DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Baik, Mu-Hyun | - |
dc.contributor.advisor | 백무현 | - |
dc.contributor.author | Baek, Seung-yeol | - |
dc.date.accessioned | 2022-04-21T19:34:54Z | - |
dc.date.available | 2022-04-21T19:34:54Z | - |
dc.date.issued | 2021 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=956540&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/295804 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2021.2,[vi, 84 p. :] | - |
dc.description.abstract | Understanding the reaction mechanism of chemical reactions and exploring molecular structures using computational chemistry is one of the essential methods for designing new reactions and catalysts. As a computational chemist, I dedicated my doctoral course to reveal the mechanism of various chemical reactions and to logically derive valuable chemical insight exploiting the density function theory (DFT) based computational modeling. So, this thesis contains what I have accomplished during the doctorate as follows. i) Rational designing of the new catalysts in the dipolar cycloaddition reactions by computational modeling. ii) Rational designing of the new molecules for efficient OLED dopant iii) Understanding of the reaction mechanism of transition-metal containing complex iv) Understanding of the reaction mechanism of organic reactions v) Understanding of the regio- and chemoselectivity in the catalytic reactions | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Computational Chemistry▼aReaction Mechanism▼aDensity functional theory▼aMolecular Orbitals | - |
dc.subject | 계산 화학▼a반응 기작▼a밀도 범함수 이론▼a분자 궤도함수 | - |
dc.title | Computational design of homogeneous catalytic reactions and the molecular orbital analysis of their electronic structures | - |
dc.title.alternative | 균일 촉매 반응에 대한 계산 화학적 설계 및 전자 구조의 분자 궤도 분석 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :화학과, | - |
dc.contributor.alternativeauthor | 백승열 | - |
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