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Big Ideas and Small Molecules: A Modern Computational Approach to Understanding Chemical Reactions
Big Ideas and Small Molecules: A Modern Computational Approach to Understanding Chemical Reactions
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211152021
- ISBN
- 9798384049289
- DDC
- 541
- 저자명
- Johnson, V. L.
- 서명/저자
- Big Ideas and Small Molecules: A Modern Computational Approach to Understanding Chemical Reactions
- 발행사항
- [Sl] : University of Colorado at Boulder, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 102 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
- 주기사항
- Advisor: Sharma, Sandeep.
- 학위논문주기
- Thesis (Ph.D.)--University of Colorado at Boulder, 2024.
- 초록/해제
- 요약The physical chemistry that dictates observable data is a complex puzzle. Decoding the fundamentals of even the smallest chemical reactions is a global and multidisciplinary effort. This thesis is a celebration of how much can be gained through collaborative effort. Here I explore several applications of modern ab inito methods, transition state theory, statistical learning, and thermodynamics to small molecule reactions with established experimental context. Three problems are explored in-depth: (1) the unimolecular reactions of alkoxy radicals in the troposphere (2) classification modeling of atomic layer etching with machine learning and (3) thermodynamic calculations of individual atomic layer etching reactions. These three projects show the diversity and strength of computational applications and each chapter fits another piece into place in the greater puzzle of discovery.
- 일반주제명
- Physical chemistry
- 일반주제명
- Thermodynamics
- 일반주제명
- Computational chemistry
- 키워드
- Complex puzzle
- 키워드
- Machine learning
- 키워드
- Atomic layer
- 키워드
- Troposphere
- 기타저자
- University of Colorado at Boulder Chemistry
- 기본자료저록
- Dissertations Abstracts International. 86-03B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■006m o d
■007cr#unu||||||||
■020 ▼a9798384049289
■035 ▼a(MiAaPQ)AAI31332367
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a541
■1001 ▼aJohnson, V. L.
■24510▼aBig Ideas and Small Molecules: A Modern Computational Approach to Understanding Chemical Reactions
■260 ▼a[Sl]▼bUniversity of Colorado at Boulder▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a102 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-03, Section: B.
■500 ▼aAdvisor: Sharma, Sandeep.
■5021 ▼aThesis (Ph.D.)--University of Colorado at Boulder, 2024.
■520 ▼aThe physical chemistry that dictates observable data is a complex puzzle. Decoding the fundamentals of even the smallest chemical reactions is a global and multidisciplinary effort. This thesis is a celebration of how much can be gained through collaborative effort. Here I explore several applications of modern ab inito methods, transition state theory, statistical learning, and thermodynamics to small molecule reactions with established experimental context. Three problems are explored in-depth: (1) the unimolecular reactions of alkoxy radicals in the troposphere (2) classification modeling of atomic layer etching with machine learning and (3) thermodynamic calculations of individual atomic layer etching reactions. These three projects show the diversity and strength of computational applications and each chapter fits another piece into place in the greater puzzle of discovery.
■590 ▼aSchool code: 0051.
■650 4▼aPhysical chemistry
■650 4▼aThermodynamics
■650 4▼aComputational chemistry
■653 ▼aComplex puzzle
■653 ▼aMachine learning
■653 ▼aAtomic layer
■653 ▼aTroposphere
■653 ▼aMolecule reactions
■690 ▼a0494
■690 ▼a0348
■690 ▼a0219
■71020▼aUniversity of Colorado at Boulder▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g86-03B.
■790 ▼a0051
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17162518▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
