Rubén Laplaza Solanas

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Publications associées (29)

The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations

Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf

The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful means to refine catalyst design strategies. Accurately establishing the selectivity of reactions facilitated by molecular catalysts, ...

ROYAL SOC CHEMISTRY2022

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

cell2mol: encoding chemistry to interpret crystallographic data

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Sergio Vela Llausi, Yuri Cho

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Shubhajit Das, Jacob Terence Blaskovits

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

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

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Simone Gallarati

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

Machine intelligence for chemical reaction space

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf

Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutioni ...

WILEY2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Shubhajit Das

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis. Once constructed, they can be used to estimate and predict the performance of a catalyst from one or more descriptor variables. The relevance and utility of these tools ...

2022

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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