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Over ons Praktische zaken Waar vindt u ons R. (Robert) Pollice, Dr

Research interests

Current technological advances in computing and robotics are revolutionizing almost everything around us, from industrial manufacturing to the entertainment industry. The Pollice group seeks to implement these technological advances in the realm of organic chemistry to tackle a problem that has fascinated chemists for more than two centuries, the design of new catalysts. Our group will combine automated experimentation with computational screening and machine learning to accelerate the development of catalytic organic reactions. To achieve that, we welcome scientists from various fields to build an interdisciplinary team.

Just like a researcher documents the outcome of previous experiments and uses this information to plan subsequent ones, some of the most efficient optimization algorithms rely on continuous feedback loops using the data collected most efficiently. Hence, we interface computer algorithms tasked with finding the best catalyst for a chemical reaction with chemistry labs. Using the data that we will collect during closed-loop catalyst optimization, our group will integrate, refine, and benchmark molecular design algorithms and use them to create new molecular catalysts.

 

Publicaties

A guidebook for sustainability in laboratories

Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes

Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network

Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules

Delocalized, asynchronous, closed-loop discovery of organic laser emitters

Predicting hydroformylation regioselectivity from literature data via machine learning

Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry

Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method

Unveiling the TADF Emitters with Apparent Negative Singlet-Triplet Gaps: Implications for Exciton Harvesting and OLED Performance

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