Article-Journal

Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

Origins of the Reactivity in 1,3‐Dipolar Cycloadditions of Acyl Isocyanide Ylides

Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

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