Showing results 29 to 48 of 69
< previous
next >
| Issue Date | Title | Author(s) |
| 5-Feb-2018 | Density functional theory-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processes | Alonso, Gerard; Bahamón García, Daniel; Keshavarz, Fatemeh; Giménez i Font, Xavier; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 28-Sep-2010 | DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface | Morón Tejero, Víctor; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 4-Jun-1998 | Dynamics of the N(4S) + NO(X2Π) → N2(X1Σ g+) + O(3P) atmospheric reaction on the 3A'' ground potential energy surface.III. Quantum dynamics study and comparison with quasiclassical and experimental results | Aguilar Navarro, Antonio; Gilibert, Miquel; Giménez i Font, Xavier; González Pérez, Miguel; Sayós Ortega, Ramón |
| 1998 | Dynamics of the N(4Su) + NO (X2Π) → N2 (X1Σg+) + O (3Pg) atmosferic reaction on the 3A'' potential energy surface. II. The effect of reagent translational, vibrational, and rotational energies | Gilibert, Miquel; Aguilar Navarro, Antonio; González Pérez, Miguel; Sayós Ortega, Ramón |
| 1992 | Dynamics of the N(4Su) + NO(X2Π) → N2(1Σg+) + O(3Pg) atmospheric reaction on the 3A'' ground potential energy surface. I. Analytical potential energy surface and preliminary quasiclassical trajectory calculations | Gilibert, Miquel; Aguilar Navarro, Antonio; González Pérez, Miguel; Mota Valeri, Fernando; Sayós Ortega, Ramón |
| 17-Sep-2012 | Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data | Morón Tejero, Víctor; Martin-Gondre, Ludovic; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 11-Mar-2013 | Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001)surface | Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 15-Jul-2009 | Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study | Arasa Cid, Carina; Morón Tejero, Víctor; Busnengo, H. F.; Sayós Ortega, Ramón |
| 14-Jan-1989 | Estudio teórico de procesos elementales reactivos: reacciones del O(3P) con CS(X1E+) y CS2(X1Eg+) | Sayós Ortega, Ramón |
| 5-May-2018 | General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis | Prats Garcia, Hèctor; Illas i Riera, Francesc; Sayós Ortega, Ramón |
| 7-Jan-2002 | Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'') | Sayós Ortega, Ramón; Hernando, Jordi; Puyuelo, Maria P.; Enríquez, Pedro A.; González Pérez, Miguel |
| 2003 | Influence of the collision energy on the N(2D) + O2 → O(3P) + NO reaction dynamics. A QCT study involving four potential energy surfaces | Miquel, Irene; Hernando, Jordi; Sayós Ortega, Ramón; González Pérez, Miguel |
| 6-Dec-2016 | Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculations | Prats Garcia, Hèctor; Álvarez Falcón, Leny; Illas i Riera, Francesc; Sayós Ortega, Ramón |
| Jun-2022 | Lateral interactions effect in the kinetic Monte Carlo study of the CO2 hydrogenation reaction on Ni(111) | López Pajuelo, Aleix |
| 29-Nov-2019 | Models and Computational Methods Applied to Industrial Gas Separation Processes and Enhanced Oil Recovery | Alonso Benito, Gerard |
| 27-Nov-2012 | Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surface | Gamallo Belmonte, Pablo; Rutigliano, Maria; Orlandini, S.; Cacciatore, M.; Sayós Ortega, Ramón |
| 2014 | Molecular Physics of Elementary Processes relevant to Hypersonics: atom-molecule, molecule-molecule and atom-surface processes. | Laganà, Antonio; Lombardi, Andrea; Pirani, F.; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Armenise, Iole; Cacciatore, M.; Esposito, Fabrizio; Rutigliano, Maria |
| 25-Mar-2019 | Monte Carlo based methods applied to heterogeneous catalysis and gas separation | Prats Garcia, Hèctor |
| 10-Nov-2023 | Multiscale modelling of CO2 hydrogenation reactions on Ni-based catalysts | Lozano Reis, Pablo |
| 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 |
