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Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules
Abstract
The routine calculation of EI mass spectra is based on a combination of fast quantum chemical methods, molecular dynamics, and the stochastic preparation of “hot” primary ions. All basic elementary processes are considered with minor empiricism and realistic potential free energy surfaces are employed. Reasonable spectra are generated along with detailed information on the corresponding decomposition and reaction mechanisms.
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Cited by
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Pracht, P., Bohle, F., & Grimme, S. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp06869d · Cited by 2,363
Self-citationGoerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894
Self-citationDispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Self-citationCREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Self-citationDo Diradicals Behave Like Radicals?
Stuyver, T., Chen, B., Zeng, T., Geerlings, P., De Proft, F., & Hoffmann, R. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00260 · Cited by 401
Metadata
- Authors
- Grimme, S.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2013-04-29
- Volume
- 52
- Issue
- 24
- Pages
- 6306-6312
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2096035730
- Cited by
- 200
- References
- 0
- FWCI
- 4.85
- Type
- journal article
- Language
- en
- Open access
- closed
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