Showing results 9 to 28 of 30
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Issue Date | Title | Author(s) |
19-Jan-2021 | Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points | Bofill i Villà, Josep M.; Valero Montero, Rosendo; Ribas Ariño, Jordi; Quapp, Wolfgang |
18-Sep-2019 | Calculus of variations as a basic tool for modeling of reaction paths and localization of stationary points on potential energy surfaces | Bofill i Villà, Josep M.; Quapp, Wolfgang |
10-Mar-2016 | Comment on "reaction coordinates and pathways of mechanochemical transformations" | Quapp, Wolfgang; Bofill i Villà, Josep M. |
14-Nov-2019 | Comment on 'Exploring potential energy surface with external forces' | Quapp, Wolfgang; Bofill i Villà, Josep M. |
7-Jun-2019 | Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes | Carreras Conill, Abel; Fuligni, Luca; Alemany i Cahner, Pere; Llunell Marí, Miquel; Bofill i Villà, Josep M.; Quapp, Wolfgang |
2022 | Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method | Bofill i Villà, Josep M.; Quapp, Wolfgang; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Ribas Ariño, Jordi |
15-Dec-2015 | Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene | Quapp, Wolfgang; Bofill i Villà, Josep M. |
21-Aug-2019 | Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states | Bofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang |
12-Nov-2013 | Level sets as progressing waves: an example for wake-free waves in every dimension | Quapp, Wolfgang; Bofill i Villà, Josep M. |
13-Jun-2014 | Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics | Quapp, Wolfgang; Bofill i Villà, Josep M. |
2-Aug-2013 | Locating transition states on potential energy surfaces by the gentlest ascent dynamics | Bofill i Villà, Josep M.; Quapp, Wolfgang; Caballero Puig, Marc |
Apr-2018 | Mechanochemistry on the müller-brown surface | Quapp, Wolfgang; Bofill i Villà, Josep M. |
6-Feb-2019 | Newton Trajectories for the tilted Frenkel‐Kontorova model | Quapp, Wolfgang; Bofill i Villà, Josep M. |
9-Apr-2024 | Optimal Oriented External Electric Fields to Trigger a Barrierless Oxaphosphetane Ring Opening Step of the Wittig Reaction | Bofill, Josep Maria; Severi, Marco; Quapp, Wolfgang; Ribas Ariño, Jordi; Moreira, Ibério de P. R.; Albareda, Guillermo |
25-Sep-2020 | Quantum Zermelo problem for general energy resource bounds | Bofill i Villà, Josep M.; Sanz, Ángel S.; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang |
1-Sep-2019 | Sliding paths for series of Frenkel-Kontorova models - A contribution to the concept of 1D-superlubricity | Quapp, Wolfgang; Bofill i Villà, Josep M. |
2-Dec-2019 | Some mathematical reasoning on the artificial force induced reaction method | Quapp, Wolfgang; Bofill i Villà, Josep M. |
30-Sep-2014 | Some remarks on the model of the extended gentlest ascent dynamics | Bofill i Villà, Josep M.; Quapp, Wolfgang; Bernuz, Efrem |
2016 | The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path | Bofill i Villà, Josep M.; Quapp, Wolfgang |
3-Oct-2018 | Toward a theory of mechanochemistry: simple models from the very beginnings | Quapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi |