Blog Archives

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

State preparation in quantum algorithms for fragment-based quantum chemistry

Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Linearized Pair-Density Functional Theory

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks

MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States