Ásgeirsson, Vilhjálmur; Bauer, Christoph A.; Grimme, Stefan
(Royal Society of Chemistry (RSC), 2017)
We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme, Angew. Chem. Int. Ed., 2013, 52, 6306] allowing efficient simulations for molecules composed of elements with atomic numbers ...