A computational scheme of pK<sub>a</sub> values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

Fujiki Ryo; Kasai Yukako; Seno Yuki; Matsui Toru; Shigeta Yasuteru; Yoshida Norio; Nakano Haruyuki

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J-GLOBAL ID：201802224839948238 Reference number：18A2035301

A computational scheme of pK_a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

線形あてはめ補正スキームと結合した三次元参照相互作用サイトモデル自己無撞着場理論に基づくPK_A値の計算スキーム【JST・京大機械翻訳】

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Author (7)： , , , , , ,
Material：
Volume： 20 Issue： 43 Page： 27272-27279 Publication year： 2018
JST Material Number： A0271C ISSN： 1463-9076 CODEN： PPCPFQ Document type： Article
Article type：原著論文 Country of issue： United Kingdom (GBR) Language： ENGLISH (EN)

A scheme for quantitatively co...

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Molecular compounds , Transition metal complexes in general , Electronic structure of molecules

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A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

A computational scheme of pK_a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme