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AIM ALMO-EDA Aggregates and Assemblies Alloys C60 CM5 charges Carbon-based Materials Composites DFT calculations EDA Gaussian Hybrid Material Hybrid Organic-Inorganic Materials IGM MULTIWFN Materials Chemistry NBO Nanostructured Materials - Materials ORCA Optical Materials Phosphorene Photosensitizers Thin Films adsorption energy alloys nanoparticles carbon charge transfer covalent fullerene graphene