Structure, stability and bonding of the leapfrog B240, ±1, ±2. - Jules Tshishimbi Muya; Bienfait Kabuyaya Isamura; Issofa Patouossa; Minh Tho Nguyen; Arnout Ceulemans (J. Comput. Chem., 2021)

AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysis. - Bienfait Kabuyaya Isamura; Kevin A. Lobb (J. Cheminformatics, 2022)

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. - Miguel Gallegos; Bienfait Kabuyaya Isamura; Paul L. A. Popelier; Ángel Martín Pendás (J. Chem. Inf. Model., 2024)