DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | 김우연 | - |
dc.contributor.author | Lee, Kyunghoon | - |
dc.contributor.author | 이경훈 | - |
dc.date.accessioned | 2024-08-08T19:31:53Z | - |
dc.date.available | 2024-08-08T19:31:53Z | - |
dc.date.issued | 2024 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=1100149&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/322235 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2024.2,[viii, 166 p. :] | - |
dc.description.abstract | Reaction mechanism is a key concept in chemistry. Chemists elucidate reaction mechanisms to gain new chemical insights, eventually contributing to solving various related problems, including chemistry, industry, biology, environment, and so on. In order to minimize human effort in reaction pathway exploration, automated reaction exploration methods have been developed for decades, which can explore numerous reaction pathways, leaning on their high computational power. Among several methods, graph-theoretic methods have emerged as one of popular ones. There have bee a number of studies using these methods for reaction mechanism exploration. However, there are still many things to be improved, especially in terms of efficiency. In this thesis, we present several works contributing to improve this efficiency, in particular focusing on the automated transition state (TS) search through some development of robust algorithms to facilitate TS search and the application of machine learning to accelerate reaction exploration. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | 반응 메커니즘▼a그래프-이론 방법론▼a전이 상태 탐색▼a기계학습 | - |
dc.subject | Reaction mechanism▼agraph-theoretic method▼atransition state search▼amachine learning | - |
dc.title | Development of an efficient reaction path exploration method via automated transition state search and machine learning | - |
dc.title.alternative | 자동화된 전이 상태 탐색 및 머신러닝을 통한 효율적인 반응 경로 탐색 방법 개발 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :화학과, | - |
dc.contributor.alternativeauthor | Kim, Woo Youn | - |
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