Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites. - Frederik J. Tielens; Wilfried Langenaeker; Ahmet R. Ocakoglu; Paul Geerlings (J. Comput. Chem., 2000)

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density. - Frank De Proft; Christian Van Alsenoy; Anik Peeters; Wilfried Langenaeker; Paul Geerlings (J. Comput. Chem., 2002)

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. - Patrick Bultinck; Wilfried Langenaeker; Ramon Carbó-Dorca; Jan P. Tollenaere (J. Chem. Inf. Comput. Sci., 2003)

Application of spectrophores™ to map vendor chemical space using self-organising maps. - Gert Thijs; Wilfried Langenaeker; Hans De Winter (J. Cheminformatics, 2011)

Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening. - Rafaela Gladysz; Fábio Mendes dos Santos; Wilfried Langenaeker; Gert Thijs; Koen Augustyns; Hans De Winter (J. Cheminformatics, 2018)