u研究领域：

锕系与硼计算化学课题组（CABC）主要关注锕系化学和硼基催化烷烃脱氢机制，采用包括量子化学、基于分子力场和第一性原理的分子动力学、以及QM/MM方法研究锕系配位化学和多相催化反应机制。目前主要在以下两个方向开展研究：

1. 理论与计算化学：主要研究f区元素溶液动力学和生物物理，包括锕系溶液动力学和配位化学, 生物无机化学, 均相催化等；

2. 多相催化理论计算：主要研究硼基催化剂催化的低碳烷烃氧化脱氢机制，并尝试将大数据机器学习方法引入多相催化理论研究。

u代表工作：

  近年来的工作主要围绕非金属硼基催化体系理论计算和锕系计算化学开展，代表性工作如下：

1. 非金属硼基催化剂催化低碳烷烃氧化脱氢机制：研究了六方氮化硼高效催化低碳烷烃氧化脱氢的机制，提出了硼羟基(B-OH)为催化活性位的观点，并推测了可能的反应途径，揭示了硼物种氧化脱氢的活性起源，确定烷烃在硼基催化剂上的活化方式和重组路径(ChemCatChem 2017, 9, 1788-1793. Chin. J. Catal. 2017, 38: 389-395. ibid 2018, 39: 908-913. ACS Catal. 2019, 9, 1621-1630)。

2. 锕系溶液动力学：研究亲水/疏水表面、腐殖酸、铀酰离子三元体系在水环境中的行为，发现材料表面形貌强烈影响铀酰离子的吸附容量，而材料骨架的刚性会影响铀酰离子的吸附强度。该项工作发表在环境领域知名期刊(Environ. Sci. Technol. 2016, 50, 11121-11128. Ibid 2019, 53, 5102−5110)。

3. 锕系生物物理：研究了关键锕系离子(Th,U,Np,Pu,Am,Cm)与噬铁素-噬铁蛋白的相互作用，明晰了噬铁素的动力学及其与锕系离子的结合机制和配合物的动力学(Phys. Chem. Chem. Phys. 2019, 21, 16017-16031)。

4. 新冠肺炎病毒高传染性根源探究--刺突蛋白的作用：根据对新冠病毒游离态及与靶向蛋白的结合态的研究，发现2019-nCoV的刺突蛋白的结合域在游离态可发生折叠来保护其结合界面的氨基酸残基免遭免疫系统的捕获，而在抵达受体蛋白后，又可打开结合界面，各氨基酸残基最大程度地与受体蛋白建立相互作用。这项发现为靶向刺突蛋白的抗体设计以及临床病理研究提供了新的思路。

     

u  团队成员：

     博士后（助理研究员）：刘子义

     在学学生（博士）：白亚（2017），王勤（2018）

     已毕业的学生和已离组的研究人员：

     刘子义（2016）         夏苗仁（2014-2020）    徐德庭（2018-2020）    谢慈良（2018-2019）    刘羽冰（2017-2018）

     陈宗元（2017-2018）    马  磊（2017-2018）    凌鸿财（2015-2016）    兰  图（2014-2017）    谈荣日（2014-2017）

     任  旭（2013-2016）    王  会（2013-2017）    杨  霞（2012-2016）    胡德平（2012-2013）    曾景晖（2012-2013）

     梁燕妮（2012-2013）    吴静怡（2011-2015）    王主祥（2011-2012）    杨树斌（2011-2012）

u  Publications

2020

[20.8] Wen-Duo Lu, Xin-Qian Gao, Quan-Gao Wang, Wen-Cui Li, Zhen-Chao Zhao, Dong-Qi Wang, An-Hui Lu, Ordered macroporous boron phosphate crystals as metal-free catalysts for the oxidative dehydrogenation of propane. Chin. J. Catal. 2020, 41, 1837-1845.

[20.7] Ciliang Xie, Wenkai Chen*, Zhifang Chai, Dongqi Wang*, The oxo exchange reaction mechanism of americyl(VI): a density functional theory study. J. Radioanal. Nucl. Chem. 2020, 324, 857–868. DOI: 10.1007/s10967-020-07097-6

[20.6] Chao Zhang*, Yu Cao, Xing Dai, Xian-Yong Ding, Leilei Chen, Bing-Sheng Li, Dong-Qi Wang*, Ab-initio study of electronic and magnetic properties of boron- and nitrogen-doped penta-graphene. Nanomaterials 2020, 10, 816(1-12). doi:10.3390/nano10040816.

[20.5] Miaoren Xia, Xia Yang,* Zhifang Chai, and Dongqi Wang*, Stronger Hydration of Eu(III) Impedes Its Competition against Am(III) in Binding with N‑donor Extractants. Inorg. Chem. 2020, 59, 6267-6278. https://dx.doi.org/10.1021/acs.inorgchem.0c00374

[20.4] Ziyi Liu, Miaoren Xia, Zhifang Chai and Dongqi Wang*,"Parameterization and validation of Amber force field for Np⁴⁺, Am³⁺, and Cm³⁺", Acta Phys. –Chim. Sin., 2020, 36, 1908035(in Chinese)

[20.3] Qin Wang, Miaoren Xia, Ziyi Liu, Yu-Fei Song*, Zhifang Chai, and Dongqi Wang*, Comparative study of the biphasic behavior of Cyanex301 and its two analogs by molecular dynamics simulations. Advanced Theory and Simulations. 2020, 1900242.

[20.2] Yanxiao Liu, Ruozhuang Liu, Wanjian Ding*, Dongqi Wang*, Evaluation of Influencing Factors in Tetravalent Uranium Complex-Mediated CO₂ Functionalization by Density Functional Theory. J. Phys. Chem. A 2020, 124, 13, 2683-2693. https://doi.org/10.1021/acs.jpca.0c00724 (Pub.:March 10, 2020)

[20.1] Ziyi Liu, Xu Ren, Rongri Tan, Zhifang Chai, Dongqi Wang*, Key factors determining efficiency of liquid-liquid extraction: implications from molecular dynamics simulations of biphasic behaviors of CyMe4-BTPhen and its Am(III) complexes. J. Phys. Chem. B, 2020, 124, 9, 1751-1766.

2019

[19.7] Wen-Duo Lu, Dongqi Wang*, Zhenchao Zhao, Wei Song, Wen-Cui Li, and An-Hui Lu*, Supported boron oxide catalysts for selective and low temperature oxidative dehydrogenation of propane. ACS Catal. 2019, 9, 8263-8270.

[19.6] Ziyi Liu, Zhifang Chai, Dongqi Wang*, The folding equilibria of enterobactin enantiomers and their interaction with actinides. Phys. Chem. Chem. Phys. 2019, 21, 16017-16031.

[19.5] Wenbao Ma, Yunxiang Qiao, Nils Theyssen, Qingqing Zhou, Difan Li, Bingjie Ding, Dongqi Wang*, Zhenshan Hou*, A mononuclear tantalum catalyst with a peroxocarbonate ligand for olefin epoxidation in compressed CO₂. Catal. Sci. Technol., 2019, 9, 1621-1630.

[19.4] Tu Lan, Jiali Liao, Yuanyou Yang, Zhifang Chai, Ning Liu*, Dongqi Wang*, Competition/Cooperation between Humic Acid and Graphene Oxide in Uranyl Adsorption Implicated by Molecular Dynamics Simulations. Environ. Sci. Technol. 2019, 53, 5102-5110. DOI: 10.1021/acs.est.9b00656.

[19.3] 夏苗仁，刘子义，柴之芳，王东琪*, 基于分子力场的镧系和锕系元素分子动力学研究进展. 核化学与放射化学（创刊40周年特刊） 2019, 41, 91-114.(Advances in Force Field Development and MolecularDynamics Simulation of Lanthanides and Actinides. Journal of Nuclear and Radiochemistry. 2019, 41, 1, 91-114)

[19.2] Xing Gao, Miaoren Xia, Chunhao Yuan, Leijie Zhou, Wei Sun, Cheng Li, Bo Wu, Dongyu Zhu, Cheng Zhang, Bing Zheng, Dongqi Wang, Hongchao Guo*, Enantioselective Synthesis of Chiral Medium-Sized Cyclic Compounds via Tandem Cycloaddition/Cope Rearrangement Strategy. ACS Catal. 2019, 9, 1645-1654.

[19.1] Hong Tu, Tu Lan, Guoyuan Yuan, Changsong Zhao, Jun Liu, Feize Li, Jijun Yang, Jiali Liao, Yuanyou Yang, Dongqi Wang, Ning Liu*, The influence of humic substances on uranium biomineralization induced by Bacillus sp. dwc-2. J. Environ. Radioact. 2019, 197, 23-29.

2018

[18.3] Wanjian Ding*, Yanxiao Liu, and Dongqi Wang*, Computational comparative mechanistic study of C-E (E=C,N,O,S) couplings via CO2 activation mediated by uranium(III) complexes. Chem. Eur. J. 2018, 24, 19289-19299.

[18.2] Jianjun Liang, Ping Li, Xiaolan Zhao, Ziyi Liu, Qiaohui Fan*, Zhan Li, Jiaxing Li, Dongqi Wang*, Distinct interface behaviors of Ni(II) on graphene oxide and oxidized carbon nanotubes triggered by different topological aggregations. Nanoscale, 2018, 10, 1383-1393.

[18.1] Lei Shi, Dongqi Wang, An-Hui Lu, A viewpoint on catalytic origin of boron nitride in oxidative dehydrogenation of light alkanes. Chin. J. Catal. 2018, 39: 908-913.

2017

[17.8] Miaoren Xia, Zhifang Chai, Dongqi Wang*, Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations. J. Phys. Chem. B 2017, 121, 5718-5729.

[17.7] Yinglin Shen*, Ziyi Liu, Xia Yang, Hui Wang, Zhifang Chai, Dongqi Wang* Experimental and Theoretical Study of the Extraction of UO₂²⁺ by Malonamides in Ionic Liquids. Ind. Eng. Chem. Res. 2017, 56 (44), 12708-12716.

[17.6] Bo Li, Lei Wang, Yang Li, Dongqi Wang, Rui Wen, Xinghua Guo, Shoujian Li*, Lijian Ma*, Yin Tian* Conversion of supramolecular organic framework to uranyl-organic coordination complex: a new “matrix-free” strategy for highly efficient capture of uranium. RSC Adv. 2017, 7, 8985–8993.

[17.5] Lei Shi, Dongqi Wang, Wei Song, Dan Shao, Wei-Ping Zhang, An-Hui Lu, Edge-hydroxylated Boron Nitride for Oxidative Dehydrogenation of Propane to Propylene. ChemCatChem, 2017, 9, 1788-1793.

[17.4] Lei Shi, Bing Yan, Dan Shao, Fan Jiang, Dongqi Wang*, An-Hui Lu* Selective oxidative dehydrogenation of ethane to ethylene over a hydroxylated boron nitride catalyst. Chin. J. Catal. 2017, 38: 389-395.

[17.3] Hui Wang, Zhifang Chai, Dongqi Wang* Influence of anions on the adsorption of uranyl on hydroxylated α-SiO2(001): A first-principle study. Green Energy & Environ. 2017, 2, 30-41.

[17.2] Meng Wang, Wanjian Ding*, Dongqi Wang* Binding of uranyl to transferrin implicated by density functional theory study. RSC Adv. 2017, 7, 3667-3675.

[17.1] Meixiu Yang, Wanjian Ding*, Dongqi Wang* A density functional theory study on the interaction of AnO₂ⁿ⁺ (An=U/Np/Pu, n=1,2) with three expanded porphyrins. New J. Chem. 2017, 41, 63-74.

2016

[16.9] Chunhao Yuan, Leijie Zhou, Miaoren Xia, Zhanhu Sun, Dongqi Wang, Hongchao Guo, Phosphine-Catalyzed Enantioselective [4 + 3] Annulation of Allenoates with C,N-Cyclic Azomethine Imines: Synthesis of Quinazoline-Based Tricyclic Heterocycles. Org. Lett. 2016, 18, 5644-5647.

[16.8] 张超, 王东琪*, 潘成岭*, 盛绍顶. 碳离子碰撞单壁碳纳米管的动力学. 无机化学学报 2016, 32, 954-960.

[16.7] Yuhui Ma, Jingkun Wang, Can Peng, Yayun Ding, Xiao He, Peng Zhang, Na Li, Tu Lan, Dongqi Wang, Zhaohui Zhang, Fuhong Sun, Haiqing Liao, Zhiyong Zhang Toxicity of cerium and thorium on Daphnia magna. Ecotoxicology and Environmental Safety 2016, 134, 226-232

[16.6] Hui Wang, Xu Li, Liang Gao, Jiao Zhai, Ru Liu, Xueyun Gao, Dongqi Wang, Lina Zhao* Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies. Nanoscale 2016, 8, 11454-11460.

[16.5] Xiaoyan Zhou, Bing Wang, Tu Lan, Hanqing Chen, Hailong Wang, Ye Tao, Zhihong Li, Kurash Ibrahim, Dongqi Wang,* Weiyue Feng* Chirality of Graphene Oxide−Humic Acid Sandwich Complex Induced by a Twisted, Long-Range-Ordered Nanostructure. J. Phys. Chem. C 2016, 120, 25789−25795.

[16.4] Tu Lan, Hui Wang, Jiali Liao, Yuanyou Yang, Zhifang Chai, Ning Liu*, Dongqi Wang* Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations. Environ. Sci. Technol. 2016, 50, 11121-11128.

[16.3] Chao Zhang*, Fei Mao, Xiang-Rui Meng, Dong-Qi Wang*, Feng-Shou Zhang Collision-induced fusion of two single-walled carbon nanotubes: A quantitative study. Chem. Phys. Lett. 2016, 657, 184-189.

[16.2] 张超, 王东琪*, 孟祥瑞, 潘成岭*, 吕思远. 载能碳离子撞击石墨烯中Stone-Wales缺陷的动力学研究. 无机化学学报 2016, 32, 18-24.

[16.1] Liqun Ye, Hui Wang, Xiaoli Jin, Yurong Su, Dongqi Wang*, Haiquan Xie*, Xiaodi Liu, Xinxin Liu Synthesis of olive-green few-layered BiOI for efficient photoreduction of CO₂ into solar fuels under visible/near-infrared light. Solar Energy Materials & Solar Cells 2016, 144, 732-739.

2015

[15.10] Jieru Wang, Dongping Su, Dongqi Wang, Songdong Ding*, Chao Huang*, Huang Huang, Xiaoyang Hu, Zhipeng Wang, and Shimeng Li. Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study. Inorg. Chem., 2015, 54 (22), 10648-10655.

[15.9] Yan-Ni Liang, Xia Yang, Songdong Ding, Shoujian Li, Fan Wang*, Zhifang Chai and Dongqi Wang* Computational thermodynamic study on the complexes of Am(III) with tridentate N-donor ligands. New J. Chem. 2015, 39, 7716-7729

[15.8] K. R. Geethalakshmi,* Xia Yang, Qiao Sun, T. Y. Ng, D. Wang The nature of interfacial binding of imidazole and carbene ligands with M₂₀ nanoclusters (M = Au, Ag and Cu) – a theoretical study. RSC Adv. 2015, 5, 88625-88635.

[15.7]兰图,刘展翔,李兴亮,廖家莉,*罗顺忠,杨远友,柴之芳,刘宁,王东琪* 低浓缩铀靶辐照后溶液中铀的化学种态及主要裂变元素的影响. 无机化学学报 2015, 31(9), 1774-1784.（申泮文院士百岁诞辰专刊邀稿）

[15.6] Wanjian Ding,* Weihai Fang, Zhifang Chai, Dongqi Wang* Performance of Twelve Density Functionals in the Characterization of Three Trivalent Uranium Complexes. Acta Phys. -Chim. Sin. 31(7), 1283-1301. (物理化学学报封面文章)

[15.5] Yin Tian, Jia Fu, Yi Zhang, Kecheng Cao, Chiyao Bai, Dongqi Wang, Shoujian Li*, Ying Xue*, Lijian Ma*, Chong Zheng* Ligand-exchange mechanism: new insight into solid-phase extraction of uranium based on a combined experimental and theoretical study. Phys. Chem. Chem. Phys. 2015, 17, 7214-7224.

[15.4] Xia Yang*, Zhifang Chai, Dongqi Wang* Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl(VI) hydroxide in aqueous solution. Phys. Chem. Chem. Phys. 2015, 17, 7537-7547.

[15.3] Bing Wang, Xiaoyan Zhou, Dongqi Wang* Jun-Jie Yin, Hanqing Chen, Xingfa Gao, Jing Zhang, Kurash Ibrahim, Zhifang Chai, Weiyue Feng* Yuliang Zhao Structure and Catalytic Activities of Ferrous Center Confined on the Interface between Carbon Nanotube and Humic Acid. Nanoscale 2015, 7, 2651-2658.

[15.2] Hui Wang, Zhifang Chai, Dongqi Wang* Adsorption of uranyl on hydroxylated α-SiO₂(001): a first-principle study. Dalton Trans. 2015, 44, 1646-1654.

[15.1] Hui Wang, Jing-Yao Liu, Zhifang Chai, Dongqi Wang* Hydrocarbon chain growth and hydrogenation on V(100): a density functional theory study. RSC Adv. 2015, 5, 4909-4917.

2014

[14.6] Wanjian Ding*, Dongqi Wang* Does NHC Directly Participate in the CO₂ Insertion into the UIII–N Bond? A Density Functional Theory Study. Organometallics (Commun.), 2014, 33 (24), 7007-7010.

[14.5] Xia Yang, Yanni Liang, Songdong Ding, Shoujian Li, Zhifang Chai, Dongqi Wang* Influence of Bridging Group and Substitution Effect of Bis(1,2,4-Triazine) N-Donor Extractants on Their Interactions with Neptunium (V) Cation. Inorg. Chem. 2014, 53, 7848-7860.

[14.4] Jinghui Zeng, Xia Yang, Jiali Liao*, Ning Liu, Yuanyou Yang, Zhifang Chai, Dongqi Wang* A computational study on the complexation of Np(V) with N,N,N’,N’-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs. Phys. Chem. Chem. Phys. 2014, 16, 16536-16546.

[14.3] Hui Wang, Zhifang Chai, Dongqi Wang*, Interactions between Humic Acids and Actinides: Recent Advances. 无机化学学报 2014, 30, 37-52.（游效曾院士八十诞辰专刊邀稿）

[14.2] Zhuxiang Wang, Taiwei Chu, Zhifang Chai, Dongqi Wang*, A density functional theory study of the competitive complexation of pyridine against H₂O and Cl^- to Cm³⁺ and Ce⁴⁺. Radiochim. Acta. (Special issue: Radiochemistry in China), 2014, 102, 101-109.

[14.1] Dongqi Wang*, Jing Su, Jingyi Wu, Jun Li, Zhifang Chai, Advances in computational actinide chemistry in China. Radiochim. Acta. (Special issue: Radiochemistry in China) 2014, 102, 13-25.

2013

[13.1] Dongqi Wang*, Anja Böckmann, Jožica Dolenc, Beat H. Meier, Wilfred F. van Gunsteren*, On the Behavior of Water at Subfreezing Temperatures in a Protein Crystal: Evidence of Higher Mobility Than in Bulk Water. J. Phys. Chem. B 2013, 117 (39), 11433-11447.

[13.2] Dongqi Wang, Maria Lovısa Amundadottir, Wilfred F. van Gunsteren, Philippe H. Hunenberger*, Intramolecular hydrogen-bonding in aqueous carbohydrates as a cause or consequence of conformational preferences: a molecular dynamics study of cellobiose stereoisomers. Eur. Biophys. J. 2013, 42, 521-537.

[13.3] Jingyi Wu, Zhifang Chai, Dongqi Wang*, A Benchmark Study of DFT Methods on the Electronic Properties of Lanthanofullerene: A Case Study of Ce@C2v(9)-C82 Anion. RSC Adv. 2013, 3, 26252-26260.[13.4] Peng Lian, Jue Li, Dongqi Wang*, Dong-Qing Wei*, Car-Parrinello Molecular Dynamics/Molecular Mechanics (CPMD/MM) Simulation Study of Coupling and Uncoupling Mechanisms of Cytochrome P450cam. J. Phys. Chem. B 2013, 117, 7849-7856.

2012

[12.1] Dongqi Wang*, Wilfred F. van Gunsteren, Zhifang Chai, Recent Advances in Computational Actinoid Chemistry. Chem. Soc. Rev. 2012, 41, 5836-5865.

[12.2] Wanjian Ding*, Weihai Fang, Zhifang Chai, Dongqi Wang* Trivalent uranium complex as a catalyst to promote the functionalization of carbon dioxide and carbon disulfide: a computational mechanistic study. J. Chem. Theory Comput. 2012, 8, 3605-3617.

[12.3] Xin Liu, Lin Li, Bo Liu, Dongqi Wang*, Yuliang Zhao, Xingfa Gao* Theoretical Study on the Ground State Structure of Uranofullerene U@C82. J. Phys. Chem. A 2012, 116, 11651-11655.

[12.4] Dongqi Wang, Fabian Freitag, Zrinka Gattin, Hannah Haberkern, Bernhard Jaun, Magdalena Siwko, Rounak Vyas, Wilfred F. van Gunsteren*, Jozica Dolenc* Validation of the GROMOS 54A7 Force Field Regarding Mixed a/b-Peptide Molecules. Helvetica Chimica Acta 2012, 95, 2562-2577. Dedicated to Prof. Dieter Seebach on the occasion of his 75th birthday.

2011

[11.1] Eichenberger, AP; Allison, JR; Dolenc, J; Geerke, DP; Horta, BAC; Meier, K; Oostenbrink, C; Schmid, N; Steiner, D; Wang, D; van Gunsteren, WF* GROMOS plus plus Software for the Analysis of Biomolecular Simulation Trajectories. J. Chem. Theory Comput. 2011, 7, 3379-3390.

[11.2] Wang, D.*; van Gunsteren, W. F. Recent Advances in Computational Actinide Chemistry. 化学进展 2011, 23, 1566-1581.