The goal of carbon dioxide (CO2) hydrogenation is to turn pollution into fuel. This process transforms CO2, one of the main ...

Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d ...

Edited by Alexis T. Bell, University of California, Berkeley, CA, and approved August 17, 2018 (received for review February 6, 2018) ...