Showing results 10 to 29 of 50
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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 |
| Jan-2014 | Building the Potential Energy Profiles for electrocyclic and pericyclic organic reactions: cyclobutene ring opening and hydrogenation of ethene by diimide | Barba Obón, Ricard M. |
| 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. |
| 30-Dec-2015 | Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopies | Bofill i Villà, Josep M. |
| 2-Apr-2015 | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine | Albareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel |
| 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 |
| 13-Nov-2013 | De la superfície d'energia potencial a la reactivitat química | Caballero Puig, Marc |
| 26-Jan-2016 | Dehydrohalogenation and dehydration reactions of i‑C3H7Br and i‑C3H7OH by sodium ions studied by guided ion beam techniques and quantum chemical methods | López Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Aguilar Navarro, Antonio |
| 2002 | Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site | Moreira, Ibério de Pinho Ribeiro; Suaud, N.; Guihery, N.; Malrieu, J. P.; Caballol Lorenzo, Rosa; Bofill i Villà, Josep M.; Illas i Riera, Francesc |
| 13-Feb-1987 | Desenvolupament i aplicació a l'estudi de reaccions pericícliques d'un mètode biconfiguracional de camp autocoherent | Bofill i Villà, Josep M. |
| Jun-2020 | The electric field and the chemical reactions: A new catalyst or an inhibidor? | Barber Andreo, Albert |
| 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. |
| 24-Oct-2014 | Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions | López Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Bassi, Davide; Aguilar Navarro, Antonio |
| 7-Sep-2017 | Experimental and computational evidence of the biradical structure and reactivity of titanium(IV) enolates | Heras, Carlos, 1986-; Gómez Palomino, Alejandro; Romea, Pedro; Urpí Tubella, Fèlix; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro |
| 2004 | Extent and limitations of density functional theory in describing magnetic systems | Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Filatov, M. |
| 26-Mar-2015 | Formylation of electron-rich aromatic rings mediated by dichloromethyl methyl ether and TiCl4: scope and limitations | Ramos Tomillero, Iván; Paradís Bas, Marta; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Nicolás Galindo, Ernesto; Albericio Palomera, Fernando |
| Jun-2022 | Generation of H2 from 2-fluoroaziridine plus ammonia catalysed by an oriented external field | Melo Flores, Bryan Alexis |
