Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics-Reference-Cited by-同舟云学术

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics

Published:2022-09-15 Issue:18 Volume:62 Page:4403-4410
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wang Shunyang¹²,Kind Tobias¹,Bremer Parker Ladd¹²,Tantillo Dean J.²^ORCID,Fiehn Oliver¹^ORCID

Affiliation:

1. West Coast Metabolomics Center, UC Davis Genome Center, University of California, 451 Health Sciences Drive, Davis, California 95616, United States

2. Department of Chemistry, University of California, 1 Shields Avenue, Davis, California 95616, United States

Funder

National Institute of Environmental Health Sciences

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00597

Reference54 articles.

1. Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

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4. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods

5. Koopman, J.; Bauer, C. Ásgeirsson, V. QCEIMS 4.0 Installation Guide & Manual, 2020.

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