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• W2611593721 abstract "The implementation of a novel tight-binding Hamiltonian within the QCEIMS program allows the first-principles based computation of EI mass spectra within a few hours for systems containing elements up to <italic>Z</italic> = 86." @default.
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• W2611593721 date "2017-01-01" @default.
• W2611593721 modified "2023-10-15" @default.
• W2611593721 title "Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules" @default.
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• W2611593721 doi "https://doi.org/10.1039/c7sc00601b" @default.
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