1. Dipòsit Digital de la Universitat de Barcelona

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Results 11-20 of 44 (Search time: 0.022 seconds).
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Issue DateTitleAuthor(s)
16-Mar-2014ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surfaceGamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón
12-Mar-2019Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitorsGranadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien
1-May-2017Insight into Electric field-induced rupture mechanism of water-in-toluene emulsion films from a model systemDimova, Desislava; Pisov, Stoyan; Panchev, Nikolay; Nedyalkova, Miroslava; Madurga Díez, Sergio; Proykova, Ana
23-Mar-2020Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 PeptidesVila-Julià, Guillem; Granadino Roldán, José M.; Pérez González, Juan J.; Rubio Martínez, Jaime
1-Oct-2016Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique TrajectoryPérez González, Juan J.; Santos Tomas, M.; Rubio Martínez, Jaime
3-Jan-2008Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfacesCarrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso)
27-Nov-2019Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulationsAlonso, Gerard; Gamallo Belmonte, Pablo; Mejía, Andrés; Sayós Ortega, Ramón
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
30-Aug-2001Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A' potential enegy surface involved in the N(2D) + O2(X3Σg-) → O(3P) + NO(X2Π) atmospheric reactionGonzález Pérez, Miguel; Miquel, Irene; Sayós Ortega, Ramón

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