The Alegre Group

Mechanistic studies · Cheminformatics


Our research group focuses on computational mechanistic studies, including quantum chemistry and machine learning, in combination with kinetic experimental work. Due to this interdisciplinary approach, group members are not limited to theoretical studies or experimental reactions, but can draw from both fields to identify reaction mechanisms.

Cheminformatics is also part of our research scope, including automated workflows for quantum mechanical protocols, such as the post-processing of calculations, conformer generation, and data analysis. Also, we develop machine learning predictors of molecular properties using structural features and data obtained from quantum mechanical calculations.

Computational Mechanisms

Quantum chemistry and statistical machine
learning to study reaction mechanisms

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Cheminformatics Toolkits

Cheminformatic tools for machine learning and
automation of computational chemistry

Experimental Kinetics

Kinetic experiments employed to complement
theoretical hypotheses and results