Blog Archives

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N₂ Activation

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

CO₂ Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping

Ab Initio Derived Force Fields for Predicting CO₂ Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study