Cargando…
Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods
[Image: see text] In this work, we have tested two different extended tight-binding methods in the framework of the quantum chemistry electron ionization mass spectrometry (QCEIMS) program to calculate electron ionization mass spectra. The QCEIMS approach provides reasonable, first-principles comput...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6751715/ https://www.ncbi.nlm.nih.gov/pubmed/31552357 http://dx.doi.org/10.1021/acsomega.9b02011 |