Showing results 48 to 67 of 69
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| Issue Date | Title | Author(s) |
| 24-Jun-2002 | New analytical (2A',4A') surfaces and theoretical rate constants for the N(4S) + O2 reaction | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 2016 | Nous mètodes de captura i separació de CO2 aplicables a processos industrials | Alonso Benito, Gerard; Prats Garcia, Hèctor; Bahamón García, Daniel; Keshavarz, Fatemeh; Gamallo Belmonte, Pablo; Giménez i Font, Xavier; Sayós Ortega, Ramón |
| 30-Nov-2007 | Procesos químicos con oxigeno y nitrógeno sobre beta-cristobalita: estudio teórico desde primeros principios. | Arasa Cid, Carina |
| 22-Aug-2002 | Quantum dynamics of the N(4S) + O2 reaction on the X2A' and a4A' surfaces: reaction probabilities, cross sections, rate constants, and product distributions | Defazio, Paolo; Petrongolo, Carlo; Oliva, Carolina; González Pérez, Miguel; Sayós Ortega, Ramón |
| 2003 | Quantum reactive scattering calculations of cross sections and rate constants for the N(2D) + O2(X3Σg-) → O(3Π) + NO(X2Π) reaction | Miquel, Irene; González Pérez, Miguel; Sayós Ortega, Ramón; Balint-Kurti, Gabriel G.; Gray, Stephen P.; Goldfied, Evelyn M. |
| 2006 | Quantum real wave-packet dynamics of the N(4S) + NO (X2Π) → N2(X1Σg+) + O(3P) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections and product distributions | Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; González Pérez, Miguel; Petrongolo, Carlo; Defazio, Paolo |
| 2003 | Quantum wave packet dynamics of the 13A'' N(4S) + NO(X2Π) → N2(X1Σg+)+ O(3P) reaction | Gamallo Belmonte, Pablo; González Pérez, Miguel; Sayós Ortega, Ramón; Petrongolo, Carlo |
| 9-Apr-2010 | Quasiclassical dynamics and kinetics of the N + NO → N+O, NO+N atmospheric reactions | Gamallo Belmonte, Pablo; Martínez Ruiz, Rodrigo; Sayós Ortega, Ramón; González Pérez, Miguel |
| 22-May-2012 | Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface | Morón Tejero, Víctor; Martin-Gondre, Ludovic; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 16-Mar-2014 | ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface | Gamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón |
| 22-Sep-2011 | Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface | Morón Tejero, Víctor; Gamallo Belmonte, Pablo; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Sayós Ortega, Ramón |
| 1991 | Stereodynamical studies of velocity aligned photofragments | Brouard, M.; Duxon, S. P.; Enríquez, Pedro A.; Sayós Ortega, Ramón; Simons, J. P. |
| 10-Jul-2001 | The lowest doublet and quartet potential energy surfaces involved in the N(4S) + O2 reaction. I. Ab initio calculations for the Cs-symmetry (2A', 4A') abstraction and insertion reaction mechanisms | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 24-Feb-2002 | The lowest doublet and quartet potential energy surfaces involved in the N(4S) + O2 reaction. II. Ab initio study of the C2v-symmetry insertion mechanism | González Pérez, Miguel; Oliva, Carolina; Sayós Ortega, Ramón |
| 1991 | Theoretical characterization of transition state dynamical resonances in heavy-light-heavy reactions | Aguilar Navarro, Antonio; Albertí i Wirsing, Margarida; Blasco, R.; Gilibert, Miquel; Giménez i Font, Xavier; González Pérez, Miguel; Lucas Alcorta, José María; Prieto, M.; Sayós Ortega, Ramón; Solé, Albert (Solé Sabaté) |
| 5-Apr-2000 | Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2) | Sayós Ortega, Ramón; Valero Montero, Rosendo; Anglada Rull, Josep Maria; González Pérez, Miguel |
| 6-Nov-2012 | Theoretical study of the dynamics and kinetics of the O + CS → CO + S chemical laser reaction, where CO shows a very high vibrational excitation | Gamallo Belmonte, Pablo; Francia, Rafael; Martínez Ruiz, Rodrigo; Sayós Ortega, Ramón; González Pérez, Miguel |
| 12-Oct-2000 | Theoretical study of the dynamics, stereodynamics and microscopic mechanism of the O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'') reaction | González Pérez, Miguel; Hernando, Jordi; Puyuelo, Maria P.; Sayós Ortega, Ramón |
| 9-Aug-2020 | Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study | Prats Garcia, Hèctor; Alonso Benito, Gerard; Sayós Ortega, Ramón; Gamallo Belmonte, Pablo |
| 15-Dec-2015 | Unexpectedly large impact of van der Waals interactions on the description of heterogeneous catalyzed reactions: the water gas shift reaction on Cu(321) as a case example | Prats Garcia, Hèctor; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc |
