A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation. - Ignacio Fdez. Galván; M. Elena Martín; Manuel A. Aguilar (J. Comput. Chem., 2004)

Framework-based design of a new all-purpose molecular simulation application: The Adun simulator. - Michael A. Johnston; Ignacio Fdez. Galván; Jordi Villà-Freixa (J. Comput. Chem., 2005)

Improving the efficiency of the NEB reaction path finding algorithm. - Ignacio Fdez. Galván; Martin J. Field (J. Comput. Chem., 2008)

A new QM/MM method oriented to the study of ionic liquids. - M. Luz Sánchez; José C. Corchado; M. Elena Martín; Ignacio Fdez. Galván; Rute Barata-Morgado; Manuel A. Aguilar (J. Comput. Chem., 2015)

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation. - Michael Stenrup; Roland Lindh; Ignacio Fdez. Galván (J. Comput. Chem., 2015)

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. - Francesco Aquilante; Jochen Autschbach; Rebecca K. Carlson; Liviu F. Chibotaru; Mickaël G. Delcey; Luca De Vico; Ignacio Fdez. Galván; Nicolas Ferré; Luis Manuel Frutos; Laura Gagliardi; Marco Garavelli; Angelo Giussani; et al. (J. Comput. Chem., 2016)