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In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...
2023
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Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...
2023
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The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...
2023
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Azoheteroarenes are the most recent derivatives targeted to further improve the properties of azo‐based photoswitches. Their light‐induced mechanism for trans‐cis isomerization is assumed to be very similar to that of the parent azobenzene. As such, they i ...
2020
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The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...
