Rubén Laplaza Solanas

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Exploiting crystallographic data repositories for large-scale quantum chemical computations requires the rapid and accurate extraction of the molecular structure, charge and spin from the crystallographic information file. Here, we develop a general approa ...

Volcano plots, stemming from the Sabatier principle, visualize descriptor-performance relationships, allowing rational catalyst design. Manually drawn volcanoes originating from experimental studies are potentially prone to human bias as no guidelines or m ...

Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, am ...

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 ...

In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molas ...

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 ...

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 ...

Chiral cyclopentadienyl (CpX) metal complexes are frequently used in asymmetric catalysis by virtue of their high reactivity and selectivity. Planar-chiral-only rhodium and iridium cyclopentadienyl complexes are particularly promising due to unrestricted c ...

We would like to take this opportunity to thank all of Digital Discovery's reviewers for helping to preserve quality and integrity in chemical science literature. We would also like to highlight the Outstanding Reviewers for Digital Discovery in 2024. ...

Rubén Laplaza Solanas

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Automated prediction of ground state spin for transition metal complexes

SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'

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

Toward in silico Catalyst Optimization

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

Genetic Optimization of Homogeneous Catalysts

Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C-H Functionalizations

Outstanding Reviewers for digital Discovery in 2024