Blog Archives

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies

Introducing Metal–Sulfur Active Sites in Metal–Organic Frameworks Via Post-Synthetic Modification for Hydrogenation Catalysis

Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

Localized Active Space State Interaction Singles

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications

Cross-Aldol Condensation on Missing Linker Sites of Metal–Organic Framework UiO-66

Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

Density Matrix Embedding Pair-Density Functional Theory for Molecules