Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387241737> ?p ?o ?g. }
- W4387241737 abstract "A many-body expansion of ionization potentials and electron affinities is developed based on a combination of the fragment molecular orbital method and equation-of-motion coupled-cluster (EOM-CC). In addition to site-specific values, obtained as one-body properties, pair and triple corrections are added to account for nonlocal EOM-CC contributions of the molecular environment of a chromophore. The developed method is applied to carboxylic acids, alkyl cations, a protein ubiquitin (Protein Data Bank ID 1UBQ), and a nano ribbon of white graphene elucidating the effect of environment on ionization potential and electron affinity." @default.
- W4387241737 created "2023-10-03" @default.
- W4387241737 creator A5022753285 @default.
- W4387241737 date "2023-10-02" @default.
- W4387241737 modified "2023-10-03" @default.
- W4387241737 title "Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level" @default.
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- W4387241737 doi "https://doi.org/10.1021/acs.jpca.3c04847" @default.
- W4387241737 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37782030" @default.
- W4387241737 hasPublicationYear "2023" @default.
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