Blog Archives

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

Ultrafast Excited-State Proton Transfer Dynamics Using Linearized Pair-Density Functional Theory

Mg²⁺ Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism

Unraveling Water Sorption in Single-Crystal MOFs: Insights from Spectroscopy and Modeling on the Role of Structure, Composition, and Guest Molecules

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems

Direct CO₂ Reduction to CO with an Fe₄S₄-Based Coordination Polymer