| 1 |
Kinetic Monte Carlo simulations of the water gas shift reaction on Cu (111) from density functional theory based calculations
Prats H, Alvarez L, Illas F, Sayos R
Journal of Catalysis, 333, 217, 2016 |
| 2 |
Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity
Prats H, Gamallo P, Illas F, Sayos R
Journal of Catalysis, 342, 75, 2016 |
| 3 |
Theoretical Study of the Dynamics and Kinetics of the O plus CS -> CO plus S Chemical Laser Reaction, Where CO Shows a Very High Vibrational Excitation
Gamallo P, Francia R, Martinez R, Sayos R, Gonzalez M
Journal of Physical Chemistry A, 116(48), 11783, 2012 |
| 4 |
Adsorption of atomic oxygen and nitrogen at beta-cristobalite(100): A density functional theory study
Arasa C, Gamallo P, Sayos R
Journal of Physical Chemistry B, 109(31), 14954, 2005 |
| 5 |
A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(D-1)+H-2 (X-1 Sigma(+)(g))-> OH(X-2 Pi)+H(S-2) reaction
Hernando J, Sayos R, Gonzalez M
Chemical Physics Letters, 380(1-2), 123, 2003 |
| 6 |
Quantum reactive scattering calculations of cross sections and rate constants for the N(D-2)+O-2(X (3)Sigma(-)(g))-> O(P-3)+NO(X (2)Pi) reaction
Miquel I, Gonzalez M, Sayos R, Balint-Kurti GG, Gray SK, Goldfield EM
Journal of Chemical Physics, 118(7), 3111, 2003 |
| 7 |
Ab initio study of the two lowest triplet potential energy surfaces involved in the N(S-4)+NO (X (2)Pi) reaction
Gamallo P, Gonzalez M, Sayos R
Journal of Chemical Physics, 118(23), 10602, 2003 |
| 8 |
Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(S-4) plus NO(X (2)Pi) system
Gamallo P, Gonzalez M, Sayos R
Journal of Chemical Physics, 119(5), 2545, 2003 |
| 9 |
Quantum wave packet dynamics of the 1 (3)A'' N(S-4)+NO((X)over-tilde(2)Pi)-> N-2((X)over-tilde (1)Sigma(+)(g))+O(P-3) reaction
Gamallo P, Gonzalez M, Sayos R, Petrongolo C
Journal of Chemical Physics, 119(14), 7156, 2003 |
| 10 |
Ab initio study of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction: Ground and excited potential energy surfaces
Hernando J, Millan J, Sayos R, Gonzalez M
Journal of Chemical Physics, 119(18), 9504, 2003 |
