IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. - Feliu Maseras; Keiji Morokuma (J. Comput. Chem., 1995)

Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes. - Ramón Bosque; Feliu Maseras (J. Comput. Chem., 2000)

Theoretical modeling of the heme group with a hybrid QM/MM method. - Jean-Didier Maréchal; Guada Barea; Feliu Maseras; Agustí Lledós; Liliane Mouawad; David Pérahia (J. Comput. Chem., 2000)

A DFT study on the relative affinity for oxygen of the and subunits of hemoglobin. - Jean-Didier Maréchal; Feliu Maseras; Agustí Lledós; Liliane Mouawad; David Pérahia (J. Comput. Chem., 2006)

DFT modeling of reactivity in an ionic liquid: How many ion pairs? - Fabienne Bessac; Feliu Maseras (J. Comput. Chem., 2008)

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform. - M. Álvarez-Moreno; Coen de Graaf; N. López; Feliu Maseras; Josep M. Poblet; Carles Bo (J. Chem. Inf. Model., 2015)

Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface. - W. M. C. Sameera; Feliu Maseras (J. Chem. Inf. Model., 2018)

GARLEEK: Adding an extra flavor to ONIOM. - Jaime Rodríguez-Guerra Pedregal; Ignacio Funes-Ardoiz; Giuseppe Sciortino; José-Emilio Sánchez-Aparicio; Gregori Ujaque; Agustí Lledós; Jean-Didier Maréchal; Feliu Maseras (J. Comput. Chem., 2019)