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Improved Methods for Polarizable Classical Molecular Dynamics Simulations
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| 자료유형 | E-Book |
|---|---|
| 개인저자 | Albaugh, Alex Todd. |
| 단체저자명 | University of California, Berkeley. Chemical Engineering. |
| 서명/저자사항 | Improved Methods for Polarizable Classical Molecular Dynamics Simulations. |
| 발행사항 | [S.l.] : University of California, Berkeley., 2018 |
| 발행사항 | Ann Arbor : ProQuest Dissertations & Theses, 2018 |
| 형태사항 | 141 p. |
| 소장본 주기 | School code: 0028. |
| ISBN | 9780438324381 |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.
Adviser: Teresa Head-Gordon. |
| 요약 | Polarization is the ability of a molecule's electron density to respond to and influence its environment and is the leading order many-body interaction for advanced electrostatics used in classical molecular simulation. It has proven to be an im |
| 요약 | The main drawback of including polarization in molecular simulation, however, is the computational expense of calculating explicit polarization interactions. The most common approach is to approximate the polarization solution using an iterative |
| 요약 | The focus of this dissertation is the reduction of the computational cost of polarizable classical molecular simulations while maintaining the high level of accuracy associated with these simulations. I present several new methods that combine t |
| 요약 | In summary, the developments presented in this dissertation are methods and theories that significantly reduce the cost of classical polarizable molecular dynamics without sacrificing accuracy. This work represents an important step in moving th |
| 일반주제명 | Computational chemistry. |
| 언어 | 영어 |
| 기본자료 저록 | Dissertation Abstracts International80-01B(E). Dissertation Abstract International |
| 대출바로가기 | http://www.riss.kr/pdu/ddodLink.do?id=T14998097 |
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| No. | 등록번호 | 청구기호 | 소장처 | 도서상태 | 반납예정일 | 예약 | 서비스 | 매체정보 |
|---|---|---|---|---|---|---|---|---|
| 1 | WE00027515 | 542 | 가야대학교// | 대출가능 |
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