Publications
CO2 Hydrogenation on Ru Single-Atom Catalyst Encapsulated in Silicalite: a DFT and Microkinetic Modeling Study
Authors: M. A. Cánovas, A. Gracia, R. Sayós, P. Gamallo
Journal of Physical Chemistry C 128 (2024) 16551-16562
http://dx.doi.org/10.1021/acs.jpcc.4c05941On the CO2 Harvesting from N2 Using Grazyne Membranes
Authors: A. Calzada, P. Gamallo, F. Viñes
ChemSusChem (2024) e202400852
http://dx.doi.org/10.1002/cssc.202400852Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley–Rideal Reactions
Authors: P. Lozano-Reis, P. Gamallo, R. Sayós, F. Illas
ACS CATALYSIS 14 (2024) 2284–2299
https://doi.org/10.1021/acscatal.3c05336A Bibliometric Analysis of Research and Development of Nanofluids
Authors: A. Svobodova-Sedlackova, A. Calderón, C. Barreneche, R. Salgado-Pizarro, P. Gamallo, A. I. Fernández
JOURNAL OF NANOFLUIDS 12 (2023) 157
https://doi.org/10.1166/jon.2023.1924Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes
Authors: F. Viñes, A. Calzada, P. Gamallo
JOURNAL OF CO2 UTILIZATION 71 (2023) 102459
https://doi.org/10.1016/j.jcou.2023.102459Using Statistical Analysis to Create a New Database of Nanofluids’ Specific Heat Capacity
Authors: A. Svobodova-Sedlackova, A. Calderón, X. Sanuy-Morell, M. Neira-Viñas, M. Majó, C. Barreneche, P. Gamallo, A. Inés Fernandez
JOURNAL OF MOLECULAR LIQUIDS, 369 (2023) 120847
https://doi.org/10.1016/j.molliq.2022.120847Effect of Nanoparticles on the Thermal Stability and Reaction Kinetics in Ionic Nanofluids
Authors: A. Svobodova-Sedlackova, S. Huete-Hernández, A. Calderón, C. Barreneche, P. Gamallo, A. I. Fernández
NANOMATERIALS, 12 (2022) 1777
https://doi.org/10.3390/nano12101777Heat transfer in pipes with twisted tapes: CFD simulations and validation
Authors: R. Cabello, A.E. Plesu Popescu, J. Bonet-Ruiz, D. Curcó Cantarell, J. Llorens
COMPUTERS AND CHEMICAL ENGINEERING, 166 (2022) 107971
https://doi.org/10.1016/j.compchemeng.2022.107971Novel sampling procedure and statistical analysis for the thermal characterization of ionic nanofluids
Authors: A. Svobodova-Sedlackova, C. Barreneche, P. Gamallo, A. I. Fernández
JOURNAL OF MOLECULAR LIQUIDS, 347 (2022) 118316
https://doi.org/10.1016/j.molliq.2021.118316Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
Authors: G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats, P. Gamallo
JOURNAL OF CO2 UTILIZATION, 54 (2021) 101777
https://doi.org/10.1016/j.jcou.2021.101777Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
Authors: I. Alcón, N. Papior, G. Calogero, F. Viñes, P. Gamallo, M. Brandbyge
THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12 (2021) 11220-11227
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03166Quantum Dynamics of Nonadiabatic Renner-Teller Effects in Atom plus Diatom Collisions
Authors: P. Gamallo, M. González, C. Petrongolo
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (2021) 6637-6652
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c04654Validation of CFD Models for Double-Pipe Heat Exchangers with Empirical Correlations
Authors: R. Cabello, A.E.P. Popescu, J. Bonet-Ruiz, D.C. Cantarell, J. Llorens
CHEMICAL ENGINEERING TRANSACTIONS, 88 (2021) 1243-1248
https://doi.org/10.3303/CET2188207Understanding the abnormal thermal behavior of nanofuids through infrared thermography and thermo-physical characterization
Authors: A. Svobodova-Sedlackova, A. Calderón, C. Barreneche, P. Gamallo, A. Inés Fernández
SCIENTIFIC REPORTS, 11 (2021) 4879
https://www.nature.com/articles/s41598-021-84292-9.pdfInterfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
Authors: G. Alonso, P. Gamallo, C. Rincón, R. Sayós
JOURNAL OF MOLECULAR LIQUIDS, 324 (2021) 114661
https://doi.org/10.1016/j.molliq.2020.114661B36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study
Authors: S. Kamalinahad, A. Soltanabadi, P. Gamallo
MONATSCHEFTE FÜR CHEMIE _ CHEMICAL MONTHLY, 151 (2020) 1785
https://doi.org/10.1007/s00706-020-02705-3Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study
Authors: H. Prats, G. Alonso, R. Sayós, P. Gamallo
MICROPOROUS AND MESOPOROUS MATERIALS, 308 (2020) 110462
https://doi.org/10.1016/j.micromeso.2020.110462Non-adiabatic quantum dynamics of the electronic quenching OH(A2Sigma+) + Kr
Authors: P. Gamallo, A. Zanchet, F. J. Aoiz, C. Petrongolo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (2020) 17091
https://doi.org/10.1039/d0cp02512gMultiscale study of the mechanism of catalytic CO2 hydrogenation: role of the Ni(111) facets
Authors: P. Lozano-Reis, H. Prats, P. Gamallo, F. Illas, R. Sayós
ACS CATALYSIS, 10 (2020) 8077
https://doi.org/10.1021/acscatal.0c01599Effect of nanoparticles in molten salts – MD simulations and experimental study
Authors: A. Svobodova-Sedlackova, C. Barreneche, G. Alonso, A. I. Fernández, P. Gamallo
RENEWABLE ENERGY, 152 (2020) 208
https://doi.org/10.1016/j.renene.2020.01.046Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids
Authors: G. Alonso, P. Gamallo, R. Sayós, F. Llovell
JOURNAL OF MOLECULAR LIQUIDS, 297 (2020) 111795
https://doi.org/10.1016/j.molliq.2019.111795The nano gold rush: Graphynes as atomic sieves for coinage and Pt-group transition metals
Authors: S. Kim, P. Gamallo, F. Viñes, J. Y. Lee
APPLIED SURFACE SCIENCE, 499 (2020) 143927
https://doi.org/10.1016/j.apsusc.2019.143927Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties
Authors: S. Kamalinahad, F. Viñes, P. Gamallo
JOURNAL OF PHYSICAL CHEMISTRY C, 123 (2019) 27140-27149
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06942Assessing Salt-Surfactant Synergistic effects on Interfacial Tension from Molecular Dynamics Simulations
Authors: G. Alonso, P. Gamallo, A. Mejía, R. Sayós
JOURNAL OF MOLECULAR LIQUIDS, 299 (2020) 112223
https://doi.org/10.1016/j.molliq.2019.112223SABER 2.0 a CTEM. Correcció recompensada i continguts – Estratègies pràctiques d’aprenentatge actiu
Authors: L. Arévalo, P. Gamallo, X. Giménez
REIRE, 11 (2018) 83-95
http://revistes.ub.edu/index.php/REIRE/article/view/reire2018.11.220911Immission assessment inside an industrial ventilated room using CFD
Authors: V. Plesu, A.E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens, L.I. Becerra
CHEMICAL ENGINEERING TRANSACTIONS, 70 (2018) 1825-1830
https://doi.org/10.3303/CET1870305Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: effect of impurities
Authors: D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega
CHEMICAL ENGINEERING JOURNAL, 342 (2018) 458-473
https://doi.org/10.1016/j.cej.2018.02.094DFT-Based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processes
Authors: G. Alonso, D. Bahamon, F. Keshavarz, X. Giménez, P. Gamallo, R. Sayós
JOURNAL OF PHYSICAL CHEMISTRY C, 122 (2018) 3945–3957
https://doi.org/10.1021/acs.jpcc.8b00938Computational Fluid Dynamics (CFD) Simulation of Fuel Gas and Steam Mixtures to Decrease NOx Emissions of Industrial Burners
Authors: P. Iancu, S. Vilas-Bonafoux, J.M. Iglesias-Fernandez, V. Plesu, J. Bonet, A.E. Bonet Ruiz, J. Llorens
COMPUTER AIDED CHEMICAL ENGINEERING, 40 (2017) 565-570.
https://doi.org/10.1016/B978-0-444-63965-3.50096-9Functionalization of gamma-graphyne by transition metal adatoms
Authors: S. Kim, A. Ruiz-Puigdollers, P. Gamallo, F. Viñes, J. Y. Lee
CARBON, 120 (2017) 63-70
https://doi.org/10.1016/j.carbon.2017.05.028Substrate-mediated single-atom isolation: dispersion of Ni and La on gamma-graphyne
Authors: S. Kim, P. Gamallo, F. Viñes, J. Y. Lee, F. Illas
THEORETICAL CHEMISTRY ACCOUNTS, 136 (2017) 80
https://doi.org/10.1007/s00214-017-2117-8DFT study of the role of N- and B-doping on structural, elastic and electronic properties of alpha-, beta- and gamma-graphyne
Authors: A. Ruiz-Puigdollers, P. Gamallo
CARBON, 114 (2017) 301-310
https://doi.org/10.1016/j.carbon.2016.12.026Nonadiabatic Renner-Teller quantum dynamics of OH(X2Pi) + H+ reactive collisions
Authors: P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (2017) 4454-4461
https://doi.org/10.1039/c6cp07756kDynamics of the O + H2+ -> OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces
Authors: R. Martínez, M. Paniagua, J. Mayneris-Perxachs, P. Gamallo, M. González
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (2017) 3857-3868
https://doi.org/10.1039/c6cp08538eGeneral concept, assumptions, drawbacks and misuses in Kinetic Monte Carlo and microkinetic modelling simulations applied to computational heterogeneous catalysis
Authors: H. Prats, F. Illas, R. Sayós
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, e25518 (2017) 1-14
https://doi.org/10.1002/qua.25518Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption
Authors: H. Prats, D. Bahamón, X. Giménez, P. Gamallo, R. Sayós
JOURNAL OF CO2 UTILIZATION, 21 (2017) 261-269
https://doi.org/10.1016/j.jcou.2017.07.013Optimal faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes
Authors: H. Prats, D. Bahamón, G. Alonso, X. Giménez, P. Gamallo, R. Sayós
JOURNAL OF CO2 UTILIZATION, 19 (2017) 100-111
https://doi.org/10.1016/j.jcou.2017.03.007Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example
Authors: H. Prats, P. Gamallo, R. Sayós, F. Illas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (2016) 2792-2801
https://doi.org/10.1039/c5cp06863kFirst-principles study of structural, elastic and electronic porperties of alpha-, beta- and gamma-graphyne
Authors: A. Ruiz-Puigdollers, G. Alonso, P. Gamallo
CARBON, 96 (2016) 879-887
https://doi.org/10.1016/j.carbon.2015.10.043New methods for CO2 capture and separation applicable to industrial processes
Authors: G. Alonso, H. Prats, D. Bahamon, F. Keshavarz, P. Gamallo, X. Giménez, R. Sayós
REVISTA DE LA SOCIETAT CATALANA DE QUÍMICA, 15 (2016) 21-30
https://doi.org/10.2436/20.2003.01.71Atomic and molecular data for spacecraft re-entry plasmas
Authors: R. Celiberto, I. Armenise, M. Cacciatore, M. Capitelli, F. Esposito, P. Gamallo, R. K. Janev, A. Lagana, V. Laporta, A. Laricchiuta, A. Lombardi, M. Rutigliano, R. Sayós, J. Tennyson, J. M. Wadehra
PLASMA SOURCES SCIENCE & TECHNOLOGY, 25 (2016) 033004
https://doi.org/10.1088/0963-0252/25/3/033004Comparing 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
Authors: H. Prats, P. Gamallo, F. Illas, R. Sayós
JOURNAL OF CATALYSIS, 342 (2016) 75-83
https://doi.org/10.1016/j.jcat.2016.07.013Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations
Authors: H. Prats, L. Alvarez, F. Illas, R. Sayós
JOURNAL OF CATALYSIS, 333 (2016) 217-226
https://doi.org/10.1016/j.jcat.2015.10.029Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(3P) + H2+(X2Sigmag+) collisions
P. Gamallo, P. Defazio, M. González, M. Paniagua, C. Petrongolo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 (2015) 23392-23402
https://doi.org/10.1039/c5cp03451eBorn-Oppenheimer and Renner-Teller quantum dynamics of CH(X2Pi) + D(2S) reactions on three CHD potential surfaces
Authors: P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo
JOURNAL OF PHYSICAL CHEMISTRY A, 119 (2015) 11254-11264
https://doi.org/10.1021/acs.jpca.5b08891Use of computer dynamic simulation for indoor exposure assessment based on chronogram incident as air pollution source characterization
Authors: J. Bonet, A.E. Plesu, P. Iancu, J. Costa
CLEAN TECHNOLOGIES AND ENVIRONMENTAL POLICY 16 (2014) 971-977
https://doi.org/10.1007/s10098-013-0679-2Molecular physics of elementary processes relevant to hypersonics: atom-molecule, molecule-molecule and atom-surface processes
A. Lagana, A. Lombardi, F. Pirani, P. Gamallo, R. Sayós, I. Armenise, M. Cacciatore, F. Esposito, M. Rutigliano
THE OPEN PLASMA PHYSICS JOURNAL, 7 (2014) 48-59
https://doi.org/10.2174/1876534301407010048Quantum dynamics of the reaction H(2S) + HeH+(X1Sigma+) -> H2+(X2Sigma+g) + He(1S) from cold to hyperthermal energies: time-dependent wavepacket study and comparison with time-independent calculations
Authors: P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 6451-6456
https://doi.org/10.1021/jp5023289A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface
Authors: M. Rutigliano, P. Gamallo, R. Sayós, S. Orlandini, M. Cacciatore
PLASMA SOURCES SCIENCE & TECHNOLOGY, 23 (2014) 045016
https://doi.org/10.1088/0963-0252/23/4/045016Potential energy surfaces and quasiclassical trajectory study of the O + H2+ -> OH+ + H, OH + H+ proton and hydrogen atom transfer reactions and isotopic variants (D2+ , HD+)
Authors: M. Paniagua, R. Martínez, P. Gamallo, M. González
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (2014) 23594-23603
https://doi.org/10.1039/c4cp02631dUnderstanding the effect of vibrational excitation in reaction dynamics: the Ne + H2+(v=0-17, j=1) -> NeH+ + H, Ne + H+ + H proton transfer and dissociation cross sections
Authors: P. Gamallo, R. Martínez, J. Daniel-Sierra, M. González
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (2014) 6641-6648
https://doi.org/10.1039/c3cp55258fReaxFF molecular Dynamics simulations of CO collisions on an O-preadsorbed silica surface
Authors: P. Gamallo, H. Prats, R. Sayós
JOURNAL OF MOLECULAR MODELING, 20 (2014) 2160-2171
https://doi.org/10.1007/s00894-014-2160-5Conical-intersection quantum dynamics of OH(A2Sigma+) + H(2S) collisions
Authors: P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 139 (2013) 094303
https://doi.org/10.1063/1.4819355Resonances in the Ne + H2+ -> NeH+ + H proton-transfer reaction
Authors: P. Gamallo, F. Huarte-Larranaga, M. González
JOURNAL OF PHYSICAL CHEMISTRY A, 117 (2013) 5393-5400
https://doi.org/10.1021/jp402400gElementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface
Authors: P. Gamallo, R. Sayós
JOURNAL OF PHYSICAL CHEMISTRY C, 117 (2013) 5831-5839
https://doi.org/10.1021/jp4002675Performance analysis of two quantum reaction dynamics codes: time-dependent and time-independent strategies
Authors: P. Gamallo, M. González, F. Huarte-Larranaga
PROCEDIA COMPUTER SCIENCE, 18 (2013) 835-844
https://doi.org/10.1016/j.procs.2013.05.248Theoretical study of the dynamics and kinetics of the O + CS -> CO + S chemical laser reaction, where CO shows a very high vibrational excitation
Authors: P. Gamallo, R. Francia, R. Martínez, R. Sayós, M. González
JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 11783-11795
https://doi.org/10.1021/jp306218zDynamics of the oxygen molecules scattered from the graphite (0001) surface and comparison with experimental data
Authors: V. Morón, L. Martin-Gondre, P. Gamallo, R. Sayós
JOURNAL OF PHYSICAL CHEMISTRY C, 116 (2012) 21482-21488
https://doi.org/10.1021/jp3076996Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface
Authors: V. Morón, L. Martin-Gondre, P. Gamallo, R. Sayós
JOURNAL OF PHYSICAL CHEMISTRY C, 116 (2012) 13092-13103
https://doi.org/10.1021/jp300904pClassical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
Authors: V. Morón, L. Martin-Gondre, C. Crespos, P. Larregaray, P. Gamallo, R. Sayós
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 990 (2012) 132-143
https://doi.org/10.1016/j.comptc.2012.01.030Quantum mechanical and quasiclassical Born-Oppenheimer dynamics of the reaction N2(X1Sigma+g) + O(3P) -> N(4S) + NO(X2Pi) on the N2O (a)3A'' and (b)3A' surfaces
Authors: S. Akpinar, I. Armenise, P. Defazio, F. Esposito, P. Gamallo, C. Petrongolo, R. Sayós
CHEMICAL PHYSICS, 398 (2012) 81-89
https://doi.org/10.1016/j.chemphys.2011.05.005Nonadiabatic dynamics of O(1D) + N2(X1Sigma+g) -> O(3P) + N2(X1Sigma+g) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects
Authors: P. Defazio, P. Gamallo, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 136 (2012) 054308
https://doi.org/10.1063/1.3682467Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surface
Authors: P. Gamallo, M. Rutigliano, S. Orlandini, M. Cacciatore, R. Sayós
AIP Conference Proceedings, 1501 (2012) 1129
https://doi.org/10.1063/1.4769668Adiabatic Quantum Dynamics of CH(X2Pi) + H(2S) Reactions on the CH2(X3A'') Surface and Role of the Excited Electronic States
Authors: P. Gamallo, P. Defazio, S. Akpinar, C. Petrongolo
JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 8291-8296
https://doi.org/10.1021/jp304125mTime dependent quantum dynamics study of the Ne + H2+(v0=0-4, j0=1) -> NeH+ + H proton transfer reaction, including the Coriolis coupling. A system with oscillatory cross sections
Authors: P. Gamallo, P. Defazio, M. González
JOURNAL OF PHYSICAL CHEMISTRY A, 115 (2011) 11525-11530
https://doi.org/10.1021/jp206565nDFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface
Authors: V. Morón, P. Gamallo, R. Sayós
THEORETICAL CHEMISTRY ACCOUNTS, 128 (2011) 683-694
https://doi.org/10.1007/s00214-010-0798-3Quantum dynamics of Renner-Teller and isotopic effects in NH(a1Delta) + D(2S) reactions
Authors: P. Defazio, P. Gamallo, S. Akpinar, C. Petrongolo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (2011) 8470-8474
https://doi.org/10.1039/c0cp02233kRecombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a beta-cristobalite (001) surface
Authors: V. Morón, P. Gamallo, L. Martin-Gondre, C. Crespos, P. Larregaray, R. Sayós
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (2011) 17494-17504
https://doi.org/10.1039/c1cp20828dRenner-Teller quantum dynamics of NH(a1Delta) + H reactions on the NH2 A2A1 and X2B1 coupled surfaces
Authors: P. Defazio, P. Gamallo, M. González, C. Petrongolo
JOURNAL OF PHYSICAL CHEMISTRY A, 114 (2010) 9749-9754
https://doi.org/10.1021/jp102079nQuasiclassical dynamics and kinetics of the N + NO -> N2 + O, NO + N atmospheric reactions
Authors: P. Gamallo, R. Martínez, R. Sayós, M. González
JOURNAL OF CHEMICAL PHYSICS, 132 (2010) 144304
https://doi.org/10.1063/1.3364867Quantum dynamics of the C(1D)+HD and C(1D)+n-D2 reactions on the a1A' and b1A'' surfaces
Authors: P. Defazio, P. Gamallo, M. González, S. Akpinar, B. Bussery-Honvault, P. Honvault, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 132 (2010) 104306
https://doi.org/10.1063/1.3342061Born-Oppenheimer and Renner-Teller coupled-channel quantum dynamics of the N(2D)+HD reactions
Authors: P. Gamallo, P. Defazio
JOURNAL OF CHEMICAL PHYSICS, 131 (2009) 044320
https://doi.org/10.1063/1.3190329Renner-Teller coupled-channel dynamics of the N(2D)+H2 reaction and the role of the NH2 A2A1 electronic state
Authors: P. Gamallo, P. Defazio, M. González, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 129 (2008) 244307
https://doi.org/10.1063/1.3046882Quantum dynamics of NH(a1Delta)+H reactions on the NH2 A 2A1 surface
Authors: S. Akpinar, P. Defazio, P. Gamallo, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 129 (2008) 174307
https://doi.org/10.1063/1.3005653A density functional theory study of atomic oxygen and nitrogen adsorption over alpha-alumina (0001)
Authors: P. Gamallo, R. Sayós
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (2007) 5112-5120
http://doi.org/10.1039/b705452aQuantum real wave-packet dynamics of the N(4S)+NO(X2Pi) -> N2(X1Sigma+g)+O(3P) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions
Authors: P. Gamallo, R. Sayós, M. González, C. Petrongolo, P. Defazio
JOURNAL OF CHEMICAL PHYSICS, 124 (2006) 174303
https://doi.org/10.1063/1.2186643Adsorption of atomic oxygen and nitrogen at beta-cristobalite(100): A density functional theory study
Authors: C. Arasa, P. Gamallo, R. Sayós
JOURNAL OF PHYSICAL CHEMISTRY B, 109 (2005) 14954-14964
https://doi.org/10.1021/jp044064yProduct distributions, rate constants, and mechanisms of LiH+H reactions
Authors: P. Defazio, C. Petrongolo, P. Gamallo, M. González
JOURNAL OF CHEMICAL PHYSICS, 122 (2005) 214303
https://doi.org/10.1063/1.1914765Quantum wave packet dynamics of the 13A'' N(4S)+NO(X2Pi) -> N2(X1Sigma+g)+O(3P) reaction
Authors: P. Gamallo, M. González, R. Sayós, C. Petrongolo
JOURNAL OF CHEMICAL PHYSICS, 119 (2003) 7156-7162
https://doi.org/10.1063/1.1606672Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(4S) plus NO(X2Pi) system
Authors: P. Gamallo, M. González, R. Sayós
JOURNAL OF CHEMICAL PHYSICS, 119 (2003) 2545-2556
https://doi.org/10.1063/1.1586251Ab initio study of the two lowest triplet potential energy surfaces involved in the N(4S)+NO(X2Pi) reaction
Authors: P. Gamallo, M. Gonzalez, R. Sayós
JOURNAL OF CHEMICAL PHYSICS , 118 (2003) 10602-10610
https://doi.org/10.1063/1.1574315