电子得失对水分子团簇结构和谱学特性影响的理论研究

12004095
2020
A2104.团簇物理
石瑞丽
青年科学基金项目
讲师
河北工程大学
24万元
垂直电离能;分子团簇;几何结构;红外光谱;第一性原理研究
2021-01-01到2023-12-31
  • 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 Modulating the Oxygen Reduction Reaction Performance via Precisely Tuned Reactive Sites in Porphyrin-Based Covalent Organic Frameworks 期刊论文 Xiaoqing Liang;Zhi Zhao;Ruili Shi;Liting Yang;Bin Zhao;Huijie Qiao;Lipeng Zhai
2 Structures and Spectroscopic Properties of Hydrated Zinc(II) Ion Clusters [Zn2+(H2O)n (n = 1−8)] by Ab Initio Study 期刊论文 Pengju Wang;Yan Su;Ruili Shi;Xiaoming Huang;Jijun Zhao
3 Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search 期刊论文 Ruili Shi;Zhi Zhao;Xiaoming Huang;Pengju Wang;Yan Su;Linwei Sai;Xiaoqing Liang;Haiyan Han;Jijun Zhao
4 Theoretical prediction for growth behavior and electronic properties of monoanionic Ru2Gen− (n = 3–20) clusters 期刊论文 Xiaoqing Liang;Xiaojie Li;Nan Gao;Xue Wu;Zhi Zhao;Ruili Shi;Yan Su;Jijun Zhao
5 Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters 期刊论文 Xiaoqing Liang;Nan Gao;Zhi Zhao;Ruili Shi;Jijun Zhao
6 Spectroscopic Identification of Transition-Metal M[η2-(O,O)C] Species for Highly-Efficient CO2 Activation 期刊论文 Huijun Zheng;Xiangtao Kong;Chong Wang;Tiantong Wang;Dong Yang;Gang Li;Hua Xie;Zhi Zhao;Ruili Shi;Haiyan Han;Hongjun Fan;Xueming Yang;Ling Jiang
7 Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning 期刊论文 Keyao Li;Pengju Wang;Lingli Tang;Ruili Shi;Yan Su;Jijun Zhao
8 Structural and photoelectron spectroscopic study on the heterotrinuclear nickel–titanium dioxide carbonyl complexes Ni2TiO2(CO)n − (n = 2–4) 期刊论文 Shihu Du;Haiyan Han;Yongliang Yan;Yantao Lv;Zhihui Fan;Xiuhong Liu;Xiaoqing Liang;Hua Xie;Zhi Zhao;Ruili Shi
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