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Jiajie Wu, Lingyun Shen, Sai Duan, Zhening Chen, Qingshu Zheng, Yaoqi Liu, Zheming Sun, James H. Clark, Xin Xu,* and Tao Tu,* Selective Catalytic Dehydrogenative Oxidation of Bio-polyols to Lact
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Sai Duan, Igor Ying Zhang, Zhen Xie, Xin Xu,* Identification of water hexamer on Cu(111) surfaces, J. Am. Chem. Soc., 2020, 142(15), 6902-6906. DOI: 10.1021/jacs.0c01549
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Jiajie Wu, Lingyun Shen, Zhe-Ning Chen, Qingshu Zheng, Xin Xu,* and Tao Tu,* Iridium-Catalyzed Selective Cross-Coupling of Ethylene Glycol and Methanol to Lactic Acid, Angewandte Chemie Internat
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Anxiang Guan, Zheng Chen, Yueli Quan, Chen Peng, Zhiqiang Wang, Tsun-Kong Sham, Chao Yang, Yali Ji, Linping Qian, Xin Xu, Gengfeng Zheng,* Boosting CO2 Electroreduction to CH4 via Tuning Neighbo
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Chen Ding, Tonghao Shen, Yuqi Yang and Xin Xu,* Involvement of the Vacancy Site Changes the Kinetic Trend Significantly: A Case Study on Formic Acid Decomposition, ACS Catal., 2020, 10(9), 5153-
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Shichao Li, Sai Duan, Zeqi Zha, Jinliang Pan, Luye Sun, Mengxi Liu,* Ke Deng,* Xin Xu,* Xiaohui Qiu,* Structural Phase Transitions of Molecular Self-Assembly Driven by Non-Bonded Metal Adatoms,
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Yonghao Gu and Xin Xu,* Extended Koopmans’ Theorem in the Adiabatic Connection Formalism: Applied to Doubly Hybrid Density Functionals, J. Chem. Phys., 2020, 153, 044109. DOI: 10.1063/5.0010743
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Yonghao Gu and Xin Xu,* Extended Koopmans’ Theorem at the Second Order Perturbation Theory, J. Comput. Chem., 2020, 41, 1165-1174. DOI: 10.1002/jcc.26163
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Renhe Wang, Zheng Chen, Mengjia Wu, Xin Xu,* Yongyao Xia,* ‘Theory-guided design of anode catalyst for hydrogenous liquid fuel’, J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.0c03928
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Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, An accurate single descriptor for ion-pi interactions, National Science Review, 2020, 7(6), 1036-1045
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Zhangyun Liu, Zheng Chen and Xin Xu,* Theoretical Analysis of an Anion-π Complex: I‒‧C6F6, Chin. J. Chem. Phys., 2020, 3, 285-290. DOI:10.1063/1674-0068/cjcp2005069.
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Zhangyun Liu, Zheng Chen and Xin Xu,* New insights into the ion-specific behaviors and design strategies for ion-π interactions, CCS Chem., 2020, 2, 904-915. DOI: 10.31635/ccschem.020.202000285.
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Bozhu Chen, Xin Xu,* XO-PBC: An accurate and efficient method for molecular crystals, J. Chem. Theory Comput, 2020, 16 (7) 4271-4285. DOI: 10.1021/acs.jctc.0c00232.
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Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu,* The Enhanced XPK Method to Deal with Timescale Disparity Problem among Different Reaction Pathways, J. Comput. Chem., 2020, 41, 2115-2123. DOI: 10
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Jiaquan Wang, Jiajie Wu, Zhening Chen, Daheng Wen, Jiangbo Chen, Qingshu Zheng, Xin Xu,* and Tao Tu,* Selective Mono-N-methylation of Nitroarenes with Methanol Catalyzed by Atomically Dispersed
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Jinkun Zhang, Qing Ye, Chao Yin, Anan Wu*, Xin Xu,* xOPBE: A specialized functional for accurate prediction of 13C chemical shifts, J. Phys. Chem. A, 2020, 124, 5824-5831.
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Igor Ying Zhang*, Xin Xu*, On the Top Rung of Jacob’s Ladder of Density Functional Theory: Toward Resolving the Dilemma of Self-Interaction Error and Non-Dynamic Correlation Error, WIRES: Comput. Mol.
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2020