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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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| Publicado no: | Chem Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5603848/ https://ncbi.nlm.nih.gov/pubmed/28959412 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc00601b |
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