Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems

Author:

Knattrup Yosef1ORCID,Kubečka Jakub1ORCID,Wu Haide1ORCID,Jensen Frank1ORCID,Elm Jonas1ORCID

Affiliation:

1. Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C, 8000, Denmark

Abstract

Reparameterization of GFN1-xTB for atmospheric molecular clusters leads to a massive decrease in energy errors and deviation.

Funder

HORIZON EUROPE Marie Sklodowska-Curie Actions

Danmarks Grundforskningsfond

Danmarks Frie Forskningsfond

HORIZON EUROPE European Research Council

Publisher

Royal Society of Chemistry (RSC)

Reference61 articles.

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2. The sulfate-CCN-cloud albedo effect

3. Impact of nucleation on global CCN

4. Molecular understanding of sulphuric acid–amine particle nucleation in the atmosphere

5. Modeling the formation and growth of atmospheric molecular clusters: A review

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