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Results 1-8 of 8 (Search time: 0.013 seconds).
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Issue Date
Title
Author(s)
16-Mar-2014
ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface
Gamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón
Oct-2016
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 Garcia, Hèctor; Gamallo Belmonte, Pablo; Illas i Riera, Francesc; Sayós Ortega, Ramón
28-Jan-2012
Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
Morón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
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
11-Mar-2013
Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001)surface
Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
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
15-Dec-2015
Unexpectedly large impact of van der Waals interactions on the description of heterogeneous catalyzed reactions: the water gas shift reaction on Cu(321) as a case example
Prats Garcia, Hèctor; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc
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
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Author
7
Gamallo Belmonte, Pablo
4
Prats Garcia, Hèctor
3
Illas i Riera, Francesc
1
Alonso, Gerard
1
Bahamón García, Daniel
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8
Teoria del funcional de densitat
2
Dinàmica molecular
2
Dissociació (Química)
2
Dissociation
2
Entalpia
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2018
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2016
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2014
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2013
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