Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules

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 up to Z = 86. The recently developed extended t...

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Detalles Bibliográficos
Autores principales: Ásgeirsson, Vilhjálmur, Bauer, Christoph A., Grimme, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5603848/
https://www.ncbi.nlm.nih.gov/pubmed/28959412
http://dx.doi.org/10.1039/c7sc00601b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5603848/
https://www.ncbi.nlm.nih.gov/pubmed/28959412
http://dx.doi.org/10.1039/c7sc00601b

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