Basic Information

Research Fields

  低维碳纳米材料的非共价作用及其超分子聚集体结构与性质的理论研究

Honors & Awards

Publications

2019

[15] In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes Sc₂UX@I_h(31924)‑C₈₀ (X = C, N)

Yao Xiao Zhao^#, Kun Yuan^#, Meng Yang Li^#, Masahiro Ehara and Xiang Zhao*

Inorg.Chem., 2019,  58, 10769−10777.

DOI: 10.1021/acs.inorgchem.9b00996 

[14] Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc₃X@C₈₀ (X = C, N, and O) 

Yao Xiao Zhao, Meng Yang Li, Yi Ming Xiong, Shirin Rahmani, Kun Yuan, Rui Sheng Zhao, Masahiro Ehara, Shigeru Nagase and Xiang Zhao*

J. Comput. Chem., 2019, 40, 2730-2738.

DOI: 10.1002/jcc.26049

[13] Noncovalent interactions between O₆‐corona[6]arene nanorings and fullerenes C₆₀ and C₇₀: atypical ring ball‐shaped host‐guest systems

Kun Yuan, Rui Sheng Zhao, Meng Yang Li,Yan Zhi Liu, Zhao Yuan, Sheng Dun Zhao and Xiang Zhao*

J. Phys. Org. Chem. 2019, 32, 2: e3892.

DOI: 10.1002/poc.3892

2018

[12] Unmasking the Optimal Isomers of Ti₂C₈₄: Ti₂C₂@C₈₂ Instead of Ti₂@C₈₄
Yao Xiao Zhao, Meng Yang Li, Rui Sheng Zhao, Pei Zhao, Kun Yuan, Qiao Zhi Li and Xiang Zhao*

J. Phys. Chem. C, 2018, 122, 13148−13155

DOI: 10.1021/acs.jpcc.8b02192

[11] Insight into the Thermodynamically Preferred V₃N@I_h(31924)-C₈₀ and Acknowledged V_xSc_3-xN@I_h(31924)-C₈₀ (x = 0, 1 and 2)

Meng Yang Li, Yao Xiao Zhao, Kun Yuan, Rui Sheng Zhao, Pei Zhao and Xiang Zhao*

Carbon 2018, 132, 312-322.

DOI: 10.1016/j.carbon.2018.02.054

2017
[10] Quantum Chemical Insight into La₂C₉₆: Metal Carbide Fullerene La₂C₂@C₉₄ versus Dimetallofullerene La₂@C₉₆

Rui Sheng Zhao, Kun Yuan, Sheng Dun Zhao, Xiang Zhao* and Masahiro Ehara

Inorg. Chem. 2017, 56, 11883-11890.

DOI: 10.1021/acs.inorgchem.7b01833  

[9] Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc₂C₇₀

 Rui Sheng Zhao, Kun Yuan, Sheng Dun Zhao, Masahiro Ehara, Shigeru Nagase, Josep M. Poblet and Xiang Zhao*

J. Phys. Chem. C 2017, 121, 20481-20488.

DOI: 10.1021/acs.jpcc.7b06111

[8] Van Der Waals Heterogeneous Layer-Layer Carbon Nanostructures Involving π...H-C-C-H...π...H-C-C-H Stacking Based on Graphene and Graphane Sheets

Kun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, Hong Zheng, Shigeru Nagase, Sheng-Dun Zhao, Yan-Zhi Liu and Xiang Zhao*

J. Comput. Chem. 2017, 38, 730-739.

DOI: 10.1002/jcc.24743
 

2015

 [7] Theoretical Exploration of the Nanoscale Host‒Guest Interactions between [n]Cycloparaphenylenes (n = 10, 8 and 9) and Fullerene C₆₀: From Single- to Three-Potential Well

Kun Yuan, Cai-Hua Zhou, Yuan-Cheng Zhu and Xiang Zhao*

Phys. Chem. Chem. Phys. 2015, 17, 18802-18812.

DOI:10.1039/c5cp02882e

[6] Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C₇₀ (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C₇₀–Carbon Nanotube Peapod

Kun Yuan, Yi-Jun Guo and Xiang Zhao*

J. Phys. Chem. C 2015, 119, 5168-5179.

DOI:10.1021/jp5129657

[5] Theoretical Prediction of the Host‒Guest Interactions Between Novel Photoresponsive Nanorings and C₆₀: A Strategy for Facile Encapsulation and Release of Fullerene

Kun Yuan, Jing-Shuang Dang, Yi-Jun Guo and Xiang Zhao*

J. Comput. Chem. 2015, 36, 518-528.

DOI:10.1002/jcc.23824

[4] Theoretical Exploration of Pnicogen Bond Noncovalent Interactions in HCHO···PH₂X (X = CH₃, H, C₆H₅, F, Cl, Br, and NO₂) Complexes

Yan-Zhi Liu, Kun Yuan, Zhao Yuan, Yuan-Cheng Zhu and Xiang Zhao*

J. Chem. Sci. 2015, 127, 1729-1738.

DOI:10.1007/s12039-015-0933-8

[3] Nanoscale Host‒Guest Supramolecular Material Based on Fullerene and Carbon Nano-Ring: Potential Applications for Nano-Mechanics and Molecular Devices

Kun Yuan and Xiang Zhao*

The 15th International Congress of Quantum Chemistry (ICQC) 2015, 6, Beijing. 

2014 

[2] A Novel Photo-Responsive Azobenzene-Containing Nanoring Host for Fullerene‒Guest Facile Encapsulation and Release

Kun Yuan, Yi-Jun Guo and Xiang Zhao*

Phys. Chem. Chem. Phys. 2014, 16, 27053-27064.

DOI:10.1039/c4cp03687e

[1] Theoretical Insights into the Host‒Guest Interactions between [6]Cycloparaphenyleneacetylene and Its Anthracene-Containing Derivative and Fullerene C₇₀

 Kun Yuan, Yi-Jun Guo, Tao Yang, Jing-Shuang Dang, Pei Zhao, Qiao-Zhi Li and Xiang Zhao*

J. Phys. Org. Chem. 2014, 27, 772-782.

DOI:10.1002/poc.3324