吴新平，男，1989年1月生
特聘研究员，博士生导师
办公室：实验十四楼309室
Email: xpwu@ecust.edu.cn
ORCID: https://orcid.org/0000-0003-3147-8333
招生专业：工业催化
教育及工作经历：
2007.9-2011.7， 公司，应用化学（材料），本科
2011.9-2016.6， 公司，工业催化，博士
2016.7-2019.10，美国明尼苏达大学（University of Minnesota），博士后
2019.11-今， 公司，计算化学中心、工业催化研究所，特聘研究员
主要研究方向及成果：
主要从事理论与计算化学研究，重点关注量子力学和分子力学组合（QM/MM）方法和程序开发、分子力场开发、催化理论计算以及激发态电子结构计算，研究的材料主要包括金属有机框架（MOF）、共价有机框架（COF）、金属以及金属氧化物等。至今发表了专著1部（章）以及期刊论文40篇，其中以第一或通讯作者发表期刊论文30篇，包括2篇Phys. Rev. Lett.，4篇J. Am. Chem. Soc.，2篇Nat. Commun.，3篇ACS Catal.，1篇J. Chem. Theory Comput.等。同时，作为主要开发者参与开发了计算化学程序QMMM。
所获荣誉：
1. 国家海外高层次青年人才（2021）
2. 上海市海外高层次人才（2020）
3. PG电子(中国)官方网站“化学之星”（2020）
主要学术兼职：
1. 上海市稀土学会第七届理事会理事
2. 学术期刊《Resources Chemicals and Materials》责任编委
代表性成果：
专著
1. “Photo-Induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks”,
Xin-Ping Wu and Donald G. Truhlar*, in Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces, edited by D. Kilin, S. Kilina, and Y. Han (American Chemical Society Symposium Series, Washington, DC, 2019), Chapter 14.
论文（*：通讯；#：共同一作）
1. Role of Low-Coordinated Ce in Hydride Formation and Selective Hydrogenation Reactions on CeO2 Surfaces
Zhi-Qiang Wang#, De-Ren Chu#, Hui Zhou, Xin-Ping Wu*, and Xue-Qing Gong*
ACS Catal.12, 624–632 (2022)
2. Responses of Defect-Rich Zr-Based Metal−Organic Frameworks toward NH3 Adsorption
Tatchamapan Yoskamtorn#, Pu Zhao#, Xin-Ping Wu*, Kirsty Purchase, Fabio Orlandi, Pascal Manuel, James Taylor, Yiyang Li, Sarah Day, Lin Ye, Chiu C. Tang, Yufei Zhao, and S. C. Edman Tsang*
J. Am. Chem. Soc.143, 3205–3218 (2021)
3. Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy
Junchao Chen#, Michael A. Hope#, Zhiye Lin, Meng Wang, Tao Liu, David M. Halat, Yujie Wen, Teng Chen, Xiaokang Ke, Pieter C. M. M. Magusin, Weiping Ding, Xifeng Xia, Xin-Ping Wu*, Xue-Qing Gong, Clare P. Grey*, and Luming Peng*
J. Am. Chem. Soc.142, 11173–11182 (2020)
4. Polar Surface Structure of Oxide Nanocrystals Revealed with Solid-State NMR Spectroscopy
Junchao Chen#, Xin-Ping Wu#,*, Michael A. Hope#, Kun Qian, David M. Halat, Tao Liu, Yuhong Li, Li Shen, Xiaokang Ke, Yujie Wen, Jia-Huan Du, Pieter C. M. M. Magusin, Subhradip Paul, Weiping Ding, Xue-Qing Gong, Clare P. Grey*, and Luming Peng*
Nat. Commun.10, 5420 (2019)
5. Computational Studies of Photocatalysis with Metal-Organic Frameworks (part of a special issue of Energy & Environmental Materials on “Advances in Theoretical Methodologies and Computational Modeling”)
Xin-Ping Wu*, Indrani Choudhuri, and Donald G. Truhlar*
Energy Environ. Mater. 2, 251–263 (2019)
6. Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
Xin-Ping Wu*, Laura Gagliardi, and Donald G. Truhlar*
J. Chem. Theory Comput. 15, 4208–4217 (2019)
7. Cerium Metal-Organic Framework for Photocatalysis
Xin-Ping Wu*, Laura Gagliardi*, and Donald G. Truhlar*
J. Am. Chem. Soc. 140, 7904–7912 (2018)
8. Distinguishing Faceted Oxide Nanocrystals with 17O Solid-State NMR Spectroscopy
Yuhong Li#, Xin-Ping Wu#, Ningxin Jiang, Ming Lin, Li Shen, Haicheng Sun, Yongzheng Wang, Meng Wang, Xiaokang Ke, Zhiwu Yu, Fei Gao, Lin Dong, Xuefeng Guo, Wenhua Hou, Weiping Ding, Xue-Qing Gong*, Clare P. Grey, and Luming Peng*
Nat. Commun. 8, 581 (2017)
9. The Critical Role of Water in the Ring Opening of Furfural Alcohol to 1,2-Pentanediol
Rongfang Ma#, Xin-Ping Wu#, Tao Tong, Zheng-Jiang Shao, Yanqin Wang*, Xiaohui Liu, Qineng Xia*, and Xue-Qing Gong*
ACS Catal. 7, 333–337 (2017)
10. High-Performance PdNi Nanoalloy Catalyst in situ Structured on Ni Foam for Catalytic Deoxygenation of Coalbed Methane: Experimental and DFT Studies
Qiaofei Zhang#, Xin-Ping Wu#, Yakun Li, Ruijuan Chai, Guofeng Zhao*, Chunzheng Wang, Xue-Qing Gong*, Ye Liu, and Yong Lu*
ACS Catal. 6, 6236–6245 (2016)
11. Clustering of Oxygen Vacancies at CeO2(111): Critical Role of Hydroxyls
Xin-Ping Wu and Xue-Qing Gong*
Phys. Rev. Lett. 116, 086102 (2016)
12. Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions
Xin-Ping Wu and Xue-Qing Gong*
J. Am. Chem. Soc. 137, 13228–13231 (2015)