Molecular reconstruction of naphtha steam cracking feedstocks based on commercial indices. - Kevin M. Van Geem; Damien Hudebine; Marie Françoise Reyniers; François Wahl; Jan J. Verstraete; Guy B. Marin (Comput. Chem. Eng., 2007)

Coupled simulation of an industrial naphtha cracking furnace equipped with long-flame and radiation burners. - Guihua Hu; Honggang Wang; Feng Qian; Kevin M. Van Geem; Carl M. Schietekat; Guy B. Marin (Comput. Chem. Eng., 2012)

GPU based simulation of reactive mixtures with detailed chemistry in combination with tabulation and an analytical Jacobian. - Thomas Dijkmans; Carl M. Schietekat; Kevin M. Van Geem; Guy B. Marin (Comput. Chem. Eng., 2014)

Symmetry calculation for molecules and transition states. - Nick M. Vandewiele; Ruben Van de Vijver; Kevin M. Van Geem; Marie Françoise Reyniers; Guy B. Marin (J. Comput. Chem., 2015)

Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics. - Pieter P. Plehiers; Guy B. Marin; Christian V. Stevens; Kevin M. Van Geem (J. Cheminformatics, 2018)

Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices. - Maarten R. Dobbelaere; István Lengyel; Christian V. Stevens; Kevin M. Van Geem (J. Cheminformatics, 2024)

Geometric deep learning for molecular property predictions with chemical accuracy across chemical space. - Maarten R. Dobbelaere; István Lengyel; Christian V. Stevens; Kevin M. Van Geem (J. Cheminformatics, 2024)