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Volumn 7, Issue 5, 2011, Pages 1296-1306

Time-dependent density-functional description of the 1L a state in polycyclic aromatic hydrocarbons: Charge-transfer character in disguise?

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EID: 79955912662     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100607w     Document Type: Article
Times cited : (179)

References (73)
  • 21
    • 0004015882 scopus 로고
    • In, Part I; Recent Advances in Computational Chemistry, Vol.;, Ed.; World Scientific: Singapore,; pp - 153.
    • Savin, A. In Recent Advances in Density Functional Methods, Part I; Recent Advances in Computational Chemistry, Vol. 1; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 129 - 153.
    • (1995) Recent Advances in Density Functional Methods , vol.1 , pp. 129
    • Savin, A.1    Chong, D.P.2
  • 46
    • 79955919440 scopus 로고    scopus 로고
    • We use "μ" to indicate LRC functionals in which the short-range GGA exchange functional is constructed according to the procedure of Iikura et al. (8) Short-range versions of Becke's B88 exchange functional (42) ("μB88") and Perdew-Burke-Ernzerhof exchange (45) ("μPBE") are available in Q-Chem. Henderson et al. (15) have developed an alternative version of short-range PBE exchange that they call ωPBE, and we adopt the same notation. The notation "LC-BOP" has also been used for the functional that we call LRC-μBOP, (10) and "LC-ωPBE" has been used for what we call LRC-ωPBE, (15, 26) albeit with different parameters than those used here. The LRC-ωPBE functional has has also been called simply "ωPBE", (47) but we dislike this particular nomenclature, because ωPBE exchange is sometimes used without long-range HF exchange. (48)
    • We use "μ" to indicate LRC functionals in which the short-range GGA exchange functional is constructed according to the procedure of Iikura et al. (8) Short-range versions of Becke's B88 exchange functional (42) ("μB88") and Perdew-Burke-Ernzerhof exchange (45) ("μPBE") are available in Q-Chem. Henderson et al. (15) have developed an alternative version of short-range PBE exchange that they call ωPBE, and we adopt the same notation. The notation "LC-BOP" has also been used for the functional that we call LRC-μBOP, (10) and "LC-ωPBE" has been used for what we call LRC-ωPBE, (15, 26) albeit with different parameters than those used here. The LRC-ωPBE functional has has also been called simply "ωPBE", (47) but we dislike this particular nomenclature, because ωPBE exchange is sometimes used without long-range HF exchange. (48)
  • 57


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.