Blog Archives

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

Sample-Based Quantum Diagonalization as Fragment Solver for the Localized Active Space Self-Consistent Field Method

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

Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals

MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory

Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory