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ORCIDIgnacio Fdez. Galván
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Journal Articles
- 2016
[j6]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, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per-Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh:
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 37(5): 506-541 (2016)- 2015
- [j5]Michael Stenrup, Roland Lindh, Ignacio Fdez. Galván:
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation. J. Comput. Chem. 36(22): 1698-1708 (2015) - [j4]M. Luz Sánchez, José C. Corchado, M. Elena Martín, Ignacio Fdez. Galván, Rute Barata-Morgado, Manuel A. Aguilar:
A new QM/MM method oriented to the study of ionic liquids. J. Comput. Chem. 36(25): 1893-1901 (2015) - 2008
- [j3]Ignacio Fdez. Galván, Martin J. Field:
Improving the efficiency of the NEB reaction path finding algorithm. J. Comput. Chem. 29(1): 139-143 (2008) - 2005
- [j2]Michael A. Johnston, Ignacio Fdez. Galván, Jordi Villà-Freixa:
Framework-based design of a new all-purpose molecular simulation application: The Adun simulator. J. Comput. Chem. 26(15): 1647-1659 (2005) - 2004
- [j1]Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar:
A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation. J. Comput. Chem. 25(10): 1227-1233 (2004)
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