Blog Archives

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

Localized Sample-Based Quantum Diagonalization for Strongly Correlated Chemistry

Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH₂ and Implications on CO₂ Capture

Linearized Pair-Density Functional Theory with Spin–Orbit Coupling

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits