Blog Archives

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

Weighted Active Space Protocol for Multireference Machine-Learned Potentials

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies