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Quantum Chemistry on Interstellar Grains

Deliverables

Data Management Plan

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

Publications

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

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

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

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

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

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

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

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

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

Water formation on interstellar silicates: the role of Fe<sup>2+</sup>/H<sub>2</sub> interactions in the O + H<sub>2</sub> → H<sub>2</sub>O 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

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

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

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

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

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

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

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

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

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