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Results 1-10 of 15 (Search time: 0.019 seconds).
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Issue Date
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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
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
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
5-Dec-2018
Towards a theory of mechanochemistry. From the very beginnings
Quapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
6-Feb-2019
Newton Trajectories for the tilted Frenkel‐Kontorova model
Quapp, Wolfgang; Bofill i Villà, Josep M.
7-May-2018
Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods
Albareda, Guillermo; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime
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
25-May-2022
A generalized Frenkel-Kontorova model for a propagating austenite-martensite phase boundary: revisited numerically
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.
8-May-2019
A model for a driven Frenkel-Kontorova chain
Quapp, Wolfgang; Bofill i Villà, Josep M.
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Author
2
Valero Montero, Rosendo
1
Alemany i Cahner, Pere
1
Carreras Conill, Abel
1
Fuligni, Luca
1
García, Sergio Pablo
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Physical and theoretical chemistry
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Química física
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Algorithms
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Chemical reactions
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2023
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