Javier E. Alfonso Ramos
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    • Abiotic ribonucleoside formation in aqueous microdroplets: mechanistic exploration, acidity, and electric field effects
    • Construction of Training Datasets for Chemical Reactivity Prediction Through Computational Means
    • CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
    • Improving the reliability of, and confidence in, DFT functional benchmarking through active learning
    • Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications
    • Alternative CNDOL Fockians for Fast and Accurate Description of Molecular Exciton Properties
    • Repurposing Quantum Chemical Descriptor Datasets for On-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions
    • Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery
    • Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides
    • Merging Dual Photoredox/Cobalt Catalysis and Boronic Acid (Derivatives) Activation for the Minisci Reaction
    • Identification of Novel Thiadiazin Derivatives as Potentially Selective Inhibitors towards Trypanothione Reductase from Trypanosoma Cruzi by Molecular Docking Using the Numerical Index Poses Ratio Pr and the Binding Mode Analysis
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CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation

Jan 1, 2025·
Javier E. Alfonso-Ramos
,
Carlo Adamo
,
Eric Bremond
,
Thijs Stuyver
· 0 min read
Cite DOI
Type
Manuscript
Publication
ChemRxiv
Last updated on Jan 1, 2025
← Construction of Training Datasets for Chemical Reactivity Prediction Through Computational Means Jan 1, 2025
Improving the reliability of, and confidence in, DFT functional benchmarking through active learning Jan 1, 2025 →

© 2025 Javier E. Alfonso-Ramos. This work is licensed under CC BY NC ND 4.0

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