Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning
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DOI: 10.1016/j.chempr.2020.07.008
Abstract: Summary Computational chemistry has emerged as a powerful tool to gain insight on the molecular details of complex catalytic mechanisms—to uncover novel catalysis concepts or assist in the rational design of catalytic reactivities. Here, we… read more here.
Keywords: chemistry; catalysis quantum; homogeneous catalysis; study homogeneous ... See more keywords