Publications by Simone Gallarati

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Simone Gallarati, Rubén Laplaza Solanas

A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditio ...

Royal Soc Chemistry2024

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials

Anne-Clémence Corminboeuf, Matthew Wodrich, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Simone Gallarati, Frédéric Célerse

Structurally and conformationally diverse databases are needed to train accurate neural networks or kernel-based potentials capable of exploring the complex free energy landscape of flexible functional organic molecules. Curating such databases for species ...

Amer Chemical Soc2024

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Simone Gallarati, Rubén Laplaza Solanas, Alexandre Alain Schöpfer

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

Enriching the Computational Toolbox for Organocatalysis

Simone Gallarati

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Puck Elisabeth van Gerwen, Sergio Vela Llausi, Simone Gallarati, Rubén Laplaza Solanas

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Genetic Optimization of Homogeneous Catalysts

Anne-Clémence Corminboeuf, Simone Gallarati, Rubén Laplaza Solanas

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and d ...

2022

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Anne-Clémence Corminboeuf, Simone Gallarati, Rubén Laplaza Solanas

Bifunctional hydrogen-bond donors/amines are commonly encountered organocatalysts in asymmetric synthesis. Existing computational tools do not take full advantage of their modularity to suggest tailored designs because they generally rely on evaluating the ...

2022

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Anne-Clémence Corminboeuf, Matthew Wodrich, Nicolai Cramer, Miyeon Chang, Simone Gallarati

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

2022

Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement

Anne-Clémence Corminboeuf, Qian Wang, Jieping Zhu, Hua Wu, Simone Gallarati, Guoqiang Yang

Directly editing an all-carbon quaternary carbon itself of nonstrained acyclic molecules remains underexploited despite the recent advances in the fields of both C–H and C–C bond activation. Herein, we report a palladium-catalyzed migrative carbofluorinati ...

ACS2022

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

Anne-Clémence Corminboeuf, Qian Wang, Jieping Zhu, Simone Gallarati, Takuji Fujii

Benzocyclobutenes (BCBs) are highly valuable compounds in organic synthesis, medicinal chemistry, and materials science. However, catalytic modular synthesis of functionalized BCBs from easily accessible starting materials remains limited. We report herein ...

2022

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

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

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

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

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

Simone Gallarati

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A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Enriching the Computational Toolbox for Organocatalysis

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Genetic Optimization of Homogeneous Catalysts

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

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