Browsing by Author Bofill i Villà, Josep M.

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Issue DateTitleAuthor(s)
17-Jan-2023A Catastrophe Theory Based Model for Optimal Control of Chemical Reactions by means of Oriented Electric FieldsBofill i Villà, Josep M.; Quapp, Wolfgang; Moreira, Ibério de Pinho Ribeiro; Ribas Ariño, Jordi; Severi, Marco; Albareda, Guillermo
5-Apr-2016A contribution to a theory of mechanochemical pathways by means of Newton trajectoriesQuapp, Wolfgang; Bofill i Villà, Josep M.
25-May-2022A generalized Frenkel-Kontorova model for a propagating austenite-martensite phase boundary: revisited numericallyQuapp, 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-Oct-2022An Analysis of Some Properties and the Use of the Twist Map for the Finite Frenkel-Kontorova ModelQuapp, Wolfgang; Bofill i Villà, Josep M.
13-Apr-2017Analysis of the acting forces in a theory of catalysis and mechanochemistryQuapp, Wolfgang; Bofill i Villà, Josep M.; Ribas Ariño, Jordi
2-Nov-2021Applied Chemistry II Laboratory HandbookBarrón Bueno, Dolores; Bofill i Villà, Josep M.; Brillas, Enric; Corbella i Cordomí, Montserrat; Costa i Arnau, Anna M.; Costa Sala, Ramon; Juan Capdevila, Anna de; El Fallah El Boufrahi, Mohamed Salah; Escaja Sánchez, Nuria; García Amorós, Jaume; Gargallo Gómez, Raimundo; Gómez, Elvira; Granados i Juan, Mercè; Hernández Cassou, Santiago; Lloyd-Williams, Paul; Marchán Sancho, Vicente; Reigada Sanz, Ramon; Robles i Brau, Jordi; Rodríguez Raurell, Laura; Romea García, Pere; Sahuquillo Estrugo, Àngels; Sarret i Pons, María; Sirés Sadornil, Ignacio; Sousa Romero, Carme; Subirats i Vila, Xavier
19-Jan-2021Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking PointsBofill i Villà, Josep M.; Valero Montero, Rosendo; Ribas Ariño, Jordi; Quapp, Wolfgang
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
7-Jun-2019Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenesCarreras Conill, Abel; Fuligni, Luca; Alemany i Cahner, Pere; Llunell Marí, Miquel; Bofill i Villà, Josep M.; Quapp, Wolfgang
2022Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory MethodBofill i Villà, Josep M.; Quapp, Wolfgang; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Ribas Ariño, Jordi
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