Showing results 1 to 20 of 30
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| Issue Date | Title | Author(s) |
| 17-Jan-2023 | A Catastrophe Theory Based Model for Optimal Control of Chemical Reactions by means of Oriented Electric Fields | Bofill i Villà, Josep M.; Quapp, Wolfgang; Moreira, Ibério de Pinho Ribeiro; Ribas Ariño, Jordi; Severi, Marco; Albareda, Guillermo |
| 5-Apr-2016 | A contribution to a theory of mechanochemical pathways by means of Newton trajectories | Quapp, Wolfgang; Bofill i Villà, Josep M. |
| 25-May-2022 | A generalized Frenkel-Kontorova model for a propagating austenite-martensite phase boundary: revisited numerically | Quapp, Wolfgang; Bofill i Villà, Josep M. |
| 8-May-2019 | A model for a driven Frenkel-Kontorova chain | Quapp, Wolfgang; Bofill i Villà, Josep M. |
| 19-Sep-2023 | An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system | Bofill i Villà, Josep M.; Severi, Marco; Quapp, Wolfgang; Ribas Ariño, Jordi; Moreira, Ibério de Pinho Ribeiro; Albareda, Guillermo |
| 1-Aug-2017 | An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis | Bofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang |
| 13-Oct-2022 | An Analysis of Some Properties and the Use of the Twist Map for the Finite Frenkel-Kontorova Model | Quapp, Wolfgang; Bofill i Villà, Josep M. |
| 13-Apr-2017 | Analysis of the acting forces in a theory of catalysis and mechanochemistry | Quapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi |
| 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. |
