Email: wzkchem5 AT gmail.com

ORCID: https://orcid.org/0000-0002-4540-8734

Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ

Education/Work Experience

2021.3-2025.2 Postdoctoral Researcher, Max-Planck-Institut für Kohlenforschung

Collaborator: Prof. Frank Neese

Research direction: Development of new semiempirical methods

2020.7-2021.2 Visiting Scholar, Shandong University

Research direction: Fragmentation methods for large-scale SCF calculations

2018.7-2020.6 Postdoctoral Researcher, Peking University

Collaborator: Prof. Wenjian Liu

Research direction: Spatial- and spin-adapted analytic TD-DFT gradients

2013.9-2018.7 Ph. D., Peking University, Chemistry, Supervisor: Prof. Xuefeng Fu

Thesis: Synthesis and Reactivity Study of Novel Corrole Tin Metal-Metal Bond Complexes

2009.9-2013.7 B. Sc., Peking University, Chemistry, Supervisor: Prof. Xuefeng Fu

Thesis: Synthesis and Reactivity of Subphthalocyanine Boron Complexes

Research Interests:

1. Development of new excited state electronic structure methods for photochemistry

2. Development and application of semiempirical quantum chemistry methods

3. Low-scaling quantum chemistry methods for large molecular systems

4. Computational photochemistry

Representative Publications:

1. Li H., Han B., Wang R., Li W., Zhang W., Fu X., Fang H., Ma F., Wang Z.^*, Zhang J.^*, “Photochemical conversion of CO to C1 and C2 products mediated by porphyrin rhodium(II) metallo-radical complexes”, Nat. Commun., 2024, 15, 7724.

2. Qin L., Wang Z.^*, Suo B.^*, “Efficient and Robust Ab Initio Self-Consistent Field Acceleration

Algorithm Based on a Semiempirical Model Hamiltonian”, J. Chem. Theory Comput., 2024, 20, 8921–8933.

3. Wang Z., Neese F.^*, “Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules”, J. Chem. Phys., 2023, 158, 184102. (Editor’s Pick)

4. Wang Z., Liu W.^*, “iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem”, J. Chem. Theory Comput., 2021, 17, 4831–4845.

5. Wang Z., Li Z., Zhang Y., Liu W.^*, “Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory”, J. Chem. Phys., 2020, 153, 164109.

Other Publications:

1. Qiu Z.^‡, Bruzzese P. C.^‡, Wang Z.^‡, Deng H.^‡, Leutzsch M., Farès C., Chabbra S., Neese F., Schnegg A.^*, Neumann C.^*, J. Am. Chem. Soc. 2025, 147, 12024–12039. (^‡co-first author)

2. Bai Z., Wang Z., Wong T. H.-F., Ritter T.^*, Nat. Synth., accepted.

3. Wu C., Ma Q., Hou B., Wang Z., Wang Z., Liao S., Organocatalysts for Radical Polymerization. In Organocatalysts in Polymer Chemistry, Z. Li (Ed.). https://doi.org/10.1002/9783527843077.ch12

4. Whitehurst W. G., Schulte T., Wang Z., Waldbach F., Ritter T.^*, Angew. Chem. Int. Ed. 2025, 64, e202421608.

5. Zheng T., Nöthling N., Wang Z., Mitschke B., Leutzsch M., List B.^*, Science, 2024, 385, 765–770.

6. Bistoni G., Altun A., Wang Z., Neese F.^*, Acc. Chem. Res., 2024, 57, 1411–1420.

7. Schulte T., Wang Z., Li C.-C., Hamad A., Waldbach F., Pampel J., Petzold R., Leutzsch M., Bahns F., Ritter T.^*, J. Am. Chem. Soc., 2024, 146, 15825–15832.

8. Wang Z., Zhang Z., Wu C.^*, Wang Z.^*, Liu W.^*, Molecules, 2024, 29, 2377.

9. Wu P., Zhu W., Chen Y., Wang Z., Kumar A., Wang B.^*, Nam W.^*, J. Am. Chem. Soc. 2024, 146, 44, 30231–30241.

10. Zhang X., Liu J., Liao L., Wang Z., Wang B.^*, Chinese J. Catal., 2024, 62, 131–144.

11. Wang X., Wu C., Wang Z.^*, Liu W.^*, Front. Chem., 2023, 11, 1259016.

12. Peng W., Wang Z., Zhang Q., Yan S., Wang B.^*, J. Am. Chem. Soc., 2023, 145, 25304–25317.

13. Zhang L., Yan J., Ahmadli D., Wang Z., Ritter T.^*, J. Am. Chem. Soc., 2023, 145, 20182–20188.

14. Liu J., Wang Z., Sang X., Zhang X., Wang B.^*, ACS Catal., 2023, 13, 5808–5818.

15. Zhang X., Wang Z., Li Z., Shaik S.^*, Wang B.^*, ACS Catal., 2023, 13, 1173–1185.

16. Wang Z., Wu C., Liu W.^*, “NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings”, Acc. Chem. Res., 2021, 54, 3288–3297.

17. Zhao R., Grofe A., Wang Z., Bao P., Chen X.^*, Liu W.^*, Gao J.^*, J. Phys. Chem. Lett., 2021, 12, 7409–7417.

18. Yu L., Shi M., Wang Z., Xing X.^*, Ali M. U., He Y.^*, Meng H.^*, ChemPhysChem, 2021, 22, 1684–1691.

19. Zhang X.^‡, Wang Z.^‡, Gao J.^*, Liu W.^*, Phys. Chem. Chem. Phys., 2020, 22, 8699–8712. (^‡co-first author)

20. Zhang Y., Suo, B., Wang Z., Zhang N., Li Z.^*, Lei Y., Zou W., Gao J., Peng D., Pu Z., Xiao Y., Sun Q., Wang F., Ma Y., Wang X., Guo Y., Liu W.^*, J. Chem. Phys., 2020, 152, 064113.

21. Yin C., Wang Z., Liu D., Peng Z., Song H., Zhu H., Chen Q., Wu K.^*, Acta Chim. Sinica, 2020, 78, 695–702.

22. Zhou Y., Guo J.^*, Wang Z., Zhang B., Sun Z., Yun X., Zhang J.^*, Environ. Int., 2020, 142, 105822.

23. Wu Z., Wang Z., Wang B.-W., Peng C.-H., Fu X.^*, Macromolecules, 2020, 53, 212–222.

24. Jing H., Ge H., Li C., Jin Y., Wang Z., Du C., Fu X., Fang H.^*, Organometallics, 2019, 38, 2412–2416.

25. Wang Z., Yao Z., Lyu Z., Xiong Q., Wang B.^*, Fu X.^*, Chem. Sci., 2018, 9, 4999–5007. (ChemSci Pick)

26. Wang Z., Fu X.^*, Organometallics, 2017, 36, 285–290.

27. Liu X., Tian L., Wu Z., Zhao X., Wang Z., Yu D., Fu X.^*, Polym. Chem., 2017, 8, 6033–6038.

28. Fang H., Wang Z., Fu X.^*, Coord. Chem. Rev., 2017, 344, 214–237.

29. Lin M.^‡, Wang Z.^‡, Fang H., Liu L., Yin H., Yan C.-H. Fu X.^*, RSC Advances, 2016, 6, 10861–10864. (^‡co-first author)

30. Wang Z., Yin H., Yun L., Liu X., Fu X.^*, Isr. J. Chem., 2016, 56, 188–191.

31. Liu X., Wang Z., Fu X.^*, Dalton Trans., 2016, 45, 13308–13310.  

32. Liu X., Wang Z., Zhao X., Fu X.^*, Inorg. Chem. Front., 2016, 3, 861–865.

33. Liu X., Liu L., Wang Z., Fu X.^*, Chem. Commun., 2015, 51, 11896–11898.

34. Yun L., Ling Z., Wang Z., Fu X.^*, J. Porphyrins Phthalocyanines, 2014, 18, 937–943.

35. Yun L., Wang Z., Fu X.^*, Inorg. Chem. Front., 2014, 1, 544–548.

36. Liu L., Yun L., Wang Z., Fu X.^*, Yan C., Tetrahedron Lett., 2013, 54, 5383–5386.

37. Liu L., Wang Z., Fu X.^*, Yan C., Org. Lett., 2012, 14, 5692–5695.