Xin Xu

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 74

Top Venues

Nature communications

JACS Au

Journal of computational chemistry

Journal of chemical theory and computation

Fudan University

Xiamen University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Fudan University Jun 01 2010

China

Chair Prof. :: Chemistry

Xiamen University

China

full professor :: chemsitry department

Xiamen University

China

associated professor :: Department of chemistry

Education History

Xiamen University

China

PHD :: chemistry department

Publications

Yuqin Zhang, Da Wang, Guanping Wei, Baolei Li, Zongchang Mao, Si-Min Xu, Shaobin Tang, Jun Jiang, Zhenyu Li, Xijun Wang, Xin Xu
Engineering Spin Polarization of the Surface-Adsorbed Fe Atom by Intercalating a Transition Metal Atom into the MoS 2 Bilayer for Enhanced Nitrogen Reduction. JACS Au 4 (4) (2024)
An-An Wu, Qiwen Chen, Jin Feng, Jian-Liang Ye, Xin Xu
Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol. The journal of physical chemistry. A (2024)
Lei Ye, Meng Liao, Kun Zhang, Mengting Zheng, Yi Jiang, Xiangran Cheng, Chuang Wang, Qiuchen Xu, Chengqiang Tang, Pengzhou Li, Yunzhou Wen, Yifei Xu, Xuemei Sun, Peining Chen, Hao Sun, Yue Gao, Ye Zhang, Bingjie Wang, Jun Lu, Haoshen Zhou, Yong-Gang Wang, Yong-Yao Xia, Xin Xu, Huisheng Peng
A rechargeable calcium-oxygen battery that operates at room temperature. Nature 626 (7998) (2024)
Lei Ye, Meng Liao, Kun Zhang, Mengting Zheng, Yi Jiang, Xiangran Cheng, Chuang Wang, Qiuchen Xu, Chengqiang Tang, Pengzhou Li, Yunzhou Wen, Yifei Xu, Xuemei Sun, Peining Chen, Hao Sun, Yue Gao, Ye Zhang, Bingjie Wang, Jun Lu, Haoshen Zhou, Yong-Gang Wang, Yong-Yao Xia, Xin Xu, Huisheng Peng
A rechargeable calcium-oxygen battery that operates at room temperature. Nature 626 (7998) (2024)
Lei Ye, Meng Liao, Kun Zhang, Mengting Zheng, Yi Jiang, Xiangran Cheng, Chuang Wang, Qiuchen Xu, Chengqiang Tang, Pengzhou Li, Yunzhou Wen, Yifei Xu, Xuemei Sun, Peining Chen, Hao Sun, Yue Gao, Ye Zhang, Bingjie Wang, Jun Lu, Haoshen Zhou, Yong-Gang Wang, Yong-Yao Xia, Xin Xu, Huisheng Peng
A rechargeable calcium-oxygen battery that operates at room temperature. Nature 626 (7998) (2024)
Yizhen Wang, Zihan Lin, Runhai Ouyang, Bin Jiang, Igor Ying Zhang, Xin Xu
Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory. JACS Au 4 (8) (2024)
An-An Wu, Qiwen Chen, Jin Feng, Jian-Liang Ye, Xin Xu
Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol. The journal of physical chemistry. A 128 (24) (2024)
Fangchen Hu, Yiqiu Wang, Juan Zeng, Xianming Deng, Fei Xia, Xin Xu
Unveiling the State Transition Mechanisms of Ras Proteins through Enhanced Sampling and QM/MM Simulations. The journal of physical chemistry. B 128 (6) (2024)
Fangchen Hu, Yiqiu Wang, Juan Zeng, Xianming Deng, Fei Xia, Xin Xu
Unveiling the State Transition Mechanisms of Ras Proteins through Enhanced Sampling and QM/MM Simulations. The journal of physical chemistry. B 128 (6) (2024)
Qianjun Xu, Maohua Yang, Jie Ji, Jingwei Weng, Wenning Wang, Xin Xu
Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. Journal of chemical information and modeling 64 (13) (2024)
Yuqin Zhang, Da Wang, Guanping Wei, Baolei Li, Zongchang Mao, Si-Min Xu, Shaobin Tang, Jun Jiang, Zhenyu Li, Xijun Wang, Xin Xu
Engineering Spin Polarization of the Surface-Adsorbed Fe Atom by Intercalating a Transition Metal Atom into the MoS 2 Bilayer for Enhanced Nitrogen Reduction. JACS Au 4 (4) (2024)
Fangchen Hu, Yiqiu Wang, Juan Zeng, Xianming Deng, Fei Xia, Xin Xu
Unveiling the State Transition Mechanisms of Ras Proteins through Enhanced Sampling and QM/MM Simulations. The journal of physical chemistry. B (2024)
Qianjun Xu, Maohua Yang, Jie Ji, Jingwei Weng, Wenning Wang, Xin Xu
Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. Journal of chemical information and modeling (2024)
Jiaqi Liu, Jian Wan, Yanliang Ren, Xubo Shao, Xin Xu, Li Rao
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. Journal of chemical information and modeling (2023)
Yuan Fang, Ren Hu, Jin-Yu Ye, Hang Qu, Zhi-You Zhou, Sai Duan, Zhong-Qun Tian, Xin Xu
Revealing the interfacial water structure on a p -nitrobenzoic acid specifically adsorbed Au(111) surface. Chemical science 14 (18) (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Accurate descriptions of molecule-surface interactions in electrocatalytic CO 2 reduction on the copper surfaces. Nature communications 14 (1) (2023)
Yingrui Zhang, Ziwei Ye, Chunchun Li, Qinglu Chen, Wafaa Aljuhani, Yiming Huang, Xin Xu, Chunfei Wu, Steven E J Bell, Yikai Xu
General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis. Nature communications 14 (1) (2023)
Xuechao Li, Kaifeng Niu, Sai Duan, Yanning Tang, Zhengming Hao, Zhichao Xu, Haitao Ge, Johanna Rosen, Jonas Björk, Haiming Zhang, Xin Xu, Lifeng Chi
Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111). Journal of the American Chemical Society 145 (8) (2023)
Sai Duan, Xin Xu
Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matter. The journal of physical chemistry letters (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO 2 single-atom catalyst. Nature communications 14 (1) (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO 2 single-atom catalyst. Nature communications 14 (1) (2023)
Xuechao Li, Kaifeng Niu, Sai Duan, Yanning Tang, Zhengming Hao, Zhichao Xu, Haitao Ge, Johanna Rosen, Jonas Björk, Haiming Zhang, Xin Xu, Lifeng Chi
Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111). Journal of the American Chemical Society (2023)
Fengyu Li, Yuwei Zhang, Fei Xia, Xin Xu
Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data. Physical chemistry chemical physics : PCCP 25 (18) (2023)
Yingrui Zhang, Ziwei Ye, Chunchun Li, Qinglu Chen, Wafaa Aljuhani, Yiming Huang, Xin Xu, Chunfei Wu, Steven E J Bell, Yikai Xu
General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis. Nature communications 14 (1) (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Accurate descriptions of molecule-surface interactions in electrocatalytic CO 2 reduction on the copper surfaces. Nature communications 14 (1) (2023)
Yuan Fang, Ren Hu, Jin-Yu Ye, Hang Qu, Zhi-You Zhou, Sai Duan, Zhong-Qun Tian, Xin Xu
Revealing the interfacial water structure on a p -nitrobenzoic acid specifically adsorbed Au(111) surface. Chemical science 14 (18) (2023)
Shuai Yan, Zheng Chen, Yangshen Chen, Chen Peng, Xingyu Ma, Ximeng Lv, Zhehao Qiu, Yong Yang, Yao-Yue Yang, Min Kuang, Xin Xu, Gengfeng Zheng
High-Power CO 2 -to-C 2 Electroreduction on Ga-Spaced, Square-like Cu Sites. Journal of the American Chemical Society (2023)
Wenzhe Niu, Zheng Chen, Wen Guo, Wei Mao, Yi Liu, Yunna Guo, Jingzhao Chen, Rui Huang, Lin Kang, Yiwen Ma, Qisheng Yan, Jinyu Ye, Chunyu Cui, Liqiang Zhang, Peng Wang, Xin Xu, Bo Zhang
Pb-rich Cu grain boundary sites for selective CO-to-n-propanol electroconversion. Nature communications 14 (1) (2023)
Zhenyu Zhu, Xin Xu
Focal-Point Analysis to Achieve Accurate CCSD(T) Data Set References for Static Polarizabilities. Journal of chemical theory and computation (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Accurate descriptions of molecule-surface interactions in electrocatalytic CO 2 reduction on the copper surfaces. Nature communications 14 (1) (2023)
Yingshuai Jia, Zheng Chen, Boxu Gao, Zhangyun Liu, Tianlan Yan, Zhuxin Gui, Xianping Liao, Wenbiao Zhang, Qingsheng Gao, Yahong Zhang, Xin Xu, Yi Tang
Directional Electrosynthesis of Adipic Acid and Cyclohexanone by Controlling the Active Sites on NiOOH. Journal of the American Chemical Society (2023)
Shuzhuang Sun, Zheng Chen, Yikai Xu, Yuanyuan Wang, Yingrui Zhang, Catherine Dejoie, Shaojun Xu, Xin Xu, Chunfei Wu
Potassium-Promoted Limestone for Preferential Direct Hydrogenation of Carbonates in Integrated CO 2 Capture and Utilization. JACS Au 4 (1) (2023)
Fengyu Li, Yuwei Zhang, Fei Xia, Xin Xu
Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data. Physical chemistry chemical physics : PCCP 25 (18) (2023)
Zheng Chen, Zhangyun Liu, Xin Xu
Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO 2 single-atom catalyst. Nature communications 14 (1) (2023)
Shuzhuang Sun, Zheng Chen, Yikai Xu, Yuanyuan Wang, Yingrui Zhang, Catherine Dejoie, Shaojun Xu, Xin Xu, Chunfei Wu
Potassium-Promoted Limestone for Preferential Direct Hydrogenation of Carbonates in Integrated CO 2 Capture and Utilization. JACS Au 4 (1) (2023)
Juan Zeng, Jian Chen, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
Identification of functional substates of KRas during GTP hydrolysis with enhanced sampling simulations. Physical chemistry chemical physics : PCCP 24 (13) (2022)
Xiaoxiao Lu, Lulu Li, Xiaoren Zhang, Bina Fu, Xin Xu, Donghui Zhang
Dynamical Effects of S N 2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F - (H 2 O) + CH 3 I Reaction on a 21-Dimensional Potential Energy Surface. The journal of physical chemistry letters (2022)
Wenjie Yan, Xin Xu
Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals. Journal of chemical theory and computation 18 (5) (2022)
Yuqing Xiong, Juan Zeng, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process. Journal of computational chemistry 43 (13) (2022)
Sai Duan, Guang-Jun Tian, Xin Xu
A General Framework of Scanning Tunneling Microscopy Based on Bardeen's Approximation for Isolated Molecules. JACS Au 3 (1) (2022)
Yuqi Yang, Tonghao Shen, Xin Xu
Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys. Chemical science 13 (21) (2022)
Xiaoxiao Lu, Chenyao Shang, Lulu Li, Rongjun Chen, Bina Fu, Xin Xu, Donghui Zhang
Unexpected steric hindrance failure in the gas phase F - + (CH 3 ) 3 CI S N 2 reaction. Nature communications 13 (1) (2022)
Yuwei Zhang, Yunchu Wang, Fei Xia, Zexing Cao, Xin Xu
Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method. Journal of chemical theory and computation 18 (8) (2022)
Wenjie Yan, Xin Xu
Analytic Gradients for the Long-Range-Corrected XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment. The journal of physical chemistry. A 126 (24) (2022)
Andrew M Wibowo-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, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François 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 I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Bozhu Chen, Xin Xu
Discriminating and understanding molecular crystal polymorphism. Journal of computational chemistry 44 (9) (2022)
Sai Duan, Guang-Jun Tian, Xin Xu
A General Framework of Scanning Tunneling Microscopy Based on Bardeen's Approximation for Isolated Molecules. JACS Au 3 (1) (2022)
Lin Wei, Yaru Chen, Jiaqi Liu, Li Rao, Yanliang Ren, Xin Xu, Jian Wan
Cov_DOX: A Method for Structure Prediction of Covalent Protein-Ligand Bindings. Journal of medicinal chemistry 65 (7) (2022)
Bozhu Chen, Xin Xu
Discriminating and understanding molecular crystal polymorphism. Journal of computational chemistry (2022)
Christopher W Jones, Wasiu Lawal, Xin Xu
Emerging Chemistry & Machine Learning. JACS Au 2 (3) (2022)
Yonghao Gu, Zhenyu Zhu, Xin Xu
Second-Order Analytic Derivatives for XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Application to Harmonic and Anharmonic Vibrational Frequency Calculations. Journal of chemical theory and computation 17 (8) (2021)
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 1 (5) (2021)
Juan Zeng, Jingwei Weng, Yuwei Zhang, Fei Xia, Qiang Cui, Xin Xu
Conformational Features of Ras: Key Hydrogen-Bonding Interactions of Gln61 in the Intermediate State during GTP Hydrolysis. The journal of physical chemistry. B 125 (31) (2021)
Igor Ying Zhang, Xin Xu
Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model. The journal of physical chemistry letters 12 (10) (2021)
Yajing Shen, Qingshu Zheng, Zhe-Ning 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. Angewandte Chemie (International ed. in English) 60 (8) (2021)
Christopher W Jones, Hyunjoo Lee, Xin Xu, Wasiu Lawal
JACS Au at Pacifichem 2021. JACS Au 1 (12) (2021)
Tonghao Shen, Yuqi Yang, Xin Xu
Structure-Reactivity Relationship for Nano-Catalysts in the Hydrogenation/Dehydrogenation Controlled Reaction Systems. Angewandte Chemie (International ed. in English) 60 (50) (2021)
Yonghao Gu, Xin Xu
Symmetry Dilemma of Doubly Hybrid Density Functionals for Equilibrium Molecular Property Calculations. Journal of chemical theory and computation (2021)
Jiajie Wu, Lingyun Shen, Sai Duan, Zhe-Ning Chen, Qingshu Zheng, Yaoqi Liu, Zheming Sun, James H Clark, Xin Xu, Tao Tu
Selective Catalytic Dehydrogenative Oxidation of Bio-Polyols to Lactic Acid. Angewandte Chemie (International ed. in English) 59 (33) (2020)
Sai Duan, Igor Ying Zhang, Zhen Xie, Xin Xu
Identification of Water Hexamer on Cu(111) Surfaces. Journal of the American Chemical Society 142 (15) (2020)
Jingwei Weng, Maohua Yang, Wenning Wang, Xin Xu, Zhong-Qun Tian
Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis. Journal of the American Chemical Society 142 (51) (2020)
Bozhu Chen, Xin Xu
XO-PBC: An Accurate and Efficient Method for Molecular Crystals. Journal of chemical theory and computation 16 (7) (2020)
Jiajie Wu, Lingyun Shen, Zhe-Ning Chen, Qingshu Zheng, Xin Xu, Tao Tu
Iridium-Catalyzed Selective Cross-Coupling of Ethylene Glycol and Methanol to Lactic Acid. Angewandte Chemie (International ed. in English) 59 (26) (2020)
Shichao Li, Sai Duan, Zeqi Zha, Jinliang Pan, Luye Sun, Xiaohui Qiu, Ke Deng, Xin Xu, Xiaohui Qiu
Structural Phase Transitions of Molecular Self-Assembly Driven by Nonbonded Metal Adatoms. ACS nano 14 (5) (2020)
Yonghao Gu, Xin Xu
Extended Koopmans' theorem at the second-order perturbation theory. Journal of computational chemistry 41 (12) (2020)
Jinkun Zhang, Qing Ye, Chao Yin, An-An Wu, Xin Xu
xOPBE: A Specialized Functional for Accurate Prediction of 13C Chemical Shifts. The journal of physical chemistry. A 124 (28) (2020)
Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways. Journal of computational chemistry 41 (24) (2020)
Na Cao, Zheng Chen, Ketao Zang, Jie Xu, Jun Zhong, Jun Luo, Xin Xu, Gengfeng Zheng
Doping strain induced bi-Ti3+ pairs for efficient N2 activation and electrocatalytic fixation. Nature communications 10 (1) (2019)
Neil Qiang Su, Xin Xu
Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. The journal of physical chemistry letters 10 (11) (2019)
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. The journal of physical chemistry letters 10 (10) (2019)
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. Journal of chemical theory and computation 15 (7) (2019)
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. Journal of computational chemistry 40 (10) (2018)
Zhe-Ning Chen, Gang Fu, Igor Ying Zhang, Xin Xu
Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism. Inorganic chemistry 57 (15) (2018)
Jun Chen, Neil Qiang Su, Xin Xu, Dong H Zhang
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. Journal of computational chemistry 38 (27) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Xin Xu