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From Near-Equilibrium Solvation to Ballistic Deposition: Molecular Dynamics and Electronic Structure in Reactive Systems
From Near-Equilibrium Solvation to Ballistic Deposition: Molecular Dynamics and Electronic Structure in Reactive Systems
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260202105644
- ISBN
- 9798270213442
- DDC
- 540
- 저자명
- Rublev, Pavel.
- 서명/저자
- From Near-Equilibrium Solvation to Ballistic Deposition: Molecular Dynamics and Electronic Structure in Reactive Systems
- 발행사항
- [Sl] : University of California, Los Angeles, 2025
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2025
- 형태사항
- 142 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 87-06, Section: B.
- 주기사항
- Advisor: Alexandrova, Anastassia N.
- 학위논문주기
- Thesis (Ph.D.)--University of California, Los Angeles, 2025.
- 초록/해제
- 요약This dissertation investigated how molecular dynamics, combined with appropriate electronic-structure theory, can be used as a unified framework for understanding stability and reactivity in complex chemical systems. The work adopted a problem-driven viewpoint in which every calculation was defined by a consistent triad of Hamiltonian, state representation, and equation of motion. By adjusting this triad to the physical regime of interest, rather than relying on a single "standard" protocol, the same general methodology was applied to systems ranging from solvated ions and solution-phase reactions to gas-phase excited states and non-equilibrium surface processes.
- 일반주제명
- Chemistry
- 일반주제명
- Physical chemistry
- 일반주제명
- Molecular chemistry
- 기타저자
- University of California, Los Angeles Chemistry 0153
- 기본자료저록
- Dissertations Abstracts International. 87-06B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■020 ▼a9798270213442
■035 ▼a(MiAaPQ)AAI32399858
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a540
■1001 ▼aRublev, Pavel.
■24510▼aFrom Near-Equilibrium Solvation to Ballistic Deposition: Molecular Dynamics and Electronic Structure in Reactive Systems
■260 ▼a[Sl]▼bUniversity of California, Los Angeles▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a142 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-06, Section: B.
■500 ▼aAdvisor: Alexandrova, Anastassia N.
■5021 ▼aThesis (Ph.D.)--University of California, Los Angeles, 2025.
■520 ▼aThis dissertation investigated how molecular dynamics, combined with appropriate electronic-structure theory, can be used as a unified framework for understanding stability and reactivity in complex chemical systems. The work adopted a problem-driven viewpoint in which every calculation was defined by a consistent triad of Hamiltonian, state representation, and equation of motion. By adjusting this triad to the physical regime of interest, rather than relying on a single "standard" protocol, the same general methodology was applied to systems ranging from solvated ions and solution-phase reactions to gas-phase excited states and non-equilibrium surface processes.
■590 ▼aSchool code: 0031.
■650 4▼aChemistry
■650 4▼aPhysical chemistry
■650 4▼aMolecular chemistry
■653 ▼aMolecular dynamics
■653 ▼aQuantum chemistry
■653 ▼aElectronic-structure theory
■653 ▼aSolution-phase reactions
■690 ▼a0485
■690 ▼a0431
■690 ▼a0494
■71020▼aUniversity of California, Los Angeles▼bChemistry 0153.
■7730 ▼tDissertations Abstracts International▼g87-06B.
■790 ▼a0031
■791 ▼aPh.D.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17360962▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
