Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules
Keyword(s):
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 Z = 86.
2016 ◽
Vol 120
(21)
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pp. 3755-3766
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Keyword(s):
First principles calculation of electron ionization mass spectra for selected organic drug molecules
2014 ◽
Vol 12
(43)
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pp. 8737-8744
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2001 ◽
Vol 15
(11)
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pp. 884-888
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1995 ◽
Vol 32
(1)
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pp. 283-290
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Keyword(s):
2010 ◽
Vol 24
(17)
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pp. 2529-2532
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Keyword(s):
2006 ◽
Vol 20
(3)
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pp. 433-437
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