Publications

Comprehensive 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.3c05336

A 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.2023.1924

Thermodynamic, 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.2023.102459

Using 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.2022.120847

Effect 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/nano12101777

Heat 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.2022.107971

Novel 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.2021.118316

Zeolite-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.2021.101777

Acetylene-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.1c03166

Quantum 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.1c04654

Validation 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/CET2188207

Understanding 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.pdf

Interfacial 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.2020.114661

B₃₆ 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/s00706-020-02705-3

Transition 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.2020.110462

Non-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/d0cp02512g

Multiscale 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.0c01599

Effect 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.2020.01.046

Combining 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.2019.111795

The 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.2019.143927

Grazynes: 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.9b06942

Assessing 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.2019.112223

SABER 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/reire2018.11.220911

Immission 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/CET1870305

Energetic 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.2018.02.094

DFT-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.8b00938

Computational 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/B978-0-444-63965-3.50096-9

Functionalization 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.2017.05.028

Substrate-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/s00214-017-2117-8

DFT 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.2016.12.026

Nonadiabatic 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/c6cp07756k

Dynamics 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/c6cp08538e

General 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.25518

Computational 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.2017.07.013

Optimal 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.2017.03.007

Unexpectedly 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/c5cp06863k

First-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.2015.10.043

New 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/10.2436/20.2003.01.71

Atomic 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/10.1088/0963-0252/25/3/033004

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

Authors: H. Prats, P. Gamallo, F. Illas, R. Sayós

JOURNAL OF CATALYSIS, 342 (2016) 75-83

https://doi.org/10.1016/j.jcat.2016.07.013

Kinetic 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.2015.10.029

Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(³P) + H₂⁺(X²Sigma_g⁺) collisions

P. Gamallo, P. Defazio, M. González, M. Paniagua, C. Petrongolo

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 (2015) 23392-23402

https://doi.org/10.1039/c5cp03451e

Born-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.5b08891

Use 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/s10098-013-0679-2

Molecular 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/10.2174/1876534301407010048

Quantum 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/jp5023289

A 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/10.1088/0963-0252/23/4/045016

Potential 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/c4cp02631d

Understanding 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/c3cp55258f

ReaxFF 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/s00894-014-2160-5

Conical-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/10.1063/1.4819355

Resonances 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/jp402400g

Elementary 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/jp4002675

Performance 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.2013.05.248

Theoretical 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/jp306218z

Dynamics 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/jp3076996

Quasiclassical 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/jp300904p

Classical 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.2012.01.030

Quantum 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.2011.05.005

Nonadiabatic 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/10.1063/1.3682467

Molecular 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/10.1063/1.4769668

Adiabatic 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/jp304125m

Time 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/jp206565n

DFT 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/s00214-010-0798-3

Quantum 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/c0cp02233k

Recombination 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/c1cp20828d

Renner-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/jp102079n

Quasiclassical 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/10.1063/1.3364867

Quantum 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/10.1063/1.3342061

Born-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/10.1063/1.3190329

Renner-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/10.1063/1.3046882

Quantum 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/10.1063/1.3005653

A 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/b705452a

Quantum 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/10.1063/1.2186643

Adsorption 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/jp044064y

Product 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/10.1063/1.1914765

Quantum 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/10.1063/1.1606672

Ab 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/10.1063/1.1586251

Ab 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