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Issue DateTitleAuthor(s)
2016The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy pathBofill i Villà, Josep M.; Quapp, Wolfgang
21-Aug-2019Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition statesBofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang
12-Mar-2019Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitorsGranadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien
2-Apr-2015Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphineAlbareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel