[21.6] Ziyi Liu, Deting Xu, Miaoren Xia, Wen-Duo Lu, An-Hui Lu, Dongqi Wang*, Understanding the Unique Antioxidation Property of Boron-Based Catalysts during Oxidative Dehydrogenation of Alkanes. J. Phys. Chem. Lett. 2021, 12, 8770-8776.
[21.5] Pengyuan Gao, Daming Zhang, Qiang Jin, Zongyuan Chen, Dongqi Wang, Zhijun Guo, Wangsuo Wu, Multi-scale study of Am(III) adsorption on Gaomiaozi bentonite: Combining experiments, modeling and DFT calculations. Chemical Geology 2021, 581, 120414(1-10), https://doi.org/10.1016/j.chemgeo.2021.120414
[21.4] Songfang Wu, Hong Li, Dongqi Wang, Luming Zhao, Xin Qiao, Xiao Zhang, Wei Liu, Changyong Wang*, Jin Zhou*, Genetically magnetic control of neural system via TRPV4 activation with magnetic nanoparticles. Nano Today 2021, 39, 101187.(IHEP)
[21.3] Jiayu Zhang, Xiaofang Song, Miaoren Xia, Yanan Xue, Mengxue Zhou, Lifo Ruan, Huiru Lu, Jun Chen,* Dongqi Wang,* Zhifang Chai, Yi Hu*, The proximity of the G-quadruplex to hemin impacts the intrinsic DNAzyme activity in mitochondria. Chem. Commun. 2021, 57, 3038-3041.
[21.2] Yubing Liu, Jinfeng Chu, Lifei Lian, Xiang Chen, Sai An, Lanlan Hong, Dongqi Wang*, Wei Chen*, Ultrafast Oxidative Desulfurization of Diesel Fuels by Mass Transfer Enhancement of Polyoxometalate Modified Alumina Catalysts. Energy Fuels 2021, 35, 2110-2120.
[21.1] Jian Sheng, Bing Yan, Wen-Duo Lu, Bin Qiu, Xin-Qian Gao, Dongqi Wang* and An-Hui Lu*, Oxidative dehydrogenation of light alkanes to olefins on metal-free catalysts. Chem. Soc. Rev. 2021, 50, 1438-1468. DOI: 10.1039/d0cs01174f.
2020年[20.9] Ziyi Liu, Miaoren Xia, Zhifang Chai and Dongqi Wang*, Tracing the driving forces responsible for the remarkable infectivity of 2019-nCoV: 1. Receptor binding domain in its bound and unbound states. Phys. Chem. Chem. Phys. 2020, 22, 28277.
[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.
[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年[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年[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年[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年[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年[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年[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年[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.
[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.
[13.2] 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.
[13.1] 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.
2012年[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.
[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.
[12.2] 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.
[12.1] Dongqi Wang*, Wilfred F. van Gunsteren, Zhifang Chai, Recent Advances in Computational Actinoid Chemistry. Chem. Soc. Rev. 2012, 41, 5836-5865.
2011年[11.2] Wang, D.*; van Gunsteren, W. F. Recent Advances in Computational Actinide Chemistry. 化学进展 2011, 23, 1566-1581.
[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.
2010年[10.3] Bachmann S., Jaun B., van Gunsteren W. F., Wang D. The effect of F-substitution upon the β -hairpin fold of a 4-β -peptide in methanol. Helv. Chim. Acta 2010, 93, 1870-1881.
[10.2] Wang D., Friedmann M., Gattin Z., Jaun B., van Gunsteren W. F. The propensity of aminoisobutyric acid (Aib) to induce helical secondary structure in an alpha-heptapeptide: a computational study. Helv. Chim. Acta 2010, 93, 1513-1531. doi: 10.1002/hlca.200900420.
[10.1] Wang D., Merz T., van Gunsteren W. F. The thermal isomerization of GFP chromophore: a computational study. Phys. Chem. Chem. Phys. 2010, 12, 11051-11061.
2009年[09.6] Tuttle T., Wang D., Thiel W., Köhler, J., Hofmann, M. and Weis J. Ruthenium Based Catalysts for Olefin Hydrosilylation: Dichloro(p-cymene)ruthenium and Related Complexes. Dalton Trans. 2009, 5894-5901.
[09.5] Wondimagegn T.; Wang D.; Razavi A., Ziegler T. In Silico Design of C1- and Cs-Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization. Organometallics 2009, 28, 1383–1390.
[09.4] Altarsha M., Wang D., Benighaus T., Kumar D., Thiel W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. J. Phys. Chem. B 2009, 113, 9577–9588.
[09.3] Metz S., Wang D., Thiel W. Reductive Half-reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study. J. Am. Chem. Soc. 2009, 131, 4628-4640.
[09.2] Wang D., Jaun, B., van Gunsteren W. F. Folding and Unfolding of Two /-Mixed Peptides. ChemBioChem 2009, 10, 2032-2041.
[09.1] Wang D., Thiel W. The Oxyheme Complexes of P450cam: A QM/MM Study. J. Mole. Struc.: THEOCHEM 2009, 898, 90-96.
2008年[08.3] Wondimagegn T.; Wang D.; Razavi A., Ziegler T. Computational Design of C2-Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization. Organometallics, 2008, 27(24), 6434-6439.
[08.2] Wang D., Tomasi S., Razavi A., Ziegler T. Why Do C1-symmetric ansa-Zirconocene Catalysts Produce Lower Molecular Weight Polymers for Ethylene/Propylene Copolymerization than for Ethylene/Propylene Homopolymerization? Organometallics 2008, 27(12), 2861-2867.
[08.1] Wang D., Zheng J., Thiel W., Shaik S. QM/MM Study on The First Proton Transfer for P450cam and Its Mutant D251N. J. Phys. Chem. B 2008, 112, 5126-5138.
2007年[07.2] Tuttle T., Wang D., Thiel W., Köhler, J., Hofmann, M. and Weis, J. Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH3)5]+: A DFT study. J. Organomet. Chem. 2007, 692, 2282-2290.
[07.1] Waller M. P., Bühl M., Geethalakshmi K. R., Wang D, Thiel W. 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase. Chem. Eur. J. 2007, 13, 4723-4732.
2006年[06.2] Tuttle T., Wang D., Thiel W., Köhler, J., Hofmann, M. and Weis J. Mechanism of olefin hydrosilylation catalyzed by RuCl2(CO)2(PPh3)2: A DFT study. Organometallics 2006, 25(19), 4504-4513.
[06.1] Zheng J., Wang D., Thiel W., Shaik S. QM/MM study of mechanisms for Compound I formation in the catalytic cycle of cytochrome P450cam. J. Am. Chem. Soc. 2006, 128, 13204-15.
2005年[05.3] Zhao C., Lin. X., Kwok W., Guan X., Du Y., Wang D., Hung K., Phillips D. L Chem. Eur. J. 2005, 11(4), 1093-1108.
[05.2] Kumar D., Hirao H., de Visser S. P., Zheng J., Wang D., Thiel W., Shaik S. J. Phys. Chem. B 2005, 109(42), 19946-19951.
[05.1] Phillips D. L., Zhao C., Wang D. J. Phys. Chem. A 2005, 109(42), 9653-9673.
2004年[04.3] Kwok W. M., Zhao C. Y., Li Y.-L., Guan X., Wang D., and Phillips D. L. J. Am. Chem. Soc. 2004, 126(10), 3119-3131.
[04.2] Wang D., Zhao C, Phillips D. L. Organometallics 2004, 23(8), 1953-1960.
[04.1] Wang D., Zhao C, Phillips D. L., J. Org. Chem. 2004, 69(16), 5512-5515.
2003年[03.3] Zhao C., Wang D., Phillips D. L. J. Theor. & Comp. Chem. 2003, 2(3), 357-369.
[03.2] Zhao C., Wang D., Phillips D. L. J. Am. Chem. Soc. 2003, 125(49), 15200-15209.
[03.1] Wang D., Phillips D. L., Fang W-H J. Phys. Chem. A 2003, 107(10), 1551-1556.
2002年[02.10] Fang W.-H., Phillips D. L., Wang D., Li Y.-L., J. Org. Chem. 2002, 67(1), 154-160.
[02.9] Li Y.-L., Chen D.-M., Wang D., Phillips D. L., J. Org. Chem. 2002, 67(12), 4228-4235.
[02.8] Li Y.-L., Wang D., Leung K.-H., Phillips D. L., J. Phys. Chem. A 2002, 106, 3463-3468.
[02.7] Li Y.-L., Wang D., Phillips D. L., B. Chem. Soc. Jpn. 2002, 75(5), 943-948.
[02.6] Li Y.-L., Wang D., Phillips D. L., J. Chem. Phys. 2002, 117(17), 7931-7941.
[02.5] Zhao C., Wang D., Phillips D. L., J. Am. Chem. Soc. 2002, 124(43), 12903-12914.
[02.4] Wang D., Li Y.-L., Ho W.-S., Leung K.-H., Phillips D. L., J. Org. Chem. 67, 747-752.
[02.3] Wang D., Phillips D. L., Chem. Phys. Lett. 2002, 362(3-4), 205-209.
[02.2] Wang D., Phillips D. L., Fang W-H, Phys. Chem. Chem. Phys. 2002, 4(20), 5059-5065.
[02.1] Wang D., Phillips D. L., Fang W-H, Organometallics 2002, 21(26), 5901-5910.