| [1] | 
													
														HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. 
														
															Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane
														[J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
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													| [2] | 
													
														WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. 
														
															Rational Design of Graphdiyne-based Atomic Electrocatalysts: DFT and Self-validated Machine Learning
														[J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
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														LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. 
														
															Theoretical Exploration of Noncovalent Interactions Between Sc3C2@C80 and [12]Cycloparaphenylene Nanoring
														[J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
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													| [4] | 
													
														WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. 
														
															Spectroscopic and Theoretical Studies on 5-Mercapto-1,3,4-thiadiazole-2-thione Microsolvation Clusters
														[J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
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													| [5] | 
													
														CHENG Yuanyuan, XI Biying. 
														
															Theoretical Study on the Fragmentation Mechanism of CH3SSCH3 Radical Cation Initiated by OH Radical
														[J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
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													| [6] | 
													
														ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. 
														
															Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization
														[J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
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													| [7] | 
													
														HUANG Luoyi, WENG Yueyue, HUANG Xuhui, WANG Chaojie. 
														
															Theoretical Study on the Structures and Properties of Flavonoids in Plantain
														[J]. Chem. J. Chinese Universities, 2021, 42(9): 2752.
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													| [8] | 
													
														ZHONG Shengguang, XIA Wensheng, ZHANG Qinghong, WAN Huilin. 
														
															Theoretical Study on Direct Conversion of CH4 and CO2 into Acetic Acid over MCu2Ox(M = Cu2+, Ce4+, Zr4+) Clusters
														[J]. Chem. J. Chinese Universities, 2021, 42(9): 2878.
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														MA Lijuan, GAO Shengqi, RONG Yifei, JIA Jianfeng, WU Haishun. 
														
															Theoretical Investigation of Hydrogen Storage Properties of Sc, Ti, V-decorated and B/N-doped Monovacancy Graphene
														[J]. Chem. J. Chinese Universities, 2021, 42(9): 2842.
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													| [10] | 
													
														ZHU Deshuai, ZHAO Jianying, YANG Zhenghui, GUO Haiquan, GAO Lianxun. 
														
															Graphene Oxide/Polyimide Composites with High Energy Storage Density Based on Multilayer Structure
														[J]. Chem. J. Chinese Universities, 2021, 42(8): 2694.
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														LIU Changhui, LIANG Guojun, LI Yanlu, CHENG Xiufeng, ZHAO Xian. 
														
															Density Functional Theory Study of NH3 Adsorption on Boron Nanotubes
														[J]. Chem. J. Chinese Universities, 2021, 42(7): 2263.
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													| [12] | 
													
														LIU Yang, LI Qingbo, SUN Jie, ZHAO Xian. 
														
															Direct Synthesis of Graphene on AlN Substrates via Ga Remote Catalyzation
														[J]. Chem. J. Chinese Universities, 2021, 42(7): 2271.
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													| [13] | 
													
														ZHAO Dongxia, ZHANG Haixia, FENG Wenjuan, YANG Zhongzhi. 
														
															Molecular Face Guiding the Proton Transfer Reactions of Hydroxyl Carbene and Its Derivatives
														[J]. Chem. J. Chinese Universities, 2021, 42(7): 2187.
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													| [14] | 
													
														ZHENG Ruoxin, ZHANG Igor Ying, XU Xin. 
														
															Development and Benchmark of Lower Scaling Doubly Hybrid Density Functional XYG3
														[J]. Chem. J. Chinese Universities, 2021, 42(7): 2210.
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													| [15] | 
													
														YING Fuming, JI Chenru, SU Peifeng, WU Wei. 
														
															λ-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method
														[J]. Chem. J. Chinese Universities, 2021, 42(7): 2218.
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