Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

• Published in: Chemical science (Cambridge) Vol. 11; no. 18; pp. 4584 - 461
• Main Authors: Friederich, Pascal, dos Passos Gomes, Gabriel, De Bin, Riccardo, Aspuru-Guzik, Alán, Balcells, David
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 14.05.2020
• Subjects: Chemistry

Homogeneous catalysis using transition metal complexes is ubiquitously used for organic synthesis, as well as technologically relevant in applications such as water splitting and CO 2 reduction. The key steps underlying homogeneous catalysis require a specific combination of electronic and steric ef...