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Issue Date | Title | Author(s) |
---|---|---|
5-Apr-2018 | Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes | Costa Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
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 |
14-Feb-2023 | Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene | García-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
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 |
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 |
5-Jul-2023 | How does thickness affect magnetic coupling in Ti-based MXenes | García-Romeral, Néstor; Morales García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |