Quantum Chemistry on Interstellar Grains

Project Information

QUANTUMGRAIN

Grant agreement ID: 865657

DOI

10.3030/865657

EC signature date 24 February 2020

Start date 1 September 2020

End date 31 December 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 890 731,25

EU contribution

€ 1 890 731,25

Coordinated by

UNIVERSITAT AUTONOMA DE BARCELONA
Spain

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Open Research Data Pilot (1)

Data Management Plan

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

Publications

Peer reviewed articles (46)

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

Author(s): Eloy Peña‐Asensio, Josep M. Trigo‐Rodríguez, Jordi Sort, Jordi Ibáñez-Insa, Albert Rimola
Published in: Meteoritics &amp; Planetary Science, Issue 59, 2024, Page(s) 1297-1313, ISSN 1086-9379
Publisher: Meteoritical Society
DOI: 10.1111/maps.14148

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

Author(s): Joan Enrique-Romero; Cecilia Ceccarelli; Albert Rimola; Dimitrios Skouteris; Nadia Balucani; Piero Ugliengo
Published in: Astronomy & Astrophysics, Issue volume 655, 2021, ISSN 1432-0746
Publisher: EDP Sciences
DOI: 10.1051/0004-6361/202141531

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

Author(s): Eric Mates-Torres, Albert Rimola
Published in: Journal of Applied Crystallography, Issue 57, 2024, Page(s) 503-508, ISSN 1600-5767
Publisher: Wiley online
DOI: 10.1107/s1600576724001286

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

Author(s): Stefano Ferrero, Stefano Pantaleone, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, and Albert Rimola
Published in: The Astrophysical Journal, Issue Volume 944, 2023, ISSN 1538-4357
Publisher: IOP Publishing
DOI: 10.3847/1538-4357/acae8e

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

Author(s): Stefano Ferrero , Cecilia Ceccarelli , Piero Ugliengo , Mariona Sodupe and Albert Rimola
Published in: The Astrophysical Journal, Issue volume 951, 2023, ISSN 1538-4357
Publisher: IOP Science
DOI: 10.3847/1538-4357/acd192

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

Author(s): Niccolò Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Published in: ACS Earth and Space Chemistry, Issue 9, 2025, Page(s) 303-313, ISSN 2472-3452
Publisher: ACS PUBLICATIONS
DOI: 10.1021/acsearthspacechem.4c00282

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

Author(s): Elisa Simó; Eloy Peña-Asensio
Published in: Acta Astronautica, Issue Vol. 192, 2022, ISSN 1879-2030
Publisher: Academy of Astronautics
DOI: 10.1016/j.actaastro.2021.12.015

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

Author(s): V Cabedo, G Pareras, J Allitt, A Rimola, J Llorca, H H P Yiu, M R S McCoustra
Published in: Monthly Notices of the Royal Astronomical Society, Issue 535, 2024, Page(s) 2714-2723, ISSN 0035-8711
Publisher: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stae2520

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

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

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

Author(s): Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Published in: ACS Earth and Space Chemistry, Issue 7, 2023, Page(s) 2050-2061, ISSN 2472-3452
Publisher: 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?

Author(s): Joan Mariñoso Guiu; Stefano Ferrero; Macià Escatllar; Albert Rimola and Stefan T. Bromley
Published in: Frontiers in Astronomy and Space sciences, Issue Vol. 8, 2021, ISSN 2296-987X
Publisher: Frontiers media
DOI: 10.3389/fspas.2021.676548

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

Author(s): Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Pau Grèbol-Tomàs, David Regordosa-Avellana, Albert Rimola
Published in: Planetary and Space Science, Issue 238, 2024, Page(s) 105802, ISSN 0032-0633
Publisher: Elsevier BV
DOI: 10.1016/j.pss.2023.105802

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

Author(s): Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, Albert Rimola
Published in: The Astrophysical Journal, Issue 960, 2024, Page(s) 22, ISSN 0004-637X
Publisher: University of Chicago Press
DOI: 10.3847/1538-4357/ad0547

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

Author(s): Marta Corno, Albert Rimola, Nadia Balucani and Piero Ugliengo
Published in: The Journal of Physical Chemistry C, Issue vol 126, 2022, Page(s) 2243–2252, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.1c09947

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

Author(s): Albert Rimola; Stefano Ferrero; Aurèle Germain; Marta Corno; Piero Ugliengo
Published in: Minerals, Issue Vol 11, 2020, Page(s) 26, ISSN 2075-163X
Publisher: MDPI
DOI: 10.3390/min11010026

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

Author(s): Eloy Peña-Asensio, Michael Küppers, Josep M. Trigo-Rodríguez, Albert Rimola
Published in: The Planetary Science Journal, Issue 5, 2024, Page(s) 206, ISSN 2632-3338
Publisher: 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

Author(s): Vittorio Bariosco, Stefano Pantaleone, Cecilia Ceccarelli, Albert Rimola, Nadia Balucani, Marta Corno, Piero Ugliengo
Published in: Monthly Notices of the Royal Astronomical Society, Issue 531, 2024, Page(s) 1371-1384, ISSN 0035-8711
Publisher: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stae1210

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

Author(s): J. Perrero, A. Rimola
Published in: Icarus, Issue 410, 2024, Page(s) 115848, ISSN 0019-1035
Publisher: Academic Press
DOI: 10.1016/j.icarus.2023.115848

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

Author(s): Piero Ugliengo; Albert Rimola; Nadia Balucani; Cecilia Ceccarelli
Published in: International Journal of Molecular Sciences, Issue 23, 2022, ISSN 1422-0067
Publisher: 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

Author(s): Berta Martínez-Bachs, Albert Rimola
Published in: International Journal of Molecular Sciences, Issue 24, 2023, Page(s) 16824, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242316824

Single-atom catalysis in space

Author(s): G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
Published in: Astronomy &amp; Astrophysics, Issue 687, 2024, Page(s) A230, ISSN 0004-6361
Publisher: Springer Verlag
DOI: 10.1051/0004-6361/202449378

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

Author(s): Stefano Pantaleone; Joan Enrique-Romero; Cecilia Ceccarelli; Stefano Ferrero; Nadia Balucani; Albert Rimola; Piero Ugliengo
Published in: The Astrophysical journal, Issue volume 917, 2021, ISSN 1538-4357
Publisher: IOP Publishing
DOI: 10.3847/1538-4357/ac0142

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

Author(s): Joan Enrique-Romero; Albert Rimola; Cecilia Ceccarelli; Piero Ugliengo; Nadia Balucani; Dimitrios Skouteris
Published in: The Astrophysical journal Suplement Series, Issue 259, 2022, ISSN 1538-4357
Publisher: 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

Author(s): Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Marco Langbroek, Albert Rimola, Antonio J. Robles
Published in: Astrodynamics, Issue 5, 2024, Page(s) 347-358, ISSN 2522-008X
Publisher: Springer Nautre
DOI: 10.1007/s42064-021-0112-2

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

Author(s): Albert Rimola and Stefan T. Bromley
Published in: Frontiers in Astronomy and Space sciences, 2021, ISSN 2296-987X
Publisher: Frontiers media
DOI: 10.3389/fspas.2021.659494

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

Author(s): Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Published in: ACS Earth and Space Chemistry, Issue 9, 2025, Page(s) 211-216, ISSN 2472-3452
Publisher: ACS publications
DOI: 10.1021/acsearthspacechem.4c00321

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

Author(s): Berta Martinez‐Bachs, Alexia Anguera‐Gonzalez, Gerard Pareras, Albert Rimola
Published in: ChemPhysChem, Issue 25, 2024, ISSN 1439-4235
Publisher: 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

Author(s): Albert Rimola; Christian Domínguez Dalmases; Marc Serra-Peralta
Published in: Physical Chemistry Chemical Physics, Issue 46, 2022, ISSN 1463-9084
Publisher: Royal society of Chemistry
DOI: 10.1039/d2cp04051d

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

Author(s): Jessica Perrero, Julie Vitorino, Emanuele Congiu, Piero Ugliengo, Albert Rimola, François Dulieu
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 18205-18222, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp01934b

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

Author(s): E. Peña-Asensio; E. Peña-Asensio; Josep M. Trigo-Rodríguez; Maria Gritsevich; Maria Gritsevich; Albert Rimola
Published in: Monthly Notices R. Astron. Soc., Issue volume 504, 2021, Page(s) 4829–4840, ISSN 1365-2966
Publisher: Oxford university press
DOI: 10.1093/mnras/stab999

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

Author(s): Jessica Perrero, et al
Published in: The Astrophysical journal, Issue Volume 938, 2022, ISSN 1538-4357
Publisher: IOP publishing
DOI: 10.3847/1538-4357/ac9278

Acetaldehyde binding energies: a coupled experimental and theoretical study

Author(s): S Ferrero, F Grieco, A-S Ibrahim Mohamed, F Dulieu, A Rimola, C Ceccarelli, C Nervi, M Minissale, P Ugliengo
Published in: Monthly Notices of the Royal Astronomical Society, Issue Volume 516, 2023, ISSN 1365-2966
Publisher: 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

Author(s): Jessica Perrero, Leire Beitia-Antero, Asunción Fuente, Piero Ugliengo, Albert Rimola
Published in: The Astrophysical Journal, Issue 971, 2024, Page(s) 36, ISSN 0004-637X
Publisher: 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

Author(s): Jessica Perrero, Piero Ugliengo, Cecilia Ceccarelli, Albert Rimola
Published in: Monthly Notices R. Astron. Soc., 2023, ISSN 1365-2966
Publisher: The Royal Astronomical Society
DOI: 10.48550/arxiv.2308.06492

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

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

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

Author(s): G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
Published in: Astronomy &amp; Astrophysics, Issue 680, 2023, Page(s) A57, ISSN 0004-6361
Publisher: Springer Verlag
DOI: 10.1051/0004-6361/202347877

Oort cloud perturbations as a source of hyperbolic Earth impactors

Author(s): Eloy Peña-Asensio, Jaakko Visuri, Josep M. Trigo-Rodríguez, Hector Socas-Navarro, Maria Gritsevich, Markku Siljama, Albert Rimola
Published in: Icarus, Issue 408, 2024, Page(s) 115844, ISSN 0019-1035
Publisher: 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

Author(s): Eloy Peña-Asensio; Albert Rimola; Josep M. Trigo-Rodríguez
Published in: The Astronomical Journal, Issue Vol. 164, 2022, ISSN 1538-3881
Publisher: 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

Author(s): E Peña-Asensio; J M Trigo-Rodríguez; A Rimola; M Corretgé-Gilart; D Koschny
Published in: Monthly Notices R.Astron. Soc, 2023, ISSN 1365-2966
Publisher: 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

Author(s): Niccolò Bancone, Rosangela Santalucia, Stefano Pantaleone, Piero Ugliengo, Lorenzo Mino, Albert Rimola, Marta Corno
Published in: The Journal of Physical Chemistry C, Issue 128, 2024, Page(s) 15171-15178, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.4c03454

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

Author(s): Niccolò Bancone, Stefano Pantaleone, Piero Ugliengo, Albert Rimola, Marta Corno
Published in: Physical Chemistry Chemical Physics, Issue 25, 2024, Page(s) 26797-26812, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3cp01459b

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

Author(s): Jessica Perrero, Leire Beitia-Antero, Asunción Fuente, Piero Ugliengo, Albert Rimola
Published in: Monthly Notices of the Royal Astronomical Society, Issue 527, 2024, Page(s) 10697-10704, ISSN 0035-8711
Publisher: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stad3896

Study of Fischer-Tropsch-type reactions on chondritic meteorites

Author(s): Victoria Cabedo; Victoria Cabedo; Jordi Llorca; Josep M. Trigo-Rodríguez; Albert Rimola
Published in: Astronomy & Astrophysics, Issue volume 650, 2021, ISSN 1432-0746
Publisher: EDP sciences
DOI: 10.1051/0004-6361/202039991

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

Author(s): Eloy Peña-Asensio, Josep M. Trigo-Rodríguez, Jordi Sort, Jordi Ibáñez-Insa, Albert Rimola
Published in: International Journal of Mining Science and Technology, Issue 34, 2024, Page(s) 1283-1292, ISSN 2095-2686
Publisher: Elsevier
DOI: 10.1016/j.ijmst.2024.08.001

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

Author(s): Albert Rimola, Cecilia Ceccarelli, Nadia Balucani and Piero Ugliengo
Published in: Frontiers in Astronomy and Space Sciences, Issue Vol 8, 2021, ISSN 2296-987X
Publisher: Frontiers media
DOI: 10.3389/fspas.2021.655405

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

Author(s): Berta Martínez-Bachs, Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Albert Rimola
Published in: The Astrophysical Journal, Issue 969, 2024, Page(s) 63, ISSN 0004-637X
Publisher: 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

Author(s): Perrero, Jessica; Rimola, Albert; Corno, Marta; Ugliengo, Piero
Published in: Lecture Notes in Computer Science, Issue vol 12953, 2021, Page(s) 608-619, ISBN 978-3-030-86976-2
Publisher: 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

Author(s): Kakkar, H., Martínez-Bachs, B., Rimola, A.
Published in: Lecture Notes in Computer Science, Issue vol 13378, 2022, ISBN 978-3-031-10562-3
Publisher: 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

Author(s): Berta Martínez-Bachs; Albert Rimola
Published in: Lecture Notes in Computer Science, Issue vol 12953, 2021, Page(s) 658-666, ISBN 978-3-030-86976-2
Publisher: Springer
DOI: 10.1007/978-3-030-86976-2_45

Thesis and dissertations (1)

Surface chemistry of molecules of astrophysical interest: theory and simulations

Author(s): Joan Enrique-Romero
Published in: Issue 1, 2022
Publisher: zenodo
DOI: 10.5281/zenodo.5833988

Other (1)

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

Author(s): Stefano Pantaleone; Stefano Pantaleone; Marta Corno; Albert Rimola; Nadia Balucani; Nadia Balucani; Piero Ugliengo
Published in: ACS Earth and Space Chemistry, Issue 2021, 5, 2021, Page(s) 1741−1751, ISSN 2472-3452
Publisher: ACS
DOI: 10.1021/acsearthspacechem.1c00083