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Issue DateTitleAuthor(s)
28-Jul-2016Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamicsFaginas-Lago, Noelia; Yeni, D.; Huarte Larrañaga, Fermín; Wang, Y.; Alcamí, M.; Martin, F.
1998An analytical representation of the ground potential energy surface (2A') of the H + Cl2 → HCl + Cl and Cl + HCl → HCl + Cl reactions, based on ab initio calculationsGonzález Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón
12-Oct-2000Theoretical study of the dynamics, stereodynamics and microscopic mechanism of the O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'') reactionGonzález Pérez, Miguel; Hernando, Jordi; Puyuelo, Maria P.; Sayós Ortega, Ramón
24-Jun-2004Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environmentsDomínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc
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
15-Jul-2009Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory studyArasa Cid, Carina; Morón Tejero, Víctor; Busnengo, H. F.; Sayós Ortega, Ramón
22-May-2015Ion-water cluster molecular dynamics using a semiempirical intermolecular potentialFaginas-Lago, Noelia; Albertí i Wirsing, Margarida; Laganà, Antonio; Lombardi, Andrea
14-Sep-2020Quantum equilibration of the double-proton transfer in a model system PorphineAlbareda, Guillermo; Riera, Arnau; González Pérez, Miguel; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Valero Montero, Rosendo; Tavernelli, Ivano

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