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Research Fellow

Xiaoxiang Wang

  • Brief Biography
  • Research
  • Teaching
  • Published Works

Xiaoxiang Wang, received a bachelor's degree from Guangzhou University in 2011, a master's degree from Nanjing University in 2014, and a doctorate degree from Mainz University and Max Planck Institute of Chemistry in 2019. After graduating from the doctorate, he worked in the Department of Multiphase Chemistry at the Max Planck Institute of Chemistry as a postdoctoral researcher. He once served as the chairman of the Rhine-Main branch of the Chinese Society of German Scholars in Chemistry and Chemical Engineering. The main research interests are based on molecular simulation and computational chemistry techniques to study the physical and chemical properties of organic pollutants and environmental nanoparticles, their migration and transformation in different media, and their toxicity to humans and other organisms. The research results were published in many internationally renowned journals including Environmental Science & Technology, Water Research, Atmospheric Chemistry and Physics, etc., participated in many international conferences and gave oral reports, and were invited as reviewers for multiple journals. Participated in a number of national major scientific and technological development special research.


Professional Experience
• Southern University of Science and Technology, China, 2020-Now, Research Associate
• Max Planck Institute for Chemistry, Germany, 2019 – 2020, Postdoctoral Researcher

• Johannes Gutenberg-Universität Mainz, Germany, 2014 - 2019 , Dr. rer. nat. of Chemistry
• Max Planck Institute for Chemistry, Germany, 2014 - 2019, Dr. rer. nat. of Chemistry
• Nanjing University, China, 2011-2014, Master of Environmental Engineering
• Guangzhou University, China, 2007-2011, Bachelor of Environmental Science


Selected funded projects
National High-Tech Research and Development Plan of China (863 Program) "Comprehensive Demonstration and Control of Chemical Risk in Typical Chemical Industry Parks" (Participation)

Research Interests
Molecular simulation and theoretical chemistry
Persistent organic pollutant
Natural nanoparticles
Surface chemistry

1. Wang, X., Zhou, L., Liu, Y., Zhang, K., Xiu, G.: Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method, Atmos. Environ., 117559, 2020

2. Wang, X., Zhang, R., Song, C., Crump D.: Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors, Environ. Res., 182, 108982, 2020.

3. Wang, X., Lei, H., Berger, R., Zhang, Y., Su, H., Cheng, Y.: Hygroscopic properties of NaCl nanoparticles on the surface: a scanning force microscopy study, Phys. Chem. Chem. Phys., 22, 9967-9973, 2020.

4. Wang, X., Binder, K., Chen, C., Koop, T., Pöschl, U., Su, H., and Cheng, Y.: Second inflection point of water surface tension in the deeply supercooled regime revealed by entropy anomaly and surface structure using molecular dynamics simulations, Phys. Chem. Chem. Phys., 21, 3360-3369, 2019.

5. Wang, X., Chen, C., Binder, K., Kuhn, U., Pöschl, U., Su, H., and Cheng, Y.: Molecular dynamics simulation of the surface tension of aqueous sodium chloride: from dilute to highly supersaturated solutions and molten salt, Atmos. Chem. Phys., 18, 2018.

6. Wang, X., Zhang, X., Xia, P., Zhang, J., Wang, Y., Zhang, R., Giesy, J. P., Shi, W., and Yu, H.: A high-throughput, computational system to predict if environmental contaminants can bind to human nuclear receptors, Sci. Total Environ., 576, 609-616, 2017.

7. Wang, X., Yang, H., Hu, X., Zhang, X., Zhang, Q., Jiang, H., Shi, W., and Yu, H.: Effects of HO-/MeO-PBDEs on androgen receptor: in vitro investigation and helix 12-involved MD simulation, Environ. Sci. Technol., 47, 11802-11809, 2013.

8. Wang, X., Li, X., Shi, W., Wei, S., Giesy, J. P., Yu, H., and Wang, Y.: Docking and CoMSIA studies on steroids and non-steroidal chemicals as androgen receptor ligands, Ecotox. Environ. Safe., 89, 143-149, 2013.

9. Zhang, R.,1 Wang, X.,1 Zhou, L., and Crump, D.: Quantum chemical investigations of the decomposition of the peroxydisulfate ion to sulfate radicals, Chem. Eng. J., 361, 960-967, 2019. (1 contribute equally)

10. Zhang, R.,1 Wang, X.,1 Zhou, L., Liu, Z., and Crump, D.: The impact of dissolved oxygen on sulfate radical-induced oxidation of organic micro-pollutants: A theoretical study, Water Res., 135, 144-154, 2018. (1 contribute equally)

11. Zhang, R.,1 Wang, X.,1 Zhang, X., Song, C., Letcher, R. J., and Liu, C.: Polychlorinated diphenylsulfides activate aryl hydrocarbon receptor 2 in zebrafish embryos: Potential mechanism of developmental toxicity, Environ. Sci. Technol., 52, 4402-4412, 2018. (1 contribute equally)

12. Chen, Q., Zhou, C., Shi, W., Wang, X., Xia, P., Song, M., Liu, J., Zhu, H., Zhang, X., Yu, H.: Mechanistic in silico modeling of bisphenols to predict estrogen and glucocorticoid disrupting potentials, Sci. The Total Environ., 138854, 2020

13. Chen, Q., Wang, X., Tan, H., Shi, W., Zhang, X., Wei, S., Giesy, J. P., and Yu, H.: Molecular initiating events of bisphenols on AR-mediated pathways provide guidelines for in silico screening and design of substitute compounds, Environ. Sci. Technol. Lett., 2019.

14. Zhang, R., Wang, X., Zhang, X., Zhang, J., Zhang, X., Shi, X., Crump, D., Letcher, R. J., Giesy, J. P., and Liu, C.: Down-Regulation of hspb9 and hspb11 Contributes to Wavy Notochord in Zebrafish Embryos Following Exposure to Polychlorinated Diphenylsulfides, Environ. Sci. Technol., 52, 12829-12840, 2018.

15. Meusel, H., Elshorbany, Y., Kuhn, U., Bartels-Rausch, T., Reinmuth-Selzle, K., Kampf, C. J., Li, G., Wang, X., Lelieveld, J., and Pöschl, U.: Light-induced protein nitration and degradation with HONO emission, Atmos. Chem. Phys., 17, 11819-11833, 2017.

16. Su, H., Cheng, Y., Ma, N., Wang, Z., Wang, X., Pöhlker, M. L., Nillius, B., Wiedensohler, A., and Pöschl, U.: A broad supersaturation scanning (BS2) approach for rapid measurement of aerosol particle hygroscopicity and cloud condensation nuclei activity, Atmospheric Meas. Tech., 9, 5183-5192, 2016.

17. Wu, Y., Doering, J. A., Ma, Z., Tang, S., Liu, H., Zhang, X., Wang, X., and Yu, H.: Identification of androgen receptor antagonists: In vitro investigation and classification methodology for flavonoid, Chemosphere, 158, 72-79, 2016.

18. Chen, Q., Wang, X., Shi, W., Yu, H., Zhang, X., and Giesy, J. P.: Identification of thyroid hormone disruptors among HO-PBDEs: in vitro investigations and coregulator involved simulations, Environ. Sci. Technol., 50, 12429-12438, 2016.

19. Yu, N., Wang, X., Zhang, B., Yang, J., Li, M., Li, J., Shi, W., Wei, S., and Yu, H.: Distribution of perfluorooctane sulfonate isomers and predicted risk of thyroid hormonal perturbation in drinking water, Water Res., 76, 171-180, 2015.

20. Cao, F., Li, X., Ye, L., Xie, Y., Wang, X., Shi, W., Qian, X., Zhu, Y., and Yu, H.: Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenyls, Environ. Toxicol. Pharmacol., 36, 626-635, 2013.

21. Li, X., Wang, X., Shi, W., Liu, H., and Yu, H.: Analysis of Ah receptor binding affinities of polybrominated diphenyl ethers via in silico molecular docking and 3D-QSAR, SAR QSAR Environ. Res., 24, 75-87, 2013.

22. Li, X., Ye, L., Wang, X., Shi, W., Liu, H., Qian, X., Zhu, Y., and Yu, H.: In silico investigations of anti-androgen activity of polychlorinated biphenyls, Chemosphere, 92, 795-802, 2013.

23. Li, X., Ye, L., Wang, X., Shi, W., Qian, X., Zhu, Y., and Yu, H.: Molecular modeling and molecular dynamics simulation studies on the interactions of hydroxylated polychlorinated biphenyls with estrogen receptor-β, Arch. Environ. Contam. Toxicol., 65, 357-367, 2013.

24. Li, X., Ye, L., Wang, X., Wang, X., Liu, H., Zhu, Y., and Yu, H.: Combined 3D-QSAR, molecular docking and molecular dynamics study on thyroid hormone activity of hydroxylated polybrominated diphenyl ethers to thyroid receptors β, Toxicol. Appl. Pharmacol., 265, 300-307, 2012.

25. Li, X., Ye, L., Wang, X., Wang, X., Liu, H., Qian, X., Zhu, Y., and Yu, H.: Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls, Sci. Total Environ., 441, 230-238, 2012