Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids von Alonso, G., Gamallo, P., Sayós, R., Llovell, F.

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Elementary Reaction Processes Involving Atomic and Molecular Oxygen on ZrB2 (0001) Surface von Gamallo, P, Sayós, R

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A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface von Rutigliano, M, Gamallo, P, Sayós, R, Orlandini, S, Cacciatore, M

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Quasiclassical dynamics and kinetics of the N+NO→N2+O, NO+N atmospheric reactions von Gamallo, Pablo, Martínez, Rodrigo, Sayós, R., González, Miguel

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A density functional theory study of atomic oxygen and nitrogen adsorption over α-alumina (0001) von GAMALLO, P, SAYOS, R

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Adsorption of Atomic Oxygen and Nitrogen at β-Cristobalite (100):  A Density Functional Theory Study von Arasa, C, Gamallo, P, Sayós, R

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Atomic and molecular data for spacecraft re-entry plasmas von Celiberto, R, Armenise, I, Cacciatore, M, Capitelli, M, Esposito, F, Gamallo, P, Janev, R K, Laganà, A, Laporta, V, Laricchiuta, A, Lombardi, A, Rutigliano, M, Sayós, R, Tennyson, J, Wadehra, J M

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Eley–Rideal reaction dynamics between O atoms on β-cristobalite (1 0 0) surface: A new interpolated potential energy surface and classical trajectory study von Arasa, C., Morón, V., Busnengo, H.F., Sayós, R.

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Classical dynamics study of atomic oxygen sticking on the β-cristobalite (1 0 0) surface von Arasa, C., Busnengo, H.F., Salin, A., Sayós, R.

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Theoretical investigation of the eight low-lying electronic states of the cis - and trans -nitric oxide dimers and its isomerization using multiconfigurational second-order perturb... von Sayós, R., Valero, R., Anglada, J. M., González, Miguel

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Ab initio ground potential energy surface, VTST and QCT study of the O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction von González, Miguel, Hernando, Jordi, Millán, Judith, Sayós, R.

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A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(1D) + H2 (X1Σ+g) → OH(X2Π)+H(2S) reaction von HERNANDO, Jordi, SAYOS, R, GONZALEZ, Miguel

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A theoretical approach to the O(1D)+H2O(X  1A1) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study von Sayós, R., Oliva, Carolina, González, Miguel

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Ab initio and kinetics study of the ground 1A potential energy surface of the O(1D) + N2O → 2NO, N2 + O2(a1Δg) reactions von GONZALEZ, Miguel, SAYOS, R, VALERO, Rosendo

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VTST kinetics study of the N(2D) + O2(X3Σ-g) → NO(X2Π) + O(3P, 1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces von GONZALEZ, Miguel, MIQUEL, Irene, SAYOS, R

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An analytical potential energy surface of the HClF (2A′) system based on ab initio calculations. Variational transition state theory study of the H+ClF→F+HCl, Cl+HF and F+HCl→Cl+HF... von Sayós, R, Hernando, J, Hijazo, J, González, Miguel

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A QCT study of the microscopic mechanisms proceeding via the ground PES of the O( 1D) + H 2 (X [formula omitted]g+) → OH(X [formula omitted])+H( 2S) reaction von Hernando, Jordi, Sayós, R, González, Miguel

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Ab initio CASPT2//CASSCF study of the O(1D)+H2O(X 1A1) reaction von Sayós, R., Oliva, Carolina, González, Miguel

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Quasiclassical trajectory study of the H+ClF→F+HCl, Cl+HF and F+HCl→Cl+HF reactions and their deuterium isotope variants on a new (2A′) ab initio potential energy surface von Sayós, R., Hernando, J., Francia, R., González, Miguel

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Ab initio ground potential energy surface (3A″) for the O(3P)+N2O reaction and kinetics study von González, Miguel, Valero, Rosendo, Sayós, R.

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