Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution of an Amino Acid Significantly? A Quantitative Study Using the Quantum Theory of Atoms in Molecules (QTAIM). - Luis Lorenzo; María J. González-Moa; Marcos Mandado; Ricardo A. Mosquera (J. Chem. Inf. Model., 2006)

QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles. - Marcos Mandado; María J. González-Moa; Ricardo A. Mosquera (J. Comput. Chem., 2007)

Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons. - Marcos Mandado; María J. González-Moa; Ricardo A. Mosquera (J. Comput. Chem., 2007)

On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes. - Marcos Mandado; M. Natália Dias Soeiro Cordeiro (J. Comput. Chem., 2010)

Chemical reactivity in the framework of pair density functional theories. - Nicolás Otero; Marcos Mandado (J. Comput. Chem., 2012)

Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer. - Marcos Mandado; Nicolás Ramos-Berdullas (J. Comput. Chem., 2014)

Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective. - Sara Gil-Guerrero; Nicolás Otero; Marta Queizán; Marcos Mandado Alonso (Sensors, 2019)

A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-π Interactions and Hydrogen Bonding. - Marta Queizán; Marta Sánchez-Lozano; Marcos Mandado; Jose Manuel Hermida-Ramón (J. Chem. Inf. Model., 2021)

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations. - Gustavo Cárdenas; Jesús Lucia-Tamudo; Henar Mateo-delaFuente; Vito F. Palmisano; Nuria Anguita-Ortiz; Lorena Ruano; Álvaro Pérez-Barcia; Sergio Díaz-Tendero; Marcos Mandado; Juan J. Nogueira (J. Comput. Chem., 2023)

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis. - Álvaro Pérez-Barcia; Gustavo Cárdenas; Juan J. Nogueira; Marcos Mandado (J. Chem. Inf. Model., 2023)

EDA-NCI: A Scientific Software to Investigate Non-covalent Interactions Combining Classical Dynamic Simulations and QM/MM Calculations. - Marcos Mandado; Nicolás Ramos-Berdullas (ICCSA (Workshops 9), 2024)

On the Mechanism Responsible of the Varying Adsorption Affinities of CO2, N2 and H2O on Graphtriyne Membranes. - Yusuf Bramastya Apriliyanto; Luca Mancini; Noelia Faginas Lago; Marcos Mandado (ICCSA (Workshops 12), 2025)