Showing results 1 to 20 of 69
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| Issue Date | Title | Author(s) |
| 1993 | A comparison between experimental and theoretical excitation functions for the O+ + H2 (4A'') system using trajectory calculations over a wide energy range | González Pérez, Miguel; Gilibert, Miquel; Aguilar Navarro, Antonio; Sayós Ortega, Ramón |
| 2007 | A density functional study of atomic oxygen and nitrogen adsorption over α-alumina (0001) | Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 22-Jun-2014 | A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface | Rutigliano, Maria; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Orlandini, S.; Cacciatore, M. |
| 12-Oct-2000 | A theoretical approach to the O(1D) + H2O (X1A1) reaction: ab initio potential energy surface and quasiclassical trajectory dynamics study | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 4-Oct-2001 | Ab initio 1A' ground potential energy surface and transition state theory kinetics study of the O(1D) + N2O → 2NO, N2 +O2(a1Δg) reactions | González Pérez, Miguel; Valero Montero, Rosendo; Anglada Rull, Josep Maria; Sayós Ortega, Ramón |
| 2000 | Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surface | González Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón |
| 5-Nov-2001 | Ab initio CASPT2//CASSCF study of the O(1D) + H2O(X1A1) reaction | Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel |
| 2003 | Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(4S)+NO(X2Π) N ( 4 S)+ NO (X 2 Π) system | Gamallo Belmonte, Pablo; González Pérez, Miguel; Sayós Ortega, Ramón |
| 30-Jul-2001 | Ab initio ground potential energy surface (3A'') for the O(3P) + N2O reaction and kinetics study | González Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón |
| 1-Nov-1999 | Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X1A1)→OH(X 2Π)+CH3(X 2A ″2) reaction dynamics | González Pérez, Miguel; Hernando, Jordi; Baños, Irene; Sayós Ortega, Ramón |
| 15-Apr-1999 | Ab initio ground potential energy surface, VTST and QCT study of the O(3P) + CH4(X1A1) → OH(X2Π) + CH3(X2A2'') reaction | González Pérez, Miguel; Hernando, Jordi; Millán, Judith; Sayós Ortega, Ramón |
| 24-Oct-2003 | Ab initio study of the O(1D) + CH4(X1A1) → OH(X2Π) + CH3(X2A2'') reaction: ground and excited potential energy surfaces | Hernando, Jordi; Millán, Judith; Sayós Ortega, Ramón; González Pérez, Miguel |
| 2003 | Ab initio study of the two lowest triplet potential energy surfaces involved in the N(4S) + NO(X2Π) reaction | Gamallo Belmonte, Pablo; González Pérez, Miguel; Sayós Ortega, Ramón |
| 30-Aug-2001 | Ab 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 reaction | González Pérez, Miguel; Miquel, Irene; Sayós Ortega, Ramón |
| 2001 | Ab initio, VTST and QCT study of the 1 2A'' potential energy surface of the N(2D) + O2(X3 Σg-) → O(3P) + NO(X2Π) reaction | González Pérez, Miguel; Miquel, Irene; Sayós Ortega, Ramón |
| 2005 | Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory study | Arasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 4-Jun-1998 | An ab initio analytical potential energy surface for the O(3P) + CS(X1Σ+) → CO(X1Σ+) + S(3P) reaction useful for kinetic and dynamical studies | González Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón |
| 1998 | An 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 calculations | González Pérez, Miguel; Hijazo, J.; Novoa Vide, Juan J.; Sayós Ortega, Ramón |
| 27-Nov-2019 | Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations | Alonso, Gerard; Gamallo Belmonte, Pablo; Mejía, Andrés; Sayós Ortega, Ramón |
| 30-Sep-2019 | Assessing the usefulness of transition metal carbides for hydrogenation reactions | Prats Garcia, Hèctor; Piñero Vargas, Juan José; Viñes Solana, Francesc; Bromley, Stefan Thomas; Sayós Ortega, Ramón; Illas i Riera, Francesc |
