ALEJANDRO RIVERO SANTAMARIA

Publications

Pré-publication, Document de travail (1)

Data-driven construction of machine-learning-based interatomic potentials for gas-surface scattering dynamics: the case of NO on graphite Samuel del Fré,Gilberto A. Alou Angulo,Maurice Monnerville,Alejandro Rivero Santamaría 2026 Pré-publication, Document de travail hal-05561421v1

Article dans une revue (12)

Deep Potential-Driven Molecular Dynamics of CO Ice Analogues : Investigating Desorption Following Vibrational Excitation Maxime Infuso,Samuel Del Fré,Gilberto A Alou,Mathieu Bertin,Jean-Hugues Fillionet al. The Journal of Chemical Physics, 2025, 163, pp.084303. ⟨10.1063/5.0285103⟩ Article dans une revue hal-05111723v1
Time evolution of natural orbitals in ab initio molecular dynamics Alejandro Rivero Santamaría,Mario Piris The Journal of Chemical Physics, 2024, 160 (7), ⟨10.1063/5.0188491⟩ Article dans une revue hal-04491144v1
Photodesorption of CO ices: Rotational and translational energy distributions Antoine Hacquard,Romain Basalgète,Samuel del Fré,Jozef Rakovský,Alenjandro Rivero Santamariaet al. The Journal of Chemical Physics, 2024, 161 (18), pp.184306. ⟨10.1063/5.0230819⟩ Article dans une revue hal-04786845v1
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite Gilberto Alou Angulo,Alejandro Rivero Santamaría,Céline Toubin,Maurice Monnerville Journal of Physical Chemistry C, 2024, 128 (42), pp.17894-17904. ⟨10.1021/acs.jpcc.4c03961⟩ Article dans une revue hal-04629324v1
Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted Samuel del Fré,Alejandro Rivero Santamaría,Denis Duflot,Romain Basalgète,Géraldine Féraudet al. Physical Review Letters, 2023, 131 (23), pp.238001. ⟨10.1103/PhysRevLett.131.238001⟩ Article dans une revue hal-04364305v1
High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O&lt;sub&gt;2&lt;/sub&gt; Scattering from Highly Oriented Pyrolytic Graphite Alejandro Rivero Santamaría,Maximiliano Ramos,Maite Alducin,Heriberto Fabio Busnengo,Ricardo Díez Muiñoet al. Journal of Physical Chemistry A, 2021, 125 (12), pp.2588-2600. ⟨10.1021/acs.jpca.1c00835⟩ Article dans une revue hal-04087329v1
Ab Initio Molecular Dynamics Study of Alignment-Resolved O 2 Scattering from Highly Oriented Pyrolytic Graphite Alejandro Rivero Santamaría,Maite Alducin,Ricardo Díez Muiño,J. Iñaki Juaristi Journal of Physical Chemistry C, 2019, 123 (51), pp.31094-31102. ⟨10.1021/acs.jpcc.9b09774⟩ Article dans une revue hal-04087337v1
The Intricate Dynamics of the Si(&lt;sup&gt;3&lt;/sup&gt;P) + OH(X&lt;sup&gt;2&lt;/sup&gt;Π) Reaction Alejandro Rivero Santamaría,Pascal Larregaray,Laurent Bonnet,Fabrice Dayou,Maurice Monnerville Journal of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. ⟨10.1021/acs.jpca.9b04699⟩ Article dans une revue hal-02321818v2
Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants Alejandro Rivero Santamaría,Fabrice Dayou,Jesus Rubayo-Soneira,Maurice Monnerville Journal of Physical Chemistry A, 2017, 121, pp.1675-1685. ⟨10.1021/acs.jpca.7b00174⟩ Article dans une revue hal-01467952v1
Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction Alejandro Rivero-Santamaría,Fabrice Dayou,Jesus Rubayo-Soneira,Maurice Monnerville Chemical Physics Letters, 2014, 610-611, pp.335. ⟨10.1016/j.cplett.2014.07.011⟩ Article dans une revue hal-01230998v1
A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction Fabrice Dayou,Denis Duflot,Alejandro Rivero-Santamaría,Maurice Monnerville The Journal of Chemical Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩ Article dans une revue hal-01231236v1
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 A. Rivero-Santamaría,M. González-Martínez,T. González-Lezana,J. Rubayo-Soneira,P. Larrégarayet al. Physical Chemistry Chemical Physics, 2011, 13 (18), pp.8136. ⟨10.1039/c0cp02662j⟩ Article dans une revue hal-04087362v1

Communication dans un congrès (7)

Theoretical Approaches to Astrophysical and Atmospheric High-Dimensional Systems: Combining Ab Initio Molecular Dynamics with Machine Learning-Based PES. Alejandro Rivero Santamaría,Samuel del Fré,Gilberto Alou Angulo,Maxime Infuso,Denis Duflotet al. 92e Congrès de l'Acfas, May 2025, Montréal (Québec), Canada Communication dans un congrès hal-05125226v1
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite (O-HOPG) Alejandro Rivero Santamaría,Gilberto Alou Angulo,Céline Toubin,Maurice Monnerville QuantumChemPhys Transborder Lab Meeting, Nov 2024, Bayonne, France Communication dans un congrès hal-05243512v1
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized High Oriented Pyrolytic Graphite Alejandro Rivero Santamaría,Gilberto Alou,Céline Toubin,Maurice Monnerville Workshop on Quo vadis theoretical modeling of gas-phase reactions: applications in atmospheric chemistry and climate change, Université de Montpellier, Jun 2023, Montpellier, France Communication dans un congrès hal-04400362v1
Theoretical study of the vibrational energy redistribution in CO and CO: N&lt;sub&gt;2&lt;/sub&gt; aggregates Samuel del Fré,Alejandro Rivero Santamaría,Céline Toubin,Denis Duflot,Maurice Monnerville Biennial conference of the National Program "Physics and Chemistry of the Interstellar Medium" (PCMI), Oct 2022, Paris, France Communication dans un congrès hal-03767811v1
Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H reaction: Cross Sections and Rate Constants Alejandro Rivero Santamaría,Fabrice Dayou,Maurice Monnerville AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France Communication dans un congrès hal-01654249v1
Theoretical study of the Si + OH → SiO + H reaction Fabrice Dayou,Alejandro Rivero Santamaría,Denis Duflot,Maurice Monnerville,Jesus Rubayo-Soneira 12th workshop on Quantum Reactive Scattering (QRS12), Oct 2014, Oaxaca, Mexico Communication dans un congrès hal-01654220v1
Classical and quantum theoretical studies of the Si + OH → SiO + H reaction Alejandro Rivero Santamaría,Jesus Rubayo-Soneira,Fabrice Dayou,Maurice Monnerville Workshop Processus physico-chimiques d’intérêt astrophysique : la chimie de l’azote, Jun 2013, St Florent, France Communication dans un congrès hal-01654233v1

Poster de conférence (5)

Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations Gilberto Alou,Alejandro Rivero Santamaría,Céline Toubin,Maurice Monnerville Molecular-Level Understanding of Atmospheric Aerosols, Apr 2024, Cargèse, France. , 2024 Poster de conférence hal-04526158v1
Theoretical studies of photodesorption of molecular interstellar ices Samuel del Fré,Alejandro Rivero Santamaría,Céline Toubin,Denis Duflot,Maurice Monnerville Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France. , 2022 Poster de conférence hal-03695134v1
Étude théorique de la redistribution de l’énergie vibrationnelle dans des agrégats de CO Samuel del Fré,Alejandro Rivero Santamaría,Céline Toubin,Denis Duflot,Maurice Monnerville Rencontres des Chimistes Théoriciens Francophones (RCTF 2022), Jun 2022, Bordeaux, France. , 2022 Poster de conférence hal-03706668v1
Theoretical study of Cl&lt;sub&gt;2&lt;/sub&gt;-H&lt;sub&gt;2&lt;/sub&gt;O interaction Alejandro Rivero Santamaría,Eric Michoulier,Denis Duflot,Céline Toubin,Maurice Monnerville Réunion WP1 CLIMIBIO, Jun 2017, Lille, France. , 2017 Poster de conférence hal-01536231v1
Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants Alejandro Rivero Santamaría,Fabrice Dayou,Maurice Monnerville AstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. , 2016 Poster de conférence hal-01486234v1