Research Field

uResearch in CABC group:

The Computation Actinoid and Boron Chemistry group（CABC）concerns the chemistry of actinoids and the mechanism of alkane dehydrogenation catalyzed by boron-based catalysts. We apply quantum chemistry, molecular dynamics simulation at the levels of force field and first-principles, and hybrid QM/MM methods to address the coordination chemistry of actinoids and mechanistic issues in heterogeneous catalysis. Currently our research mainly focuses on two topics:

1. Computational actinoid chemistry: dynamics of f-block cations in condensed phase and their biophysics;

2. Computational study of heterogeneous catalysis: mechanisms of alkane oxidative dehydrogenation catalyzed by boron-based catalysts, and application of machine learning in heterogeneous catalysis.

uRecruiting student:

We are recruiting postgraduate students and post-doctors in two research directions:

1. Theoretical and computational chemistry: in this direction, the candidate will mainly study the coordination chemistry of heavy metal ions (mainly f-block), their dynamics behavior in condensed phase, and their biophysics;

2. Comptational study of heterogeneous catalysis and the application of data science: in this direction, the candidate will mainly study the mechanisms of oxidative dehydrogenation of light alkanes catalyzed by boron-based catalysts. The candidates are also encouraged to participate in the building of the big data platform to apply data science in heterogeneous catalysis.

uTypical work:

In recent years, our research mainly focused on the computational study of non-metallic boron-based catalytic systems and actinoid chemistry. Typical work made in our group in recent year are below:

1. Mechanistic study of oxidative dehydrogenation of light alkanes catalyzed by non-metallic boron-based catalysts: by collaboration with experimental group (Prof. Anhui Lu@DLUT), the mechanistic issues of hexagonal boron nitride promoted ODH of light alkanes were addressed, and the edge B-OH sites were identified as the responsible species for the activity of the catalysts. plausible reaction pathways were proposed, and the governing role of boron in these catalysts were emphasized. (ChemCatChem 2017, 9, 1788-1793. Chin. J. Catal. 2017, 38: 389-395. ibid 2018, 39: 908-913. ACS Catal. 2019, 9, 1621-1630).

2. Dynamic behaviors of actinoids in solution: the cooperation of hydrophilic/hydrophobic surfaces, humic acid, and uranyl was studied, and the nature of the surface was found to influence its adsorption capacity to adsorb uranyl, and the rigidity of adsorbent could affect its interaction strength with uranyl. (Environ. Sci. Technol. 2016, 50, 11121-11128. Ibid 2019, 53, 5102−5110).

3. The biophysics of actinoids: the interaction between key actinoid cations (Th,U,Np,Pu,Am,Cm) and siderophore-siderocalin was studied, and the binding mechanism of siderophore and actiniod ions, the dynamics of siderophore, and the dynamics of their complexes were addressed (Phys. Chem. Chem. Phys. 2019, 21, 16017-16031).

4. Tracing driving forces responsible for the remarkable infectivity of 2019-nCoV – the role of spike protein: This work addressed the behaviors of 2019-nCoV in its bound state with ACE2 and in its unbound state. Its RBD bound much stronger with ACE2 than that of SARS-CoV benefitted from better organized hydrogen bond network at the contact interface. In its unbound states, its receptor binding motif (RBM) may fold into a helical conformation and flip into the concave to minimize its contact with external environment. This has biological implication that the virus may gain higher translation motion in condensed phase and more chance to survive from the capture of immune system before reaching its target receptor.

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.