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Citation: Zhenming Xu, Yibo Wang, Zhenhui Liu, Duo Chen, Mingbo Zheng, Laifa Shen. Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform[J]. University Chemistry, ;2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096 shu

Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform

1.
College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
2.
Beijing Shenshi Technology Co., Ltd., Beijing 100089, China

Corresponding author: Laifa Shen, lfshen@nuaa.edu.cn
Received Date: 27 March 2024
Revised Date: 28 May 2024

The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.
- Bohrium computing platform,
- Computational simulation design,
- Structural modeling,
- Molecular dynamics simulation
1. [1]
  Merchant, A.; Batzner, S.; Schoenholz, S.S.; Aykol, M.; Cheon, G.; Cubuk, E. D. Nature. 2023, 624, 80.
2. [2]
  Huang, B.; von Rudorff, G. F.; von Lilienfeld, O. A. Science. 2023, 381, 170.
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
  Lafuente, D.; Cohen, B.; Fiorini, G.; García, A. A.; Bringas, M.; Morzan, E.; Onna, D. J. Chem. Educ. 2021, 98 (9), 2892.
10. [10]
  Fransson, T.; Delcey, M. G.; Brumboiu, I. E.; Hodecker, M.; Li, X.; Rinkevicius, Z.; Dreuw, A.; Rhee, Y. H.; Norman, P. J. Chem. Educ. 2023, 100 (4), 1664.
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