Quantum Chemistry on Interstellar Grains

Información del proyecto

QUANTUMGRAIN

Identificador del acuerdo de subvención: 865657

DOI

10.3030/865657

Fecha de la firma de la CE 24 Febrero 2020

Fecha de inicio 1 Septiembre 2020

Fecha de finalización 31 Diciembre 2025

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 890 731,25

Aportación de la UE

€ 1 890 731,25

Coordinado por

UNIVERSITAT AUTONOMA DE BARCELONA
Spain

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

Open Research Data Pilot (1)

Data Management Plan

Report on the Open Research Data to be managed and delivered by the project.

Publicaciones

Peer reviewed articles (46)

Mechanical properties of minerals in lunar and <scp>HED</scp> meteorites from nanoindentation testing: Implications for space mining

Autores: Eloy Peña‐Asensio, Josep M. Trigo‐Rodríguez, Jordi Sort, Jordi Ibáñez-Insa, Albert Rimola
Publicado en: Meteoritics &amp; Planetary Science, Edición 59, 2024, Página(s) 1297-1313, ISSN 1086-9379
Editor: Meteoritical Society
DOI: 10.1111/maps.14148

Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains

Autores: Joan Enrique-Romero; Cecilia Ceccarelli; Albert Rimola; Dimitrios Skouteris; Nadia Balucani; Piero Ugliengo
Publicado en: Astronomy & Astrophysics, Edición volume 655, 2021, ISSN 1432-0746
Editor: EDP Sciences
DOI: 10.1051/0004-6361/202141531

Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces

Autores: Eric Mates-Torres, Albert Rimola
Publicado en: Journal of Applied Crystallography, Edición 57, 2024, Página(s) 503-508, ISSN 1600-5767
Editor: Wiley online
DOI: 10.1107/s1600576724001286

Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study

Autores: Stefano Ferrero, Stefano Pantaleone, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, and Albert Rimola
Publicado en: The Astrophysical Journal, Edición Volume 944, 2023, ISSN 1538-4357
Editor: IOP Publishing
DOI: 10.3847/1538-4357/acae8e

Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations

Autores: Stefano Ferrero , Cecilia Ceccarelli , Piero Ugliengo , Mariona Sodupe and Albert Rimola
Publicado en: The Astrophysical Journal, Edición volume 951, 2023, ISSN 1538-4357
Editor: IOP Science
DOI: 10.3847/1538-4357/acd192

Exploring Forsterite Surface Catalysis in HCN Polymerization: Computational Insights for Astrobiology and Prebiotic Chemistry

Autores: Niccolò Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Publicado en: ACS Earth and Space Chemistry, Edición 9, 2025, Página(s) 303-313, ISSN 2472-3452
Editor: ACS PUBLICATIONS
DOI: 10.1021/acsearthspacechem.4c00282

From impact refugees to deterritorialized states: Foresighting extreme legal-policy cases in asteroid impact scenarios

Autores: Elisa Simó; Eloy Peña-Asensio
Publicado en: Acta Astronautica, Edición Vol. 192, 2022, ISSN 1879-2030
Editor: Academy of Astronautics
DOI: 10.1016/j.actaastro.2021.12.015

Reactivity of chondritic meteorites under H2-rich atmospheres: formation of H2S

Autores: V Cabedo, G Pareras, J Allitt, A Rimola, J Llorca, H H P Yiu, M R S McCoustra
Publicado en: Monthly Notices of the Royal Astronomical Society, Edición 535, 2024, Página(s) 2714-2723, ISSN 0035-8711
Editor: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stae2520

Non-energetic Formation of Ethanol via CCH Reaction with Interstellar H2O Ices. A Computational Chemistry Study

Autores: Jessica Perrero; Joan Enrique-Romero; Berta Martínez-Bachs; Cecilia Ceccarelli; Nadia Balucani; Piero Ugliengo; Albert Rimola
Publicado en: ACS Earth and Space Chemistry journal, Edición 6(3), 2022, ISSN 2472-3452
Editor: AMERICAN CHEMICAL SOCIETY
DOI: 10.1021/acsearthspacechem.1c00369

Computational Study on the Water Corrosion Process at Schreibersite (Fe₂NiP) Surfaces: from Phosphide to Phosphates

Autores: Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Publicado en: ACS Earth and Space Chemistry, Edición 7, 2023, Página(s) 2050-2061, ISSN 2472-3452
Editor: ACS Publications
DOI: 10.1021/acsearthspacechem.3c00167

Does Processing or Formation of Water Ice Mantles Affect the Capacity of Nanosilicates to Be the Source of Anomalous Microwave Emission?

Autores: Joan Mariñoso Guiu; Stefano Ferrero; Macià Escatllar; Albert Rimola and Stefan T. Bromley
Publicado en: Frontiers in Astronomy and Space sciences, Edición Vol. 8, 2021, ISSN 2296-987X
Editor: Frontiers media
DOI: 10.3389/fspas.2021.676548

Deep machine learning for meteor monitoring: Advances with transfer learning and gradient-weighted class activation mapping

Autores: Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Pau Grèbol-Tomàs, David Regordosa-Avellana, Albert Rimola
Publicado en: Planetary and Space Science, Edición 238, 2024, Página(s) 105802, ISSN 0032-0633
Editor: Elsevier BV
DOI: 10.1016/j.pss.2023.105802

Formation of Interstellar Complex Organic Molecules on Water-rich Ices Triggered by Atomic Carbon Freezing

Autores: Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, Albert Rimola
Publicado en: The Astrophysical Journal, Edición 960, 2024, Página(s) 22, ISSN 0004-637X
Editor: University of Chicago Press
DOI: 10.3847/1538-4357/ad0547

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Autores: Marta Corno, Albert Rimola, Nadia Balucani and Piero Ugliengo
Publicado en: The Journal of Physical Chemistry C, Edición vol 126, 2022, Página(s) 2243–2252, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.1c09947

Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives

Autores: Albert Rimola; Stefano Ferrero; Aurèle Germain; Marta Corno; Piero Ugliengo
Publicado en: Minerals, Edición Vol 11, 2020, Página(s) 26, ISSN 2075-163X
Editor: MDPI
DOI: 10.3390/min11010026

Delivery of DART Impact Ejecta to Mars and Earth: Opportunity for Meteor Observations

Autores: Eloy Peña-Asensio, Michael Küppers, Josep M. Trigo-Rodríguez, Albert Rimola
Publicado en: The Planetary Science Journal, Edición 5, 2024, Página(s) 206, ISSN 2632-3338
Editor: IOP Publishing
DOI: 10.3847/psj/ad6b0f

The binding energy distribution of H2S: why it is not the major sulphur reservoir of the interstellar ices

Autores: Vittorio Bariosco, Stefano Pantaleone, Cecilia Ceccarelli, Albert Rimola, Nadia Balucani, Marta Corno, Piero Ugliengo
Publicado en: Monthly Notices of the Royal Astronomical Society, Edición 531, 2024, Página(s) 1371-1384, ISSN 0035-8711
Editor: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stae1210

Synthesis of urea on the surface of interstellar water ice clusters. A quantum chemical study

Autores: J. Perrero, A. Rimola
Publicado en: Icarus, Edición 410, 2024, Página(s) 115848, ISSN 0019-1035
Editor: Academic Press
DOI: 10.1016/j.icarus.2023.115848

Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations

Autores: Piero Ugliengo; Albert Rimola; Nadia Balucani; Cecilia Ceccarelli
Publicado en: International Journal of Molecular Sciences, Edición 23, 2022, ISSN 1422-0067
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23084252

Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study

Autores: Berta Martínez-Bachs, Albert Rimola
Publicado en: International Journal of Molecular Sciences, Edición 24, 2023, Página(s) 16824, ISSN 1422-0067
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242316824

Single-atom catalysis in space

Autores: G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
Publicado en: Astronomy &amp; Astrophysics, Edición 687, 2024, Página(s) A230, ISSN 0004-6361
Editor: Springer Verlag
DOI: 10.1051/0004-6361/202449378

H 2 Formation on Interstellar Grains and the Fate of Reaction Energy

Autores: Stefano Pantaleone; Joan Enrique-Romero; Cecilia Ceccarelli; Stefano Ferrero; Nadia Balucani; Albert Rimola; Piero Ugliengo
Publicado en: The Astrophysical journal, Edición volume 917, 2021, ISSN 1538-4357
Editor: IOP Publishing
DOI: 10.3847/1538-4357/ac0142

Quantum Mechanical Simulations of the Radical-Radical Chemistry on Icy Surfaces

Autores: Joan Enrique-Romero; Albert Rimola; Cecilia Ceccarelli; Piero Ugliengo; Nadia Balucani; Dimitrios Skouteris
Publicado en: The Astrophysical journal Suplement Series, Edición 259, 2022, ISSN 1538-4357
Editor: IOP Publishing
DOI: 10.3847/1538-4365/ac480e

Using fireball networks to track more frequent reentries: Falcon 9 upper-stage orbit determination from video recordings

Autores: Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Marco Langbroek, Albert Rimola, Antonio J. Robles
Publicado en: Astrodynamics, Edición 5, 2024, Página(s) 347-358, ISSN 2522-008X
Editor: Springer Nautre
DOI: 10.1007/s42064-021-0112-2

Formation of Interstellar Silicate Dust via Nanocluster Aggregation: Insights From Quantum Chemistry Simulations

Autores: Albert Rimola and Stefan T. Bromley
Publicado en: Frontiers in Astronomy and Space sciences, 2021, ISSN 2296-987X
Editor: Frontiers media
DOI: 10.3389/fspas.2021.659494

The Prebiotic Pathway from P-Bearing Iron Meteorites to Phosphates by DFT Modeling

Autores: Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Publicado en: ACS Earth and Space Chemistry, Edición 9, 2025, Página(s) 211-216, ISSN 2472-3452
Editor: ACS publications
DOI: 10.1021/acsearthspacechem.4c00321

Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide

Autores: Berta Martinez‐Bachs, Alexia Anguera‐Gonzalez, Gerard Pareras, Albert Rimola
Publicado en: ChemPhysChem, Edición 25, 2024, ISSN 1439-4235
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202400272

Water formation on interstellar silicates: the role of Fe²⁺/H₂ interactions in the O + H₂ → H₂O reaction

Autores: Albert Rimola; Christian Domínguez Dalmases; Marc Serra-Peralta
Publicado en: Physical Chemistry Chemical Physics, Edición 46, 2022, ISSN 1463-9084
Editor: Royal society of Chemistry
DOI: 10.1039/d2cp04051d

Binding energies of ethanol and ethylamine on interstellar water ices: synergy between theory and experiments

Autores: Jessica Perrero, Julie Vitorino, Emanuele Congiu, Piero Ugliengo, Albert Rimola, François Dulieu
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, Página(s) 18205-18222, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d4cp01934b

Accurate 3D fireball trajectory and orbit calculation using the 3D-firetoc automatic Python code

Autores: E. Peña-Asensio; E. Peña-Asensio; Josep M. Trigo-Rodríguez; Maria Gritsevich; Maria Gritsevich; Albert Rimola
Publicado en: Monthly Notices R. Astron. Soc., Edición volume 504, 2021, Página(s) 4829–4840, ISSN 1365-2966
Editor: Oxford university press
DOI: 10.1093/mnras/stab999

Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical

Autores: Jessica Perrero, et al
Publicado en: The Astrophysical journal, Edición Volume 938, 2022, ISSN 1538-4357
Editor: IOP publishing
DOI: 10.3847/1538-4357/ac9278

Acetaldehyde binding energies: a coupled experimental and theoretical study

Autores: S Ferrero, F Grieco, A-S Ibrahim Mohamed, F Dulieu, A Rimola, C Ceccarelli, C Nervi, M Minissale, P Ugliengo
Publicado en: Monthly Notices of the Royal Astronomical Society, Edición Volume 516, 2023, ISSN 1365-2966
Editor: The Royal Astronomical society
DOI: 10.1093/mnras/stac2358

Binding Energies and Vibrational Spectral Features of S_n Species on Amorphous Water-ice Mantles: A Quantum Mechanical Study

Autores: Jessica Perrero, Leire Beitia-Antero, Asunción Fuente, Piero Ugliengo, Albert Rimola
Publicado en: The Astrophysical Journal, Edición 971, 2024, Página(s) 36, ISSN 0004-637X
Editor: University of Chicago Press
DOI: 10.3847/1538-4357/ad5548

Quantum mechanical modeling of the grain-surface formation of acetaldehyde on H2O:CO dirty ice surfaces

Autores: Jessica Perrero, Piero Ugliengo, Cecilia Ceccarelli, Albert Rimola
Publicado en: Monthly Notices R. Astron. Soc., 2023, ISSN 1365-2966
Editor: The Royal Astronomical Society
DOI: 10.48550/arxiv.2308.06492

Olivine-catalyzed glycolaldehyde and sugar synthesis under aqueous conditions: Application to prebiotic chemistry

Autores: Vassilissa Vinogradoff, Vanessa Leyva, Eric Mates-Torres, Raphael Pepino, Grégoire Danger, Albert Rimola, Lauryane Cazals, Coline Serra, Robert Pascal, Cornelia Meinert
Publicado en: Earth and Planetary Science Letters, Edición 626, 2024, Página(s) 118558, ISSN 0012-821X
Editor: Elsevier BV
DOI: 10.1016/j.epsl.2023.118558

Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments

Autores: G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
Publicado en: Astronomy &amp; Astrophysics, Edición 680, 2023, Página(s) A57, ISSN 0004-6361
Editor: Springer Verlag
DOI: 10.1051/0004-6361/202347877

Oort cloud perturbations as a source of hyperbolic Earth impactors

Autores: Eloy Peña-Asensio, Jaakko Visuri, Josep M. Trigo-Rodríguez, Hector Socas-Navarro, Maria Gritsevich, Markku Siljama, Albert Rimola
Publicado en: Icarus, Edición 408, 2024, Página(s) 115844, ISSN 0019-1035
Editor: Academic Press
DOI: 10.1016/j.icarus.2023.115844

Orbital characterization of superbolides observed from space: dynamical association with near-Earth objects, meteoroid streams and identification of hyperbolic meteoroids

Autores: Eloy Peña-Asensio; Albert Rimola; Josep M. Trigo-Rodríguez
Publicado en: The Astronomical Journal, Edición Vol. 164, 2022, ISSN 1538-3881
Editor: IOP Publishing
DOI: 10.3847/1538-3881/ac75d2

Identifying meteorite droppers among the population of bright 'sporadic' bolides imaged by the Spanish Meteor Network during the spring of 2022

Autores: E Peña-Asensio; J M Trigo-Rodríguez; A Rimola; M Corretgé-Gilart; D Koschny
Publicado en: Monthly Notices R.Astron. Soc, 2023, ISSN 1365-2966
Editor: The Royal Astronomical Society
DOI: 10.48550/arxiv.2301.03515

Unraveling the Interface Chemistry between HCN and Cosmic Silicates by the Interplay of Infrared Spectroscopy and Quantum Chemical Modeling

Autores: Niccolò Bancone, Rosangela Santalucia, Stefano Pantaleone, Piero Ugliengo, Lorenzo Mino, Albert Rimola, Marta Corno
Publicado en: The Journal of Physical Chemistry C, Edición 128, 2024, Página(s) 15171-15178, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.4c03454

Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study

Autores: Niccolò Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Publicado en: Physical Chemistry Chemical Physics, Edición 25, 2024, Página(s) 26797-26812, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d3cp01459b

Theoretical modelling of the adsorption of neutral and charged sulphur-bearing species on to olivine nanoclusters

Autores: Jessica Perrero, Leire Beitia-Antero, Asunción Fuente, Piero Ugliengo, Albert Rimola
Publicado en: Monthly Notices of the Royal Astronomical Society, Edición 527, 2024, Página(s) 10697-10704, ISSN 0035-8711
Editor: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stad3896

Study of Fischer-Tropsch-type reactions on chondritic meteorites

Autores: Victoria Cabedo; Victoria Cabedo; Jordi Llorca; Josep M. Trigo-Rodríguez; Albert Rimola
Publicado en: Astronomy & Astrophysics, Edición volume 650, 2021, ISSN 1432-0746
Editor: EDP sciences
DOI: 10.1051/0004-6361/202039991

Machine learning applications on lunar meteorite minerals: From classification to mechanical properties prediction

Autores: Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Jordi Sort, Jordi Ibáñez-Insa, Albert Rimola
Publicado en: International Journal of Mining Science and Technology, Edición 34, 2024, Página(s) 1283-1292, ISSN 2095-2686
Editor: Elsevier
DOI: 10.1016/j.ijmst.2024.08.001

Interaction of HCO+ cations with interstellar negative grains.Quantum chemical investigation and astrophysical implications.

Autores: Albert Rimola, Cecilia Ceccarelli, Nadia Balucani and Piero Ugliengo
Publicado en: Frontiers in Astronomy and Space Sciences, Edición Vol 8, 2021, ISSN 2296-987X
Editor: Frontiers media
DOI: 10.3389/fspas.2021.655405

Binding Energies of N-bearing Species on Interstellar Water Ice Mantles by Quantum Chemical Calculations

Autores: Berta Martínez-Bachs, Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Albert Rimola
Publicado en: The Astrophysical Journal, Edición 969, 2024, Página(s) 63, ISSN 0004-637X
Editor: University of Chicago Press
DOI: 10.3847/1538-4357/ad47b6

Book chapters (3)

Ab initio Calculation of Binding Energies of Interstellar Sulphur-Containing Species on Crystalline Water Ice Models

Autores: Perrero, Jessica; Rimola, Albert; Corno, Marta; Ugliengo, Piero
Publicado en: Lecture Notes in Computer Science, Edición vol 12953, 2021, Página(s) 608-619, ISBN 978-3-030-86976-2
Editor: Springer
DOI: 10.1007/978-3-030-86976-2_41

An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models

Autores: Kakkar, H., Martínez-Bachs, B., Rimola, A.
Publicado en: Lecture Notes in Computer Science, Edición vol 13378, 2022, ISBN 978-3-031-10562-3
Editor: Springer
DOI: 10.1007/978-3-031-10562-3_21

Computational investigation on the thermodynamics of H2CO + NH2 NH2CHO + H on interstellar water ice surfaces

Autores: Berta Martínez-Bachs; Albert Rimola
Publicado en: Lecture Notes in Computer Science, Edición vol 12953, 2021, Página(s) 658-666, ISBN 978-3-030-86976-2
Editor: Springer
DOI: 10.1007/978-3-030-86976-2_45

Thesis and dissertations (1)

Surface chemistry of molecules of astrophysical interest: theory and simulations

Autores: Joan Enrique-Romero
Publicado en: Edición 1, 2022
Editor: zenodo
DOI: 10.5281/zenodo.5833988

Other (1)

Ab-Initio Computational Study on Fe2NiP schreibersite: Bulk and Surface Characterization

Autores: Stefano Pantaleone; Stefano Pantaleone; Marta Corno; Albert Rimola; Nadia Balucani; Nadia Balucani; Piero Ugliengo
Publicado en: ACS Earth and Space Chemistry, Edición 2021, 5, 2021, Página(s) 1741−1751, ISSN 2472-3452
Editor: ACS
DOI: 10.1021/acsearthspacechem.1c00083