含氮杂环钆(III)配合物电子结构与化学成键的理论研究

21501189
2015
B0307.化学反应机制
熊孝根
青年科学基金项目
副教授
中国科学院上海应用物理研究所
20万元
含氮杂环钆（III）配合物;静态电子相关;化学成键;计算镧系化学;激发态
2016-01-01到2018-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N equivalent to Pr triple bonds 期刊论文 Shu-Xian Hu;Jiwen Jian;Jing Su;Xuan Wu;Jun Li;Mingfei Zhou
2 First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces 期刊论文 Han Han;Gen Yin;Hui Wang;Changying Wang;Kuan Shao;Wei Zhang;Jianxing Dai;Ping Huai
3 A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect 期刊论文 Han Han;Darshana Wickramaratne;Qing Huang;Jianxing Dai;Tongwei Li;Hui Wang;Wei Zhang;Ping Huai
4 Probing Chemical Bonding and Electronic Structures in ThO(-) by Anion Photoelectron Imaging and Theoretical Calculations. 期刊论文 Li Yanli;Zou Jinghan;Xiong Xiao-Gen;Su Jing;Xie Hua;Fei Zejie;Tang Zichao;Liu Hongtao
5 Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States. 期刊论文 Yanai Takeshi;Saitow Masaaki;Xiong Xiao-Gen;Chalupsky Jakub;Kurashige Yuki;Guo Sheng;Sharma Sandeep
6 Diffusion of tellurium at nickel grain boundaries: a first-principles study 期刊论文 C. Y. Wang;H. Han;D. Wickramaratne;W. Zhang;H. Wang;X. X. Ye;Y. L. Guo;K. Shao;P. Huai
7 Edge effects on the characteristics of uranium diffusion on graphene and graphene nanoribbons 期刊论文 Cheng Cheng 程诚;Han Han 韩晗;Cui-Lan Ren 任翠兰;Chang-Ying Wang 王昌英;Kuan Shao 邵宽;Ping Huai 怀平
8 First-principles study of noble gas stability in ThO2 期刊论文 Kuan Shao;Han Han;Wei Zhang;Hui Wang;Chang-Ying Wang;Yong-Liang Guo;Cui-Lan Ren;Ping Huai
9 Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles 期刊论文 Changying Wang;Han Han;Yuanyuan Zhao;Wei Zhang;Yongliang Guo;Cuilan Ren;Guangli Zeng;Qing Huang;Ping Huai
10 First-Principles Study of Vacancies in Ti(3)SiC(2) and Ti(3)AlC(2). 期刊论文 Wang Hui;Han Han;Yin Gen;Wang Chang-Ying;Hou Yu-Yang;Tang Jun;Dai Jian-Xing;Ren Cui-Lan;Zhang Wei;Huai Ping
11 DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater 期刊论文 Guo Xiaojing;Xiong Xiao-Gen;Li Cheng;Gong Hengfeng;Huai Ping;Hu Jiangtao;Jin Chan;Huang Liangliang;Wu Guozhong
12 Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations 期刊论文 Han Han;Cheng Cheng;Xiong Xiao-Gen;Su Jing;Dai Jian-Xing;Wang Hui;Yin Gen;Huai Ping
13 First-principles study of fission product stability and clustering in ThO2 期刊论文 Kuan Shao;Han Han;Wei Zhang;Hui Wang;Chang-Ying Wang;Yong-Liang Guo;Cui-Lan Ren;Ping Huai
14 Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory. 期刊论文 Xiong Xiao-Gen;Yanai Takeshi
15 Anion photoelectron spectroscopy and chemical bonding of ThO2- and ThO3- 期刊论文 Yanli Li;Jinghan Zou;Xiao-Gen Xiong;Hua Xie;Zichao Tang;Min Ge;Yafan Zhao;Hongtao Liu
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