Blog Archives

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks

Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis

Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface