Alejandro Rivero Santamaria
Maître de conférences des universités
CNU : SECTION 30 - Milieux dilues et optique
Laboratoire / équipe
Publications
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"citationFull_s":"Samuel del Fré, Gilberto A. Alou Angulo, Maurice Monnerville, Alejandro Rivero Santamaría. Data-driven construction of machine-learning-based interatomic potentials for gas-surface scattering dynamics: the case of NO on graphite. 2026. <a target=\"_blank\" href=\"https://hal.science/hal-05561421v1\">⟨hal-05561421⟩</a>",
"title_s":["Data-driven construction of machine-learning-based interatomic potentials for gas-surface scattering dynamics: the case of NO on graphite"],
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"title_s":["Deep Potential-Driven Molecular Dynamics of CO Ice Analogues : Investigating Desorption Following Vibrational Excitation"],
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"citationRef_s":"<i>92e Congrès de l'Acfas</i>, May 2025, Montréal (Québec), Canada",
"citationFull_s":"Alejandro Rivero Santamaría, Samuel del Fré, Gilberto Alou Angulo, Maxime Infuso, Denis Duflot, et al.. Theoretical Approaches to Astrophysical and Atmospheric High-Dimensional Systems: Combining Ab Initio Molecular Dynamics with Machine Learning-Based PES.. <i>92e Congrès de l'Acfas</i>, May 2025, Montréal (Québec), Canada. <a target=\"_blank\" href=\"https://hal.science/hal-05125226v1\">⟨hal-05125226⟩</a>",
"title_s":["Theoretical Approaches to Astrophysical and Atmospheric High-Dimensional Systems: Combining Ab Initio Molecular Dynamics with Machine Learning-Based PES.","Approches théoriques des systèmes astrophysiques et atmosphériques de haute dimension : combinaison de la dynamique moléculaire ab initio avec des surfaces d'énergie potentielle basées sur l'apprentissage automatique."],
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"citationRef_s":"<i>QuantumChemPhys Transborder Lab Meeting</i>, Nov 2024, Bayonne, France",
"citationFull_s":"Alejandro Rivero Santamaría, Gilberto Alou Angulo, Céline Toubin, Maurice Monnerville. Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (O-HOPG). <i>QuantumChemPhys Transborder Lab Meeting</i>, Nov 2024, Bayonne, France. <a target=\"_blank\" href=\"https://hal.science/hal-05243512v1\">⟨hal-05243512⟩</a>",
"title_s":["Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (O-HOPG)"],
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"citationRef_s":"<i>The Journal of Chemical Physics</i>, 2024, 161 (18), pp.184306. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0230819\">⟨10.1063/5.0230819⟩</a>",
"citationFull_s":"Antoine Hacquard, Romain Basalgète, Samuel del Fré, Jozef Rakovský, Alenjandro Rivero Santamaria, et al.. Photodesorption of CO ices: Rotational and translational energy distributions. <i>The Journal of Chemical Physics</i>, 2024, 161 (18), pp.184306. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0230819\">⟨10.1063/5.0230819⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04786845v1\">⟨hal-04786845⟩</a>",
"title_s":["Photodesorption of CO ices: Rotational and translational energy distributions"],
"authFullName_s":["Antoine Hacquard","Romain Basalgète","Samuel del Fré","Jozef Rakovský","Alenjandro Rivero Santamaria","Ferdinand Benoit","Xavier Michaut","Géraldine Féraud","Mathieu Bertin","Maurice Monnerville","Jean-Hugues Fillion"],
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"citationFull_s":"Gilberto Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin, Maurice Monnerville. Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite. <i>Journal of Physical Chemistry C</i>, 2024, 128 (42), pp.17894-17904. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.4c03961\">⟨10.1021/acs.jpcc.4c03961⟩</a>. <a target=\"_blank\" href=\"https://lilloa.hal.science/hal-04629324v1\">⟨hal-04629324⟩</a>",
"title_s":["Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite"],
"authFullName_s":["Gilberto Alou Angulo","Alejandro Rivero Santamaría","Céline Toubin","Maurice Monnerville"],
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"citationRef_s":"<i>Molecular-Level Understanding of Atmospheric Aerosols</i>, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024",
"citationFull_s":"Gilberto Alou, Alejandro Rivero Santamaría, Céline Toubin, Maurice Monnerville. Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations. <i>Molecular-Level Understanding of Atmospheric Aerosols</i>, Apr 2024, Cargèse, France. <a target=\"_blank\" href=\"https://muoaa2024.sciencesconf.org/\"></a>, 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04526158v1\">⟨hal-04526158⟩</a>",
"title_s":["Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations"],
"authFullName_s":["Gilberto Alou","Alejandro Rivero Santamaría","Céline Toubin","Maurice Monnerville"],
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"citationFull_s":"Alejandro Rivero Santamaría, Mario Piris. Time evolution of natural orbitals in ab initio molecular dynamics. <i>The Journal of Chemical Physics</i>, 2024, 160 (7), <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0188491\">⟨10.1063/5.0188491⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04491144v1\">⟨hal-04491144⟩</a>",
"title_s":["Time evolution of natural orbitals in ab initio molecular dynamics"],
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"title_s":["Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized High Oriented Pyrolytic Graphite"],
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"citationRef_s":"<i>Physical Review Letters</i>, 2023, 131 (23), pp.238001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.131.238001\">⟨10.1103/PhysRevLett.131.238001⟩</a>",
"citationFull_s":"Samuel del Fré, Alejandro Rivero Santamaría, Denis Duflot, Romain Basalgète, Géraldine Féraud, et al.. Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted. <i>Physical Review Letters</i>, 2023, 131 (23), pp.238001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.131.238001\">⟨10.1103/PhysRevLett.131.238001⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04364305v1\">⟨hal-04364305⟩</a>",
"title_s":["Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted"],
"authFullName_s":["Samuel del Fré","Alejandro Rivero Santamaría","Denis Duflot","Romain Basalgète","Géraldine Féraud","Mathieu Bertin","Jean-Hugues Fillion","Maurice Monnerville"],
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"citationRef_s":"<i>Biennial conference of the National Program \"Physics and Chemistry of the Interstellar Medium\" (PCMI)</i>, Oct 2022, Paris, France",
"citationFull_s":"Samuel del Fré, Alejandro Rivero Santamaría, Céline Toubin, Denis Duflot, Maurice Monnerville. Theoretical study of the vibrational energy redistribution in CO and CO: N<sub>2</sub> aggregates. <i>Biennial conference of the National Program \"Physics and Chemistry of the Interstellar Medium\" (PCMI)</i>, Oct 2022, Paris, France. <a target=\"_blank\" href=\"https://hal.science/hal-03767811v1\">⟨hal-03767811⟩</a>",
"title_s":["Theoretical study of the vibrational energy redistribution in CO and CO: N<sub>2</sub> aggregates"],
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"citationFull_s":"Samuel del Fré, Alejandro Rivero Santamaría, Céline Toubin, Denis Duflot, Maurice Monnerville. Étude théorique de la redistribution de l’énergie vibrationnelle dans des agrégats de CO. <i>Rencontres des Chimistes Théoriciens Francophones (RCTF 2022)</i>, Jun 2022, Bordeaux, France. <a target=\"_blank\" href=\"https://rctf2022.sciencesconf.org/\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03706668v1\">⟨hal-03706668⟩</a>",
"title_s":["Étude théorique de la redistribution de l’énergie vibrationnelle dans des agrégats de CO"],
"authFullName_s":["Samuel del Fré","Alejandro Rivero Santamaría","Céline Toubin","Denis Duflot","Maurice Monnerville"],
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"citationFull_s":"Samuel del Fré, Alejandro Rivero Santamaría, Céline Toubin, Denis Duflot, Maurice Monnerville. Theoretical studies of photodesorption of molecular interstellar ices. <i>Journées plénières 2022 du GDR EMIE</i>, Jun 2022, Dunkerque, France. <a target=\"_blank\" href=\"https://emie2022.sciencesconf.org\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03695134v1\">⟨hal-03695134⟩</a>",
"title_s":["Theoretical studies of photodesorption of molecular interstellar ices"],
"authFullName_s":["Samuel del Fré","Alejandro Rivero Santamaría","Céline Toubin","Denis Duflot","Maurice Monnerville"],
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"citationRef_s":"<i>Journal of Physical Chemistry A</i>, 2021, 125 (12), pp.2588-2600. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.1c00835\">⟨10.1021/acs.jpca.1c00835⟩</a>",
"citationFull_s":"Alejandro Rivero Santamaría, Maximiliano Ramos, Maite Alducin, Heriberto Fabio Busnengo, Ricardo Díez Muiño, et al.. High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O<sub>2</sub> Scattering from Highly Oriented Pyrolytic Graphite. <i>Journal of Physical Chemistry A</i>, 2021, 125 (12), pp.2588-2600. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.1c00835\">⟨10.1021/acs.jpca.1c00835⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04087329v1\">⟨hal-04087329⟩</a>",
"title_s":["High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O<sub>2</sub> Scattering from Highly Oriented Pyrolytic Graphite"],
"authFullName_s":["Alejandro Rivero Santamaría","Maximiliano Ramos","Maite Alducin","Heriberto Fabio Busnengo","Ricardo Díez Muiño","J. Iñaki Juaristi"],
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"citationRef_s":"<i>Journal of Physical Chemistry C</i>, 2019, 123 (51), pp.31094-31102. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b09774\">⟨10.1021/acs.jpcc.9b09774⟩</a>",
"citationFull_s":"Alejandro Rivero Santamaría, Maite Alducin, Ricardo Díez Muiño, J. Iñaki Juaristi. Ab Initio Molecular Dynamics Study of Alignment-Resolved O 2 Scattering from Highly Oriented Pyrolytic Graphite. <i>Journal of Physical Chemistry C</i>, 2019, 123 (51), pp.31094-31102. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b09774\">⟨10.1021/acs.jpcc.9b09774⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04087337v1\">⟨hal-04087337⟩</a>",
"title_s":["Ab Initio Molecular Dynamics Study of Alignment-Resolved O 2 Scattering from Highly Oriented Pyrolytic Graphite"],
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"citationFull_s":"Alejandro Rivero Santamaría, Pascal Larregaray, Laurent Bonnet, Fabrice Dayou, Maurice Monnerville. The Intricate Dynamics of the Si(<sup>3</sup>P) + OH(X<sup>2</sup>Π) Reaction. <i>Journal of Physical Chemistry A</i>, 2019, 123 (36), pp.7683-7692. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.9b04699\">⟨10.1021/acs.jpca.9b04699⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02321818v2\">⟨hal-02321818v2⟩</a>",
"title_s":["The Intricate Dynamics of the Si(<sup>3</sup>P) + OH(X<sup>2</sup>Π) Reaction"],
"authFullName_s":["Alejandro Rivero Santamaría","Pascal Larregaray","Laurent Bonnet","Fabrice Dayou","Maurice Monnerville"],
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"citationFull_s":"Alejandro Rivero Santamaría, Eric Michoulier, Denis Duflot, Céline Toubin, Maurice Monnerville. Theoretical study of Cl<sub>2</sub>-H<sub>2</sub>O interaction. <i>Réunion WP1 CLIMIBIO</i>, Jun 2017, Lille, France. <a target=\"_blank\" href=\"http://climibio.univ-lille.fr/communication/agenda\"></a>, 2017. <a target=\"_blank\" href=\"https://hal.science/hal-01536231v1\">⟨hal-01536231⟩</a>",
"title_s":["Theoretical study of Cl<sub>2</sub>-H<sub>2</sub>O interaction"],
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"citationFull_s":"Alejandro Rivero Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville. Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants. <i>Journal of Physical Chemistry A</i>, 2017, 121, pp.1675-1685. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpca.7b00174\">⟨10.1021/acs.jpca.7b00174⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01467952v1\">⟨hal-01467952⟩</a>",
"title_s":["Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants"],
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"title_s":["Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants"],
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"title_s":["Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H reaction: Cross Sections and Rate Constants"],
"authFullName_s":["Alejandro Rivero Santamaría","Fabrice Dayou","Maurice Monnerville"],
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"citationRef_s":"<i>12th workshop on Quantum Reactive Scattering (QRS12)</i>, Oct 2014, Oaxaca, Mexico",
"citationFull_s":"Fabrice Dayou, Alejandro Rivero Santamaría, Denis Duflot, Maurice Monnerville, Jesus Rubayo-Soneira. Theoretical study of the Si + OH → SiO + H reaction. <i>12th workshop on Quantum Reactive Scattering (QRS12)</i>, Oct 2014, Oaxaca, Mexico. <a target=\"_blank\" href=\"https://hal.science/hal-01654220v1\">⟨hal-01654220⟩</a>",
"title_s":["Theoretical study of the Si + OH → SiO + H reaction"],
"authFullName_s":["Fabrice Dayou","Alejandro Rivero Santamaría","Denis Duflot","Maurice Monnerville","Jesus Rubayo-Soneira"],
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"citationRef_s":"<i>Chemical Physics Letters</i>, 2014, 610-611, pp.335. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cplett.2014.07.011\">⟨10.1016/j.cplett.2014.07.011⟩</a>",
"citationFull_s":"Alejandro Rivero-Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville. Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction. <i>Chemical Physics Letters</i>, 2014, 610-611, pp.335. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cplett.2014.07.011\">⟨10.1016/j.cplett.2014.07.011⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01230998v1\">⟨hal-01230998⟩</a>",
"title_s":["Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction"],
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"citationRef_s":"<i>The Journal of Chemical Physics</i>, 2013, 139 (20), pp.204305. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.4832324\">⟨10.1063/1.4832324⟩</a>",
"citationFull_s":"Fabrice Dayou, Denis Duflot, Alejandro Rivero-Santamaría, Maurice Monnerville. A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction. <i>The Journal of Chemical Physics</i>, 2013, 139 (20), pp.204305. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.4832324\">⟨10.1063/1.4832324⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01231236v1\">⟨hal-01231236⟩</a>",
"title_s":["A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction"],
"authFullName_s":["Fabrice Dayou","Denis Duflot","Alejandro Rivero-Santamaría","Maurice Monnerville"],
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"citationRef_s":"<i>Workshop Processus physico-chimiques d’intérêt astrophysique : la chimie de l’azote</i>, Jun 2013, St Florent, France",
"citationFull_s":"Alejandro Rivero Santamaría, Jesus Rubayo-Soneira, Fabrice Dayou, Maurice Monnerville. Classical and quantum theoretical studies of the Si + OH → SiO + H reaction. <i>Workshop Processus physico-chimiques d’intérêt astrophysique : la chimie de l’azote</i>, Jun 2013, St Florent, France. <a target=\"_blank\" href=\"https://hal.science/hal-01654233v1\">⟨hal-01654233⟩</a>",
"title_s":["Classical and quantum theoretical studies of the Si + OH → SiO + H reaction"],
"authFullName_s":["Alejandro Rivero Santamaría","Jesus Rubayo-Soneira","Fabrice Dayou","Maurice Monnerville"],
"halId_s":"hal-01654233",
"docType_s":"COMM",
"producedDateY_i":2013
},{
"citationRef_s":"<i>Physical Chemistry Chemical Physics</i>, 2011, 13 (18), pp.8136. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c0cp02662j\">⟨10.1039/c0cp02662j⟩</a>",
"citationFull_s":"A. Rivero-Santamaría, M. González-Martínez, T. González-Lezana, J. Rubayo-Soneira, P. Larrégaray, et al.. The O(1D) + H2 (X 1Σ+, v, j) → OH(X 2Π, v′, j′) + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works. <i>Physical Chemistry Chemical Physics</i>, 2011, 13 (18), pp.8136. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c0cp02662j\">⟨10.1039/c0cp02662j⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04087362v1\">⟨hal-04087362⟩</a>",
"title_s":["The O(1D) + H2 (X 1Σ+, v, j) → OH(X 2Π, v′, j′) + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works"],
"authFullName_s":["A. Rivero-Santamaría","M. González-Martínez","T. González-Lezana","J. Rubayo-Soneira","P. Larrégaray","Laurent Bonnet"],
"halId_s":"hal-04087362",
"docType_s":"ART",
"producedDateY_i":2011
}]
}
}