Simone Gallarati

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How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat

Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimen ...

ROYAL SOC CHEMISTRY2021

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Simone Gallarati

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How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Mechanistic insight into organic and industrial transformations: general discussion

Computational and theoretical approaches for mechanistic understanding: general discussion

Physical methods for mechanistic understanding: general discussion

Computational and theoretical approaches for mechanistic understanding: general discussion

Physical methods for mechanistic understanding: general discussion

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Mechanistic insight into organic and industrial transformations: general discussion