Khedkar, A.; Roemelt, M. Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. Journal of Chemical Theory and Computation2019, 15, 3522–3536.
Iffland, L.; Khedkar, A.; Petuker, A.; Lieb, M.; Wittkamp, F.; van Gastel, M.; Roemelt, M.; Apfel, U.-P. Solvent-Controlled CO2 Reduction by a Triphos–Iron Hydride Complex. Organometallics2019, 38, 289–299.
Shalini Yadav, a postdoctoral researcher at the Max-Planck-Institut für Kohlenforschung, has received the Alexander von Humboldt Fellowship to advance her computational chemistry research on enzymes.