Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems
Yosef Knattrup,
Jakub Kubečka,
Haide Wu
et al.
Abstract:Atmospheric molecular clusters, the onset of secondary aerosol formation, are a ma- jor part of the current uncertainty in modern climate models. Quantum chemical (QC) methods are usually employed in a funneling approach to identify the lowest free energy cluster structures. However, the funneling approach highly depends on the accuracy of low-cost methods to ensure that important low-lying minima are not missed. Here we present a reparameterized GFN1-xTB model based on the Clusteromics I–V datasets for studyi… Show more
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