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In order to better understand the relation between the HOMO-LUMO gaps of acenes and their radical character, we have performed quasiparticle GW calculations for acenes including screening effects from the underlying Au(111) substrate (see method section for computational details).
To determine their composition, the contents of the Exeter slide were washed from the glass with warm deionised water, then processed as per the rainwater samples (see the Rainwater samples Method section) for SEM analysis.
The absence of characteristic spectra for these kinds of particles is mainly due to an instrumental limit of SEM – EDS as it will be discussed in the method section for particles with a diameter less than 0.6 μm.
Using this dataset, ligand and protein structures were setup using two different methods, (i), calculating Gasteiger charges on both the ligands and the proteins using AutoDockTools and (ii), calculating PM6 charges on both the ligands and the proteins using MOPAC2009 [70] on Docking Server (see Method section for details).
See Method section for details of the simulations.
See the Method section for more details, e.g. how to compute P-invariants.
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For scoring description see Methods section for Irwin observational panel.
See Methods section for details.
See the 'Methods' section for detail.
See the 'Methods' section for details.
See the Methods section for more details.
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