A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units. - David Ferro-Costas; Nicolás Otero; Ana M. Graña; Ricardo A. Mosquera (J. Comput. Chem., 2012)

Electronegativity estimator built on QTAIM-based domains of the bond electron density. - David Ferro-Costas; Ignacio Pérez-Juste; Ricardo A. Mosquera (J. Comput. Chem., 2014)

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules. - David Ferro-Costas; M. Natália Dias Soeiro Cordeiro; Donald G. Truhlar; Antonio Fernández-Ramos (Comput. Phys. Commun., 2018)

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator. - David Ferro-Costas; Donald G. Truhlar; Antonio Fernández-Ramos (Comput. Phys. Commun., 2020)

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. - David Ferro-Costas; Irea Mosquera-Lois; Antonio Fernández-Ramos (J. Cheminformatics, 2021)

Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. - David Ferro-Costas; Irea Mosquera-Lois; Antonio Fernández-Ramos (J. Cheminformatics, 2022)

Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation. - David Ferro-Costas; Pedro A. Sánchez-Murcia; Antonio Fernández-Ramos (J. Chem. Inf. Model., 2024)