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
250 2016 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
94 2018 Functionalization of γ-graphyne by transition metal adatoms S Kim, AR Puigdollers, P Gamallo, F Vines, JY Lee
Carbon 120, 63-70, 2017
89 2017 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
85 2016 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
74 2017 Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the systemP Gamallo, M González, R Sayós
The Journal of chemical physics 119 (5), 2545-2556, 2003
63 2003 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
61 2005 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
51 2020 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
44 2018 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
44 2017 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
41 2011 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
41 2010 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
41 2008 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
39 2006 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
38 2020 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
38 2005 Ab initio study of the two lowest triplet potential energy surfaces involved in the reactionP Gamallo, M González, R Sayós
The Journal of chemical physics 118 (23), 10602-10610, 2003
37 2003 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
36 2016 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
35 2020 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
34 2013