulsions

Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts

Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation