Blog Archives

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

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons