Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems
Yosef Knattrup, Jakub Kubečka, Haide Wu, Frank Jensen, Jonas Elm
Abstract
. Hence, we can recommend this new workflow based on the AMC-xTB model for future studies on atmospheric molecular clusters.
Topics & Concepts
Base (topology)Computer scienceEnvironmental scienceChemistryMathematicsMathematical analysisAtmospheric Ozone and ClimateAtmospheric chemistry and aerosolsSpectroscopy and Laser Applications