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J-GLOBAL ID：202102211147620032   Reference number：21A0167693

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals

長距離補正汎関数を持つKohn-Sham密度汎関数理論の軌道エネルギーとして発現した核酸塩基の内殻準位励起エネルギー【JST・京大機械翻訳】

Author (6)： Hirao Kimihiko (RIKEN Center for Computational Science, Japan) ,  Hirao Kimihiko (Fukui Institute for Fundamental Chemistry, Kyoto University, Japan) ,  Nakajima Takahito (RIKEN Center for Computational Science, Japan) ,  Chan Bun (Graduate School of Engineering, Nagasaki University, Japan) ,  Song Jong-Won (Department of Chemistry Education, Daegu University, Korea) ,  Bae Han-Seok (Department of Chemistry Education, Daegu University, Korea)
Material： Journal of Physical Chemistry A  (Journal of Physical Chemistry A. Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory)
Volume： 124  Issue： 50  Page： 10482-10494  Publication year： 2020 
JST Material Number： C0334B  ISSN： 1089-5639  CODEN： JPCAFH  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： The core electron binding ener...

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Thesaurus term： binding energy ,  valence ,  *functional ,  spectrum ,  Rydberg state ,  cation ,  *excitation energy ,  *density functional method ,  *orbital energy ,  *core level ,  nanomaterial ,  nitrogen heterocyclic compound ,  urea compound ,  hydroxy compound

JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Other physical chemistry in general  (CB01030T)

Substance index (4)： Thymine ,  Uracil ,  Adenine ,  Cytosine

Terms in the title (9)： 長距離 ,  汎関数 ,  SHAM ,  密度汎関数理論 ,  軌道エネルギー ,  発現 ,  核酸塩基 ,  内殻準位 ,  励起エネルギー