Prediction of energies for reaction intermediates and transition states on catalyst surfaces using graph-based machine learning models
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2020.111266
Abstract: Abstract Computational studies of heterogeneous catalysis processes depend on massive electronic structure calculations to obtain the energies of intermediates and transition states. To speed up this process, several machine-learning-based methods were proposed for the prediction… read more here.
Keywords: machine learning; graph; prediction; intermediates transition ... See more keywords
Model Compounds for Intermediates and Transition States in Sonogashira and Negishi Coupling: d8-d10 Bonds in Large Heterobimetallic Complexes Are Weaker than Computational Chemistry Predicts.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c01641
Abstract: We report an experimental study, with accompanying DFT calculations, on a series of heterobimetallic complexes with Pd(II) and Cu(I), Ag(I), or Au(I). The isolable pincer complexes are models for the intermediates and transition state for… read more here.
Keywords: heterobimetallic complexes; chemistry; sonogashira negishi; negishi coupling ... See more keywords
Reactivity descriptors in acid catalysis: acid strength, proton affinity and host-guest interactions.
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DOI: 10.1039/d0cc02593c
Abstract: Brønsted acids mediate chemical transformations via proton transfer to bound species and interactions between the conjugate anion and bound cationic intermediates and transition states that are also stabilized by van der Waals forces within voids… read more here.
Keywords: energy; charge; reactivity; ability ... See more keywords