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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

http://hdl.handle.net/2237/25174
http://hdl.handle.net/2237/25174
fb341283-d964-4597-a1d5-c62ceddcb261
名前 / ファイル ライセンス アクション
1_4962062.pdf 1_4962062.pdf ファイル公開:2017/09/01 (1.1 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2016-12-09
タイトル
タイトル Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)
言語 en
著者 Yokogawa, D.

× Yokogawa, D.

WEKO 67917

en Yokogawa, D.

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 Copyright 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.145, 2016, p.094101) and may be found at (http://doi.org/10.1063/1.4962062).
抄録
内容記述 Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.4962062
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 145, p. 094101-094101, 発行日 2016-09-01
著者版フラグ
値 publisher
URI
識別子 http://doi.org/10.1063/1.4962062
識別子タイプ DOI
URI
識別子 http://hdl.handle.net/2237/25174
識別子タイプ HDL
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