Theoretical studies on the stability and dynamics of transition metal complexes and clusters in the solution phase

溶液相过渡金属配合物和团簇稳定性和动力学的理论研究

• 批准号: 17H03009
• 负责人: SATO Hirofumi
• 金额: $ 11.56万
• 依托单位: Kyoto University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2017
• 资助国家: 日本
• 起止时间: 2017-04-01 至 2022-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17H03009/
• 关键词: 量子化学; 遷移金属錯体; 液体の統計力学; モデルハミルトニアン; 量子化学s; ダイナミックス

项目成果

Coarse-grained modeling of nanocube self-assembly system and transition network analyses

纳米立方体自组装系统的粗粒度建模和过渡网络分析

• DOI: 10.1016/j.cplett.2020.137135
• 发表时间: 2020
• 期刊: Chemical Physics Letters
• 影响因子: 2.8
• 作者: Imamura Kosuke;Yamamoto Takeshi;Sato Hirofumi
• 通讯作者: Sato Hirofumi

Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics

层次积分方程宏势泛函的自洽构造及其在溶剂化热力学中的应用

• DOI: 10.1063/5.0079806
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Yagi Tomoaki;Sato Hirofumi
• 通讯作者: Sato Hirofumi

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

溶液中核磁屏蔽的参考相互作用位点模型自洽场与约束空间电子密度方法

• DOI: 10.1063/5.0122326
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Imamura Kosuke;Yokogawa Daisuke;Higashi Masahiro;Sato Hirofumi
• 通讯作者: Sato Hirofumi

Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

苯硝化中的溶剂化和 Wheland 中间体的价电子结构

• DOI: 10.1039/d2cp01699k
• 发表时间: 2022
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Nakatani Kaho;Teshigawara Sho;Tanahashi Yuta;Kasahara Kento;Higashi Masahiro;Sato Hirofumi
• 通讯作者: Sato Hirofumi

Extraction of local spin-coupled states by second quantized operators

通过第二量化算子提取局部自旋耦合态

• DOI: 10.1063/5.0092834
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Nakatani Kaho;Higashi Masahiro;Sato Hirofumi
• 通讯作者: Sato Hirofumi