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Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration.

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Title: Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration.
Authors: Gorges J; Mulliken Center for Theoretical Chemistry, Clausius-Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany., Engeser M; Kekulé Institute for Organic Chemistry and Biochemistry, Gerhard-Domagk-Str. 1, 53121 Bonn, Germany., Grimme S; Mulliken Center for Theoretical Chemistry, Clausius-Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
Source: Journal of the American Society for Mass Spectrometry [J Am Soc Mass Spectrom] 2025 Oct 01; Vol. 36 (10), pp. 2276-2289. Date of Electronic Publication: 2025 Sep 04.
Publication Type: Journal Article
Journal Info: Publisher: ACS Publications Country of Publication: United States NLM ID: 9010412 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1123 (Electronic) Linking ISSN: 10440305 NLM ISO Abbreviation: J Am Soc Mass Spectrom Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Gorges+J%22">Gorges J</searchLink>; Mulliken Center for Theoretical Chemistry, Clausius-Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.<br /><searchLink fieldCode="AU" term="%22Engeser+M%22">Engeser M</searchLink>; Kekulé Institute for Organic Chemistry and Biochemistry, Gerhard-Domagk-Str. 1, 53121 Bonn, Germany.<br /><searchLink fieldCode="AU" term="%22Grimme+S%22">Grimme S</searchLink>; Mulliken Center for Theoretical Chemistry, Clausius-Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
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  Data: <searchLink fieldCode="JN" term="%229010412%22">Journal of the American Society for Mass Spectrometry</searchLink> [J Am Soc Mass Spectrom] 2025 Oct 01; Vol. 36 (10), pp. 2276-2289. <i>Date of Electronic Publication: </i>2025 Sep 04.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22ACS+Publications%22">ACS Publications </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9010412 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1879-1123 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210440305%22">10440305 </searchLink><i>NLM ISO Abbreviation: </i>J Am Soc Mass Spectrom <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1021/jasms.5c00234
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        StartPage: 2276
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      – TitleFull: Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration.
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              Text: 2025 Oct 01
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