Comparative study of various normal mode analysis techniques based on partial Hessians. - An Ghysels; Veronique Van Speybroeck; Ewald Pauwels; Saron Catak; Bernard R. Brooks; Dimitri Van Neck; Michel Waroquier (J. Comput. Chem., 2010)

Faddeev Random Phase Approximation for molecules. - Matthias Degroote; Dimitri Van Neck; Carlo Barbieri (Comput. Phys. Commun., 2011)

Variational density matrix optimization using semidefinite programming. - Brecht Verstichel; Helen van Aggelen; Dimitri Van Neck; Paul W. Ayers; Patrick Bultinck (Comput. Phys. Commun., 2011)

A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix. - Brecht Verstichel; Helen van Aggelen; Dimitri Van Neck; Patrick Bultinck; Stijn De Baerdemacker (Comput. Phys. Commun., 2011)

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. - Dieter Ghillemijn; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers (J. Comput. Chem., 2011)

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. - Diederik Vanfleteren; Dieter Ghillemijn; Dimitri Van Neck; Patrick Bultinck; Michel Waroquier; Paul W. Ayers (J. Comput. Chem., 2011)

CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. - Sebastian Wouters; Ward Poelmans; Paul W. Ayers; Dimitri Van Neck (Comput. Phys. Commun., 2014)

CheMPS2: Improved DMRG-SCF routine and correlation functions. - Sebastian Wouters; Ward Poelmans; Stijn De Baerdemacker; Paul W. Ayers; Dimitri Van Neck (Comput. Phys. Commun., 2015)

Uncovering Clar's aromatic -sextet rule in the Hubbard model using Maximum Probability Domain Partitions. - Daria Tolstykh; Laurent Lemmens; Stijn De Baerdemacker; Dimitri Van Neck; Patrick Bultinck; Guillaume Acke (J. Comput. Chem., 2022)