Personne
Rubén Laplaza Solanas
Publications associées (11)
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation
Shubhajit Das, Rubén Laplaza Solanas, Jacob Terence Blaskovits
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...
Amer Chemical Soc2024Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas
Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...
Amer Chemical Soc2024Genetic Algorithms for the Discovery of Homogeneous Catalysts
Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alexandre Alain Schöpfer, Simone Gallarati
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 ...
2023Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design
Rubén Laplaza Solanas, Sergio Vela Llausi, Jacob Terence Blaskovits
The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...
Weinheim2023Assessing the persistence of chalcogen bonds in solution with neural network potentials
Rubén Laplaza Solanas, 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 ...
2022Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations
Rubén Laplaza Solanas, 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 CHEMISTRY2022cell2mol: encoding chemistry to interpret crystallographic data
Rubén Laplaza Solanas, Yuri Cho, Sergio Vela Llausi
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 PORTFOLIO2022Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
Shubhajit Das, Rubén Laplaza Solanas, 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 ...
2022Genetic Optimization of Homogeneous Catalysts
Rubén Laplaza Solanas, Simone Gallarati
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 ...
2022Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity
Rubén Laplaza Solanas, 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 ...
ROYAL SOC CHEMISTRY2022