Laura Gagliardi

<scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

OpenMolcas: From Source Code to Insight

Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

Using nature’s blueprint to expand catalysis with Earth-abundant metals

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene:  S₀, S₁, and T₁

Cerium Metal–Organic Framework for Photocatalysis

Multiconfiguration Pair-Density Functional Theory

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

Local properties of quantum chemical systems: The LoProp approach