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PaperTowards a parameter-free characterization of charge transfer via hopping: The case of tris(8-Hydroxyquinolato) aluminumSalomon R. Billeter, Alessandro Curioni, et al.Physical Review Letters
PaperDensity functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxaneAlessandro Curioni, Michiel Sprik, et al.JACS
PaperLarge-scale simulations of a-Si:H: The origin of mdgap sates rvisitedP.A. Khomyakov, Wanda Andreoni, et al.Physical Review Letters