Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution. - Iñaki Tuñón; Manuel F. Ruiz-López; Daniel Rinaldi; Juan Bertrán (J. Comput. Chem., 1996)

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions. - Jordi Villá; Jörg Bentzien; Àngels González-Lafont; José M. Lluch; Juan Bertrán; Arieh Warshel (J. Comput. Chem., 2000)

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations. - Adrià Gil; Mariona Sodupe; Juan Bertrán (J. Comput. Chem., 2009)

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution. - Conchín Meliá; Silvia Ferrer; Vicent Moliner; Iñaki Tuñón; Juan Bertrán (J. Comput. Chem., 2012)