Browsing by Author Bofill i Villà, Josep M.

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 40  next >
Issue DateTitleAuthor(s)
5-Apr-2016A contribution to a theory of mechanochemical pathways by means of Newton trajectoriesQuapp, Wolfgang; Bofill i Villà, Josep M.
8-May-2019A model for a driven Frenkel-Kontorova chainQuapp, Wolfgang; Bofill i Villà, Josep M.
1-Aug-2017An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysisBofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang
13-Apr-2017Analysis of the acting forces in a theory of catalysis and mechanochemistryQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
Jan-2014Building the Potential Energy Profiles for electrocyclic and pericyclic organic reactions: cyclobutene ring opening and hydrogenation of ethene by diimideBarba Obón, Ricard M.
18-Sep-2019Calculus of variations as a basic tool for modeling of reaction paths and localization of stationary points on potential energy surfacesBofill i Villà, Josep M.; Quapp, Wolfgang
10-Mar-2016Comment on "reaction coordinates and pathways of mechanochemical transformations"Quapp, Wolfgang; Bofill i Villà, Josep M.
14-Nov-2019Comment on 'Exploring potential energy surface with external forces'Quapp, Wolfgang; Bofill i Villà, Josep M.
30-Dec-2015Comment on: Exploring the potential energy landscape of the Thomson problem via Newton homotopiesBofill i Villà, Josep M.
2-Apr-2015Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphineAlbareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel
13-Nov-2013De la superfície d'energia potencial a la reactivitat químicaCaballero Puig, Marc
26-Jan-2016Dehydrohalogenation and dehydration reactions of i‑C3H7Br and i‑C3H7OH by sodium ions studied by guided ion beam techniques and quantum chemical methodsLópez Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Aguilar Navarro, Antonio
2002Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic siteMoreira, 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-1987Desenvolupament i aplicació a l'estudi de reaccions pericícliques d'un mètode biconfiguracional de camp autocoherentBofill i Villà, Josep M.
Jun-2020The electric field and the chemical reactions: A new catalyst or an inhibidor?Barber Andreo, Albert
15-Dec-2015Embedding of the saddle point of index two on the PES of the ring opening of cyclobuteneQuapp, Wolfgang; Bofill i Villà, Josep M.
24-Oct-2014Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ionsLópez 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-2017Experimental and computational evidence of the biradical structure and reactivity of titanium(IV) enolatesHeras, Carlos; Gómez-Palomino, A.; Romea, Pedro; Urpí Tubella, Fèlix; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro
2004Extent and limitations of density functional theory in describing magnetic systemsIllas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Filatov, M.
26-Mar-2015Formylation of electron-rich aromatic rings mediated by dichloromethyl methyl ether and TiCl4: scope and limitationsRamos Tomillero, Iván; Paradís Bas, Marta; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Nicolás Galindo, Ernesto; Albericio Palomera, Fernando