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)

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties. - Frank De Proft; Ricardo Vivas-Reyes; Anik Peeters; Christian Van Alsenoy; Paul Geerlings (J. Comput. Chem., 2003)

Convergence of Atomic Charges with the Size of the Enzymatic Environment. - Danny E. P. Vanpoucke; Julianna Oláh; Frank De Proft; Veronique Van Speybroeck; Goedele Roos (J. Chem. Inf. Model., 2015)

Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes. - Carlos Silva López; Olalla Nieto Faza; Frank De Proft; Antonios Kolocouris (J. Comput. Chem., 2016)

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis. - Freija De Vleeschouwer; Mats Denayer; Balázs Pintér; Paul Geerlings; Frank De Proft (J. Comput. Chem., 2018)

Acceleration of Inverse Molecular Design by Using Predictive Techniques. - Jos L. Teunissen; Frank De Proft; Freija De Vleeschouwer (J. Chem. Inf. Model., 2019)

External fields in conceptual density functional theory. - Paul Geerlings; Frank De Proft (J. Comput. Chem., 2023)