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Matches in SemOpenAlex for { <https://semopenalex.org/work/W1973502803> ?p ?o ?g. }

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• W1973502803 startingPage "1113" @default.
• W1973502803 abstract "Excitation energies, oscillator strengths, and vacuum-ultraviolet/deep-ultraviolet absorption spectra were calculated for nerve agents, such as sarin, soman, VX, tabun, mustard gas, and analogs. We used time-dependent density functional theory (TD-DFT) methods that included B3LYP combined with basis sets of cc-pVDZ and cc-pVTZ, and ωB97XD with cc-pVTZ. The vertical ionization energies were also calculated for these compounds, in order to collect additional information relative to the optimal pathways for multiphoton ionization in mass spectrometry." @default.
• W1973502803 created "2016-06-24" @default.
• W1973502803 creator A5020963007 @default.
• W1973502803 creator A5039640399 @default.
• W1973502803 date "2014-12-01" @default.
• W1973502803 modified "2023-09-23" @default.
• W1973502803 title "An Evaluation of the Spectral Properties of Nerve Agents for Laser Ionization Mass Spectrometry" @default.
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• W1973502803 doi "https://doi.org/10.2116/analsci.30.1113" @default.
• W1973502803 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25492459" @default.
• W1973502803 hasPublicationYear "2014" @default.
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