Citation: Xu Li, Qinglan Li, Qingji Wang. Research and Practice of Computational Chemistry in Inorganic Chemistry Education[J]. University Chemistry, ;2025, 40(7): 345-351. doi: 10.12461/PKU.DXHX202408114 shu

Research and Practice of Computational Chemistry in Inorganic Chemistry Education

Xu Li ^1,2,, ,
Qinglan Li ² ,
Qingji Wang ³

1.
School of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China;
2.
School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510006, China;
3.
School of Information and Communication Engineering, Hainan University, Haikou 570228, China

Corresponding author: Xu Li, 920491@hainnu.edu.cn
Received Date: 26 August 2024
Revised Date: 16 October 2024

In teaching reform of inorganic chemistry, integrating computational chemistry into inorganic chemistry instruction enhances teaching by making abstract concepts more accessible and visually intuitive. This approach allows for the dynamic illustration of molecular orbital structures, transition states, acid-base theories, reaction activity predictions, model construction, and surface electronic states of materials. Through targeted calculations and example-based analyses, computational chemistry fosters engagement, motivates independent student research, enriches course content, deepens students’ understanding of theoretical chemistry, and ultimately enhances teaching effectiveness in inorganic chemistry.
- Computer chemistry,
- Inorganic chemistry education,
- Teaching Research
1. [1]
  Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157.
2. [2]
3. [3]
4. [4]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 16, Version A.01; Gaussian Inc.: Wallingford, CT, USA, 2016.
5. [5]
  Shankar, U.; Gogoi, R.; Sethi, S. K.; Verma, A. Introduction to Materials Studio Software for the Atomistic-Scale Simulations. In Forcefields for Atomistic-Scale Simulations: Materials and Applications; Springer: Singapore, 2022; pp. 299–313.
6. [6]
  Walker, A.; Harvey, A. J.; Sen, A.; Dessent, C. E. J. Phys. Chem. A 2013, 117, 12590.
7. [7]
  Lu, T.; Chen, F. J. Comput. Chem. 2012, 33, 580.
8. [8]
  Li, X.; Cheetham, A. K.; Jiang, J. W. Mol. Catal. 2019, 43, 37.
9. [9]
  Maeda, S.; Harabuchi, Y.; Ono, Y.; Taketsugu, T.; Morokuma, K. Int. J. Quantum Chem. 2015, 115, 258.
10. [10]
  Li, X.; Zhong, H.; Yang, H.; Li, L.; Wang, Q. J. Chem. Inf. Model. 2024, 64, 6361.
11. [11]
  Zhong, H.; Wu, Y.; Li, X.; Shi, T. Chem. Eng. Sci. 2024, 292, 119955.
12. [12]
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378.
13. [13]
  Grondin, J.; Aupetit, C.; Vincent, J.-M.; Méreau, R.; Tassaing, T. J. Mol. Liq. 2021, 333, 115993.
14. [14]
  Chen, Q.; Zhu, L.; Li, X.; Zhang, Z. Eur. Polym. J. 2023, 201, 112547.
15. [15]
  Huang, H.; Wei, H.; Huang, L.; Fan, T.; Li, X.; Zhang, Z.; Shi, T. Eur. Polym. J. 2023, 182, 111731.
16. [16]
  Wang, Y.; Li, J.; Wei, Z. J. Mater. Chem. A 2018, 6, 8194.
17. [17]
  Vittadini, A.; Casarin, M.; Selloni, A. J. Phys. Chem. C 2009, 113, 18973.
18. [18]
  Bhattacharyya, A.; Kawi, S.; Ray, M. Catal. Today 2004, 98, 431.
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