Blog Archives

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

Six Months as Editor-in-Chief of JCTC: A Reflection

Photocatalytic Biocidal Coatings Featuring Zr₆Ti₄-Based Metal–Organic Frameworks

Metal-organic framework supported single-site nickel catalysts for butene dimerization