近期论文
查看导师新发文章
（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）
Zheng Chen, Zhangyun Liu, and Xin Xu, Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces., Nature Communications. 2023, 14(1), 936, DOI 10.1038/s41467-023-36695-7
Zheng Chen, Zhangyun Liu, and Xin Xu, Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst, Nature Communications. 2023, 14(1), 2512, DOI10.1038/s41467-023-38307-w
Chen, B.; Xu, X., Discriminating and understanding molecular crystal polymorphism. Journal of Computational Chemistry 2023, 44 (9), 969-979.
Duan, S.; Tian, G.; Xu, X., A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules. JACS Au 2023, 3 (1), 86-92.
Duan, S.; Xu, X., Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matter. Journal of Physical Chemistry Letters 2023, 14 (29), 6726-6735.
Fang, Y.; Hu, R.; Ye, J.-Y.; Qu, H.; Zhou, Z.-Y.; Duan, S.; Tian, Z.-Q.; Xu, X., Revealing the interfacial water structure on a p-nitrobenzoic acid specifically adsorbed Au(111) surface. Chemical Science 2023, 14 (18), 4905-4912.
Ke, Z.; Weng, J.; Xu, X., Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. Journal of Computational Chemistry 2023, 44 (30), 2347-2357.
Li, F.; Zhang, Y.; Xia, F.; Xu, X., Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data. Physical Chemistry Chemical Physics 2023, 25 (18), 12882-12890.
Li, X.; Niu, K.; Duan, S.; Tang, Y.; Hao, Z.; Xu, Z.; Ge, H.; Rosen, J.; Bj?rk, J.; Zhang, H.; Xu, X.; Chi, L., Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111). Journal of the American Chemical Society 2023, 145 (8), 4545-4552.
Liu, J.; Wan, J.; Ren, Y.; Shao, X.; Xu, X.; Rao, L., DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. Journal of Chemical Information and Modeling 2023, 63 (15), 4850-4863.
Niu, W.; Chen, Z.; Guo, W.; Mao, W.; Liu, Y.; Guo, Y.; Chen, J.; Huang, R.; Kang, L.; Ma, Y.; Yan, Q.; Ye, J.; Cui, C.; Zhang, L.; Wang, P.; Xu, X.; Zhang, B., Pb-rich Cu grain boundary sites for selective CO-to-n-propanol electroconversion. Nature Communications 2023, 14 (1), 4882
Qu, H.; Tong, T.; Lei, Z.; Shi, P.; Yang, L.; Cao, X.; Gao, Y.; Hou, Z.; Xu, X.; Tian, Z., Exploring the theoretical foundation of molecular assembly: current status and opportunities. Scientia Sinica Chimica 2023, 53 (2), 145-173.
Wu, A.; Ye, Q.; Zhuang, X.; Chen, Q.; Zhang, J.; Wu, J.; Xu, X., Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts. Precision Chemistry 2023, 1 (1), 57-68.
Yang, Y.; Shen, T.; Xu, X., Understanding the Source of Error in First-Principles-Based Micro-Kinetic Modeling: Density Functional Theory Calculations Versus the Mean-Field Approximation. Journal of Physical Chemistry C 2023, 127 (20), 9631-9639.
Zeng, G.; Wu, J.; Shen, L.; Zheng, Q.; Chen, Z.-N.; Xu, X.; Tu, T., Modular Access to Quaternary α-Hydroxyl Acetates by Catalytic Cross-Coupling of Alcohols. ACS Catalysis 2023, 13 (3), 2061-2068.
Zhang, Y.; Ye, Z.; Li, C.; Chen, Q.; Aljuhani, W.; Huang, Y.; Xu, X.; Wu, C.; Bell, S. E. J.; Xu, Y., General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis. Nature Communications 2023, 14 (1), 1392.
Zhu, Z.; Xu, X., Focal-Point Analysis to Achieve Accurate CCSD(T) Data Set References for Static Polarizabilities. Journal of Chemical Theory and Computation 2023. 19 (11), 3112-3122.
Yali Ji, Zheng Chen, Ruilin Wei, Chao Yang, Yuhang Wang, Jie Xu, Hao Zhang, Anxiang Guan, Jiatang Chen, Tsun-Kong Sham, Jun Luo, Yaoyue Yang, Xin Xu*, and Gengfeng Zheng,* ‘Selective CO-to-acetate electroproduction via intermediate adsorption tuning on ordered Cu-Pd sites’, Nat. Catal., 2022, 5, 251-258. DOI: 10.1038/s41929-022-00757-8.
Yuqing Xiong, Juan Zeng, Fei Xia*, Qiang Cui, Xianming Deng*, and Xin Xu*, ‘Conformations and Binding Pockets of HRas and its GEF?HRas Complexes in the GTP Exchange Process’, J. Comput. Chem., 2022, 43(13) 906-916. DOI:10.1002/jcc.26846.
Juan Zeng, Jian Chen, Fei Xia*, Qiang Cui, Xianming Deng*, and Xin Xu*, ‘Identification of Functional Substates of KRas during GTP Hydrolysis with Enhanced Sampling Simulations’, Phys. Chem. Chem. Phys., 2022, 24(13) 7653-7665 . DOI:10.1039/D2CP00274D.
Wei Lin, Chen Yaru, Rao Li*, Liu Jiaqi, Ren Yanliang, Xu Xin*, Wan Jian*, ‘Cov_DOX: A method for structure prediction of covalent protein-ligand bindings’, J. Med. Chem., 2022, 65(7) 5528-5538. DOI:10.1021/acs.jmedchem.1c02007.
Wenjie Yan and Xin Xu*, ‘Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals’, J. Chem. Theory Comput., 2022, 18(5) 2931-2946. DOI:10.1021/acs.jctc.2c00055.
Yuqi Yang, Tonghao Shen, Xin Xu*, ‘Towards the Rational Design of Pt-based Alloy Catalysts for the Low-Temperature Water-Gas Shift Reaction: from Bulk to Single Atom Alloy’, Chem. Sci. , 2022, 13(21), 6385 – 6396. DOI:10.1039/d2sc01729f.
Wenjie Yan and Xin Xu*, ‘Analytic Gradients for Long-Range-Corrected XYG3 type of Doubly Hybrid Density Functionals: Theory, Implementation and Assessment’, J. Phys. Chem.A, 2022, 126(24) 3937-3946.DOI:10.1021/acs.jpca.2c01962.
Chunchun Li, Zheng Chen,Yiming Huang, Yingrui Zhang, Xinyuan Li, Ziwei Ye, Xin Xu*, Steven E.J. Bell*, Yikai Xu* ‘Uncovering strong π-metal interactions on Ag and Au nanosurfaces under ambient conditions by in-situ surface-enhanced Raman spectroscopy’,Chem, 2022, 8, 2514-2528.DOI:10.1016/j.chempr.2022.06.008.
Xiaoxiao Lu, Chenyao Shang, Lulu Li, Rongjun Chen, Bina Fu*, Xin Xu, Dong H. Zhang*, ‘Dynamical effects of SN2 reactivity suppression by microsolvation: dynamics simulations of F-(H2O) + CH3I on a 21-dimensional potential energy surface’,J. Phys. Chem. Lett.,2022, 13(23) 5253-5259. DOI:10.1021/acs.jpclett.2c01323.
Yuwei Zhang, Yunchu Wang, Fei Xia*, Zexing Cao*, and Xin Xu*, ‘Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method’, J. Chem. Theory Comput., 2022, 18(8) 4879-4890.DOI:10.1021/acs.jctc.2c00513.
Xiaoxiao Lu, Lulu Li, Xiaoren Zhang, Bina Fu*, Xin Xu, Dong H. Zhang*, ‘Unexpected steric hindrance failure in the Fˉ + (CH3)3CI SN2 reaction’, Nat. Commun., 2022, 13(1) 4427. DOI:10.1038/s41467-0222-32191-6.
Shiqian Tan, Yizhen Wang, Igor Ying Zhang*, Xin Xu, Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π–π, CH/π, and SH/π Non-Bonded Interactions, Chin. J. Chem. Phys., 2022, 35, 720. DOI: 10.1063/1674-0068/cjcp2206098.
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas G?rling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans J?rgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. K?ster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Fran?ois Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A.Wesolowski, Weitao Yang, Xin Xu ‘DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science’,Phys. Chem. Chem.Phys., 2022, 24,28700-28781. DOI: 10.1039/d2cp02827a.
Can Tang, Zheng Chen, Yajie Wang, Taishi Xiao, Xian Li, Changlin Zheng, Xin Xu*, Zhengzong Sun*, ‘Atomic Editing Copper Twin Boundary for Precision CO2 Reduction’, ACS Catal., 2022, 12(19) 11838-11844. DOI: 10.1021/acscatal.2c02647.
Bozhu Chen, Xin Xu*, ‘Discriminating and Understanding Molecular Crystal Polymorphism’, J. Comput. Chem. , 2022, DOI: 10.1002/JCC.27057.
Zheng Chen, Zhangyun Liu, Xin Xu*, 'Coverage-dependent microkinetics in heterogeneous catalysis powered by the maximum rate analysis', ACS Catal., 2021, 11 (15): 9333-9344. DOI: 10.1021/acscatal.1c01997.
Zheng Chen, He Wang, Zhangyun Liu, Xin Xu*, 'Dynamic and intermediate-specific local coverage controls the syngas conversion on Rh(111) surfaces: An operando theoretical analysis', ACS Catal., 2021, 11 (7): 3830-3841. DOI:10.1021/acscatal.0c05070.
Lingyun Shen, Zhe-Ning Chen, Qingshu Zheng, Jiajie Wu, Xin Xu*, Tao Tu*, ‘Selective transformation of vicinal glycols to α-Hydroxy acetates in water via a dehydrogenation and oxidization relay process by a self-supported single-site Iridium catalyst’, ACS Catal., 2021, 11(21), 12833-12839. DOI: 10.1021/acscatal.1c04354
Tonghao Shen, Yuqi Yang, Xin Xu*, 'Structure-reactivity relationship for nano-catalysts in the hydrogenation/dehydrogenation controlled reaction systems', Angew. Chem.Int. Ed., 2021, 60(50):26342-26345. DOI: 10.1002/anie.202109942.
Neil Qiang Su*, Xin Xu*, 'Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity', J. Chem. Phys., 2021, 154,174101. DOI: 10.1063/5.0047956.
He Wang, Tonghao Shen, Xin Xu*, 'A good prediction of the overall reaction rate may not mean a correct description of the reaction kinetics: A case study for CO oxidation on RuO2(110) surfaces', J. Phys. Chem. C, 2021, 125 (17): 9169-9177. DOI: 10.1021/acs.jpcc.1c01892.
Yizhen Wang, Yajing Li, Jun Chen, Igor Ying Zhang*, Xin Xu*, 'Doubly hybrid functionals close to chemical accuracy for both finite and extended systems: Implementation and test of XYG3 and XYGJ-OS', JACS Au, 2021, 1 (5): 543-549. DOI: 10.1021/jacsau.1c00011.
Igor Ying Zhang*, Xin Xu*, 'Exploring the limits of the XYG3-type doubly hybrid approximations for the main-group chemistry: The xDH@B3LYP model', J. Phys. Chem. Lett., 2021, 12 (10): 2638-2644. DOI: 10.1021/acs.jpclett.1c00360.
Juan Zeng, Jingwei Weng, Yuwei Zhang, Fei Xia*, Qiang Cui, Xin Xu*, 'Conformational features of ras: Key hydrogen-bonding interactions of GIn61 in the intermediate state during GTP hydrolysis', J. Phys. Chem. B, 2021, 125 (31): 8805-8813. DOI: 10.1021/acs.jpcb.1c04679.
Yajing Shen, Qingshu Zheng, Zhening Chen, Daheng Wen, James H. Clark, Xin Xu*, Tao Tu*, ‘Highly Efficient and Selective N?Formylation of Amines with CO2 and H2 Catalyzed by Porous Organometallic Polymers’, Angew. Chem. Intl. Ed., 2021, 60(8), 4125-4132. DOI: 10.1002/anie.202011260. (hot paper)
Zhengxiang Gu, Hao Shen, Zheng Chen, Yaoyue Yang, Chao Yang, Yali Ji, Yuhang Wang, Chan Zhu, Junlang Liu, Jun Li, Tsun-Kong Sham, Xin Xu*, Gengfeng Zheng*, ‘Efficient Electrocatalytic CO2 Reduction to C2+ Alcohols at Defect-Site-Rich Cu Surface’,Joule, 2021, 5(2), 429-440. DOI: 10.1016/j.joule.2020.12.011.
Igor Ying Zhang*, Xin Xu*, ‘On the Top Rung of Jacob’s Ladder of Density Functional Theory: Toward Resolving the Dilemma of SIE and NCE’, WIREs Comput. Mol. Sci., 2021, 11, e1490. DOI: 10.1002/wcms.1490.
Ruoxin Zheng, Igor Ying Zhang,* Xin Xu, 'Development and benchmark of lower scaling doubly hybrid density functional XYG3', Chem. J. Chin. Univ.-Chin., 2021, 42(7), 2210-2217. DOI:10.7503/cjcu20210308.
Jingwei Weng, Maohua Yang, Wenning Wang*, Xin Xu*, Zhongqun Tian, ‘Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis’, J. Am. Chem. Soc., 2020, 142(51), 21344-21352. DOI: 10.1021/jacs.0c09343.
Yonghao Gu, Xin Xu*, ‘A Correlation-Relaxation-Balanced Direct Method at the Second Order Perturbation Theory for Accurate Ionization Potential Predictions’, Phys. Chem. Chem. Phys., 2020, 22(39), 22342-22348. DOI: 10.1039/D0CP03430D.
Liming Zhao, K-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, Jun-ya Hasegawa*, ‘Extending Nudged Elastic Band Method to Reaction Pathways Involving Multiple Spin States’, J. Chem. Phys., 2020, 153(13), 134114. DOI: 10.1063/5.0021923.
Renhe Wang, Zheng Chen, Mengjia Wu, Xin Xu*, Yongyao Xia*, ‘Theory-Guided Design of Anode Catalyst for Hydrogenous Liquid Fuels’, J. Phys. Chem. C, 2020, 124(32), 17494-17502. DOI: 10.1021/acs.jpcc.0c03928.
Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, ‘An Accurate Single-Descriptor for Ion-π Interactions’, Natl. Sci. Rev., 2020, 7(6) 1036-1045. DOI: 10.1093/nsr/nwaa051.
Yonghao Gu, Xin Xu*, ‘Extended Koopmans’ Theorem at the Second Order Perturbation Theory’, J. Comput. Chem., 2020, 41, 1165-1174. DOI: 10.1002/jcc.26163.
Yonghao Gu, 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.
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’, ACS Nano, 2020, 14(5) 6331-6338. DOI: 10.1021/acsnano.0c02995.
Chen Ding, Tonghao Shen, Yuqi Yang, Xin Xu*, ‘Involvement of the Vacancy Site Changes the Kinetic Trend Significantly: A Case Study on Formic Acid Decomposition’, ACS Catal., 2020, 10(9), 5153-5162. DOI: 10.1021/acscatal.0c00361.
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 Neighboring Single Copper Sites’, ACS Energy Lett., 2020, 5(4), 1044-1053. DOI: 10.1021/acsenergylett.0c00018.
Jiajie Wu, Lingyun Shen, Zhening Chen, Qingshu Zheng, Xin Xu*, Tao Tu*, ‘Iridium-Catalyzed Selective Cross-Coupling of Ethylene Glycol and Methanol to Lactic Acid’, Angew. Chem. Int. Ed., 2020, 59(26), 10421-10425. DOI: 10.1002/anie.202002403.
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.
Jiajie Wu, Lingyun Shen, Sai Duan, Zhening Chen, Qingshu Zheng, Yaoqi Liu, Zheming Sun, James H. Clark, Xin Xu*, Tao Tu*, ‘Selective Catalytic Dehydrogenative Oxidation of Bio-polyols to Lactic Acid’, Angew. Chem. Int. Ed., 2020, 59, 13871-13878. DOI: 10.1002/anie.202004174.
Zhangyun Liu, Zheng Chen, 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.
Zhangyun Liu, Zheng Chen, 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.
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.
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: 10.1002/jcc.26374.
Jiaquan Wang, Jiajie Wu, Zhening Chen, Daheng Wen, Jiangbo Chen, Qingshu Zheng, Xin Xu*, Tao Tu*, ‘Selective Mono-N-methylation of Nitroarenes with Methanol Catalyzed by Atomically Dispersed NHC-Ir Solid Assemblies’, J. Catal., 2020, 389, 337-344. DOI: 10.1016/j.jcat.2020.06.004.
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. DOI: 10.1021/acs.jpca.0c02873.
He Wang, Tonghao Shen, Sai Duan, Zheng Chen, Xin Xu*, ‘Bistable Phenomena in CO Oxidation on Metal Surfaces: An Understanding from Extended Phenomenological Kinetics (XPK) Simulations’, ACS Catal., 2019, 9, 11116-11124. DOI: 10.1021/acscatal.9b03407.
Ruicong Wang, Kun Lan, Zheng Chen, Xingmiao Zhang, Chin-Te Hung, Wei Zhang, Changyao Wang, Shuai Wang, Aibing Chen, Wei Li*, Xin Xu, Dongyuan Zhao*, ‘Janus Mesoporous Sensor Devices for Simultaneous Multivariable Gases Detection’, Matter, 2019, 1, 1274-1284. DOI: 10.1016/j.matt.2019.07.004.
Na Cao, Zheng Chen, Ketao Zang, Jun Zhong, Jun Luo*, Xin Xu*, Gengfeng Zheng*, ‘Doping Strain Induced bi-Ti3+ Pairs for Efficient N2 Activation and Electrocatalytic Fixation’, Nat. Commun., 2019, 10, 2877. DOI: 10.1038/s41467-019-10888-5.
Lin Wei, Bo Chi, Yanliang Ren, Li Rao*, Jue Wu, Huan Shang, Jiaqi Liu, Yiting Xiao, Minghui Ma, Xin Xu*, Jian Wan*, ‘Conformation Search Across Multiple-Level Potential-Energy-Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures’, J. Chem. Theory Compt., 2019, 15, 4264. DOI: 10.1021/acs.jctc.8b01150.
陈征，徐昕*，“原位条件下理论模拟催化过程的挑战”，《催化与表界面化学学科前沿与发展战略》，《催化学报》（特刊），2019，S158-S164 (invited contribution).
Neil Qiang Su, Xin Xu*, ‘Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory’, J. Phys. Chem. Lett. 2019, 10, 2692?2699. DOI: 10.1021/acs.jpclett.9b01052.
Igor Ying Zhang, Xin Xu*, ‘Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation’, J. Phys. Chem. Lett. 2019, 10(10), 2617?2623. DOI: 10.1021/acs.jpclett.9b00946.
Tonghao Shen, Xin Xu*, ‘The XPK Package: A Comparison Between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method’, Chin. J. Chem. Phys., 2019, 32(1), 143-150. DOI: 10.1063/1674-0068/cjcp1901013. (invited contribution)
Igor Ying Zhang, Jianming Wu, Xin Xu*, ‘Accurate Heats of Formation of Polycyclic Saturated Hydrocarbons Predicted by Using the XYG3 Type of Doubly Hybrid Functionals’, J. Comput. Chem., 2019, 40, 1113-1122. DOI: 10.1002/jcc.25726.
Fangfang Li, Changwu Dong, Jun Chen, Jiaxing Liu, Fengyan Wang*, Xin Xu*, ‘The Harpooning Mechanism as Evidenced in the Oxidation Reaction of the Al Atom’, Chem. Sci., 2018, 9, 488-494. DOI: 10.1039/C7SC03314A.
Neil Qiang Su, Zhenyu Zhu, Xin Xu*, ‘Doubly Hybrid Density Functionals That Correctly Describe Both Density and Energy for Atoms’, Proc. Natl. Acad. Sci. U.S.A., 2018, 115(10), 2287-2292. DOI: 10.1073/pnas.1713047115.
Zheng Chen, He Wang, Neil Qiang Su, Sai Duan, Tonghao Shen, Xin Xu*, ‘Beyond the Mean-Field Microkinetics: Towards the Accurate and Efficient Theoretical Modelling in Heterogeneous Catalysis’, ACS Catal., 2018, 8, 5816-5826. DOI: 10.1021/acscatal.8b00943.
Yifei Wang, Zheng Chen, Peng Han, Yonghua Du,Xin Xu*, Gengfeng Zheng*, ‘Multiple Oxygen Vacancy-Bound, Single-Atomic Cu-substituted CeO2 for Selective CO2 Electrocatalytic Reduction to CH4’, ACS Catal., 2018, 8, 7113-7119. DOI: 10.1021/acscatal.8b01014.
Zhening Chen, Gang Fu, Igor Ying Zhang, Xin Xu*, ‘A New Insight into the Nonplanarity in Aromatic Metallabenzenes’, Inorg.Chem., 2018, 57(15), 9205-9214. DOI: 10.1021/acs.inorgchem.8b01213.
Kangli Wang, Meng Sun, Deng Cui, Anan Wu*, Xin Xu*, ‘Accurate Prediction of Nuclear Magnetic Resonance Shielding Constants: An Extension of the Focal-Point Analysis Method for Magnetic Parameter Calculations (FPA-M) for Improved Efficiency’, J. Chem. Phys., 2018, 149, 184101. DOI: 10.1063/1.5041979.
京公网安备 11010802027423号