Blog Archives

Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory

Multireference Density Matrix Embedding for Spin-Phonon Relaxation

The Python Simulations of Chemistry Framework: 10 years of an Open-Source Quantum Chemistry Project

High-Throughput Multireference Calculations of Magnetic Properties of Lanthanide Complexes

Electrocatalytic Hydrogenation with Nanoparticles Derived from a Cobalt Metal–Organic Framework

Multireference Investigations of Ethylene Hydrogenation Over Bimetallic Catalysts

End-To-End Discovery of MOFs for Ambient CH₄ Adsorption

Dynamic Linker Distortion in Zr-MOF-808 Driven by Adsorbates: A Machine Learning and Enhanced Sampling Study

Resolving the Structures of AlM₂O₄⁺ (M = Fe, Co) through Multireference Methods

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes