Exploring the Molecular Properties of Atmospheric Freshly Nucleated Particles

Project Information

ExploreFNP

Grant agreement ID: 101040353

DOI

10.3030/101040353

EC signature date 17 February 2022

Start date 1 April 2022

End date 31 March 2027

Funded under

• European Research Council (ERC)

Total cost

€ 1 462 491,00

EU contribution

€ 1 462 491,00

Coordinated by

AARHUS UNIVERSITET
Denmark

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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

Data sets, microdata, etc (1)

Data Management Plan

A full data management plan compliant with the Open research Data and general Open Science regulations.

Publications

Peer reviewed articles (13)

Thermodynamic benchmarking of hydrated atmospheric clusters in early particle formation

Author(s): Ivo Neefjes, Yosef Knattrup, Haide Wu, Georg Baadsgaard Trolle, Jonas Elm, Jakub Kubečka
Published in: Aerosol Research, Issue 4, 2026, ISSN 2940-3391
Publisher: Copernicus GmbH
DOI: 10.5194/AR-4-1-2026

Thermodynamics of Molecular Binding and Clustering in the Atmosphere Revealed through Conventional and ML-Enhanced Umbrella Sampling

Author(s): Jakub Kubečka, Yosef Knattrup, Georg Baadsgaard Trolle, Bernhard Reischl, August Smart Lykke-Møller, Jonas Elm, Ivo Neefjes
Published in: ACS Omega, Issue 10, 2025, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACSOMEGA.5C05634

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Author(s): Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, and Jonas Elm
Published in: ACS Omega, 2023, ISSN 2470-1343
Publisher: American Chemical Society
DOI: 10.1021/acsomega.3c06794

Uptake of organic vapours and nitric acid on atmospheric freshly nucleated particles

Author(s): Yosef Knattrup, Jonas Elm
Published in: Aerosol Research, Issue 3, 2025, ISSN 2940-3391
Publisher: Copernicus GmbH
DOI: 10.5194/AR-3-125-2025

Base synergy in freshly nucleated particles

Author(s): Galib Hasan, Haide Wu, Yosef Knattrup, Jonas Elm
Published in: Aerosol Research, Issue 3, 2025, ISSN 2940-3391
Publisher: Copernicus GmbH
DOI: 10.5194/AR-3-101-2025

Machine learning interatomic potentials with accurate long-range interactions for molecular dynamics collision simulations of atmospherically-relevant molecules

Author(s): Ivo Neefjes, Jakub Kubečka, Jonas Elm
Published in: Atmospheric Chemistry and Physics, Issue 26, 2026, ISSN 1680-7324
Publisher: Copernicus GmbH
DOI: 10.5194/ACP-26-7631-2026

RSC Advances

Author(s): Yosef Knattrup; Jakub Kubečka; Haide Wu; Frank Jensen; Jonas Elm
Published in: Knattrup , Y , Kubečka , J , Wu , H , Jensen , F & Elm , J 2024 , ' Reparameterization of GFN1-xTB for atmospheric molecular clusters : applications to multi-acid-multi-base systems ' , RSC Advances , vol. 14 , no. 28 , pp. 20048-20055 . https://doi.org/10.1039/d4ra03021d, 2024, ISSN 2046-2069
Publisher: Royal Society of Chemistry
DOI: 10.26434/CHEMRXIV-2024-VNH4K

Cluster-to-particle transition in atmospheric nanoclusters

Author(s): Haide Wu, Yosef Knattrup, Andreas Buchgraitz Jensen, Jonas Elm
Published in: Aerosol Research, Issue 2, 2025, ISSN 2940-3391
Publisher: Copernicus GmbH
DOI: 10.5194/AR-2-303-2024

Coupled Cluster Free Energies for Atmospheric Molecular Clusters: Benchmark and Matching Experimental Free Energies

Author(s): Yosef Knattrup, Andreas Buchgraitz Jensen, Jonas Elm
Published in: ACS Omega, Issue 11, 2026, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2026-0JZ1Q/V4

Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks

Author(s): Jakub Kubečka, Daniel Ayoubi, Zeyuan Tang, Yosef Knattrup, Morten Engsvang, Haide Wu, Jonas Elm
Published in: Environmental Science: Advances, Issue 3, 2026, ISSN 2754-7000
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4VA00255E

Can Accretion Products Be Formed at the Interface of Freshly Nucleated Particles?

Author(s): Galib Hasan, Theo Kurtén, Ivo Neefjes, Jonas Elm
Published in: ACS Omega, Issue 11, 2026, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACSOMEGA.5C13316

Extrapolating Local Coupled Cluster Calculations toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

Author(s): Yosef Knattrup, Jonas Elm
Published in: ACS Omega, Issue 10, 2025, ISSN 2470-1343
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2025-704L3-V2

Growth of atmospheric freshly nucleated particles: a semi-empirical molecular dynamics study

Author(s): Yosef Knattrup, Ivo Neefjes, Jakub Kubečka, Jonas Elm
Published in: Aerosol Research, Issue 3, 2025, ISSN 2940-3391
Publisher: Copernicus GmbH
DOI: 10.5194/AR-3-237-2025