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Pablo Gamallo
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First-principles study of structural, elastic and electronic properties of α-, β-and γ-graphyne
AR Puigdollers, G Alonso, P Gamallo
Carbon 96, 879-887, 2016
2472016
Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
D Bahamon, A Díaz-Márquez, P Gamallo, LF Vega
Chemical Engineering Journal 342, 458-473, 2018
932018
Functionalization of γ-graphyne by transition metal adatoms
S Kim, AR Puigdollers, P Gamallo, F Vines, JY Lee
Carbon 120, 63-70, 2017
862017
Atomic and molecular data for spacecraft re-entry plasmas
R Celiberto, I Armenise, M Cacciatore, M Capitelli, F Esposito, P Gamallo, ...
Plasma Sources Science and Technology 25 (3), 033004, 2016
842016
DFT study of the role of N-and B-doping on structural, elastic and electronic properties of α-, β-and γ-graphyne
A Ruiz-Puigdollers, P Gamallo
Carbon 114, 301-310, 2017
722017
Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the system
P Gamallo, M González, R Sayós
The Journal of chemical physics 119 (5), 2545-2556, 2003
632003
Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functional theory study
C Arasa, P Gamallo, R Sayós
The Journal of Physical Chemistry B 109 (31), 14954-14964, 2005
612005
Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets
P Lozano-Reis, H Prats, P Gamallo, F Illas, R Sayos
ACS Catalysis 10 (15), 8077-8089, 2020
482020
Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes
H Prats, D Bahamon, G Alonso, X Giménez, P Gamallo, R Sayós
Journal of CO2 Utilization 19, 100-111, 2017
442017
Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes
G Alonso, D Bahamon, F Keshavarz, X Giménez, P Gamallo, R Sayós
The Journal of Physical Chemistry C 122 (7), 3945-3957, 2018
432018
DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface
V Morón, P Gamallo, R Sayós
Theoretical Chemistry Accounts 128, 683-694, 2011
412011
Quasiclassical dynamics and kinetics of the N+ NO→ N2+ O, NO+ N atmospheric reactions
P Gamallo, R Martínez, R Sayós, M González
The Journal of chemical physics 132 (14), 2010
412010
Renner–Teller coupled-channel dynamics of the N (D2)+ H2 reaction and the role of the NH2 Ã A21 electronic state
P Gamallo, P Defazio, M González, C Petrongolo
The Journal of Chemical Physics 129 (24), 2008
412008
Quantum real wave-packet dynamics of the N (S4)+ NO (X̃Π2)→ N2 (X̃Σg+ 1)+ O (P3) reaction on the ground and first excited triplet potential energy surfaces: Rate constants …
P Gamallo, R Sayós, M González, C Petrongolo, P Defazio
The Journal of chemical physics 124 (17), 2006
392006
Product distributions, rate constants, and mechanisms of LiH+ H reactions
P Defazio, C Petrongolo, P Gamallo, M González
The Journal of chemical physics 122 (21), 2005
382005
Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations
G Alonso, P Gamallo, A Mejia, R Sayos
Journal of Molecular Liquids 299, 112223, 2020
372020
Ab initio study of the two lowest triplet potential energy surfaces involved in the reaction
P Gamallo, M González, R Sayós
The Journal of chemical physics 118 (23), 10602-10610, 2003
372003
Comparing the catalytic activity of the water gas shift reaction on Cu (3 2 1) and Cu (1 1 1) surfaces: Step sites do not always enhance the overall reactivity
H Prats, P Gamallo, F Illas, R Sayós
Journal of catalysis 342, 75-83, 2016
362016
Effect of nanoparticles in molten salts–MD simulations and experimental study
A Svobodova-Sedlackova, C Barreneche, G Alonso, AI Fernandez, ...
Renewable energy 152, 208-216, 2020
352020
Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction
P Gamallo, F Huarte-Larranaga, M Gonzalez
The Journal of Physical Chemistry A 117 (26), 5393-5400, 2013
342013
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Articles 1–20