Browsing by Author Sayós Ortega, Ramón

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