ArticleRSC advances2024
Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Clustering effects on the reactivity of alkoxy radicals: rate coefficients ofPhysical chemistry chemical physics : PCCP · 2026Article
- Article
- Optimizing Extended Tight-Binding Methods for Metal-Surface Interactions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
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Authors and funding
5 authors.
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Abstract
Atmospheric molecular clusters, the onset of secondary aerosol formation, are a major 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 studying atmospheric molecular clusters (AMC), denoted AMC-xTB. The AMC-xTB model reduces the mean of electronic binding energy errors from 7-11.8 kcal mol
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