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Issue DateTitleAuthor(s)
1-Aug-2017An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysisBofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang
6-Feb-2019Newton Trajectories for the tilted Frenkel‐Kontorova modelQuapp, Wolfgang; Bofill i Villà, Josep M.
5-Dec-2018Towards a theory of mechanochemistry. From the very beginningsQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
Apr-2018Mechanochemistry on the müller-brown surfaceQuapp, Wolfgang; Bofill i Villà, Josep M.
13-Jun-2014Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamicsQuapp, Wolfgang; Bofill i Villà, Josep M.
13-Apr-2017Analysis of the acting forces in a theory of catalysis and mechanochemistryQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
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
7-May-2018Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methodsAlbareda, Guillermo; Bofill i Villà, Josep M.; Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime
8-May-2019A model for a driven Frenkel-Kontorova chainQuapp, Wolfgang; Bofill i Villà, Josep M.
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