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• W2165140723 abstract "We have used semi-empirical and ab initio methods to investigate the various oxidation and reduction states of C60 with their respective more energetically stable excited states resulting from variations of the charge from +12 to −12 electrons in the system with singlet, doublet, triplet and quadruplet multiplicities. We have analysed the various conformations, energy variations, |HOMO−LUMO|, system charges, average interatomic distances as well as regions of minimum energies resulting from the simulation of the possible reaction routes." @default.
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• W2165140723 date "2001-03-01" @default.
• W2165140723 modified "2023-09-26" @default.
• W2165140723 title "An investigation of oxidation and reduction of C60, the excited states, energy gaps and stability using semi-empirical and ab initio methods" @default.
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• W2165140723 doi "https://doi.org/10.1016/s0166-1280(00)00705-3" @default.
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