Laura Gagliardi

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

Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson et al. · Journal of Computational Chemistry · 2015 · 1.5K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Thomas M. McDonald, Jarad A. Mason, Xueqian Kong et al. · Nature · 2015 · 1.3K citations · Full text

Natural Sciences, Chemistry, Materials Science +11

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Nikita Hanikel, Xiaokun Pei, Saumil Chheda et al. · Science · 2021 · 667 citations

Natural Sciences, Materials Engineering, Materials Science +16

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

Per‐Åke Malmqvist, Kristine Pierloot, Abdul Rehaman Moughal Shahi et al. · The Journal of Chemical Physics · 2008 · 536 citations · Full text

Natural Sciences, Chemistry, Physics +17