Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations
The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of ph...
| Main Authors: | , , , , , |
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| Format: | Article |
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John Wiley & Sons
2021
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| Online Access: | http://psasir.upm.edu.my/id/eprint/95303/ |
| _version_ | 1848862122722721792 |
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| author | Rusydi, Febdian Madinah, Roichatul Ira Puspitasari Lee, Mark Wun Fui Ahmad, Azizan Rusydi, Andrivo |
| author_facet | Rusydi, Febdian Madinah, Roichatul Ira Puspitasari Lee, Mark Wun Fui Ahmad, Azizan Rusydi, Andrivo |
| author_sort | Rusydi, Febdian |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density-functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research. |
| first_indexed | 2025-11-15T13:12:00Z |
| format | Article |
| id | upm-95303 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T13:12:00Z |
| publishDate | 2021 |
| publisher | John Wiley & Sons |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-953032023-04-11T08:12:39Z http://psasir.upm.edu.my/id/eprint/95303/ Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations Rusydi, Febdian Madinah, Roichatul Ira Puspitasari Lee, Mark Wun Fui Ahmad, Azizan Rusydi, Andrivo The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density-functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research. John Wiley & Sons 2021 Article PeerReviewed Rusydi, Febdian and Madinah, Roichatul and Ira Puspitasari and Lee, Mark Wun Fui and Ahmad, Azizan and Rusydi, Andrivo (2021) Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations. Biochemistry and Molecular Biology Education, 49 (2). 216 - 227. ISSN 1470-8175; ESSN: 1539-3429 https://iubmb.onlinelibrary.wiley.com/doi/10.1002/bmb.21433 10.1002/bmb.21433 |
| spellingShingle | Rusydi, Febdian Madinah, Roichatul Ira Puspitasari Lee, Mark Wun Fui Ahmad, Azizan Rusydi, Andrivo Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title | Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title_full | Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title_fullStr | Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title_full_unstemmed | Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title_short | Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| title_sort | teaching reaction kinetics through isomerization cases with the basis of density-functional calculations |
| url | http://psasir.upm.edu.my/id/eprint/95303/ http://psasir.upm.edu.my/id/eprint/95303/ http://psasir.upm.edu.my/id/eprint/95303/ |