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Optimization of Computational Chemistry Techniques
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| 자료유형 | E-Book |
|---|---|
| 개인저자 | Hopkins, Chad. |
| 단체저자명 | University of Florida. Physics. |
| 서명/저자사항 | Optimization of Computational Chemistry Techniques. |
| 발행사항 | [S.l.] : University of Florida., 2017 |
| 발행사항 | Ann Arbor : ProQuest Dissertations & Theses, 2017 |
| 형태사항 | 131 p. |
| 소장본 주기 | School code: 0070. |
| ISBN | 9780438166035 |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
|
| 요약 | This document presents my work in the field of computational physical chemistry in the Roitberg group on a variety of projects that all have the overarching theme of improving and optimizing computational techniques in the field. Advances in com |
| 요약 | Chapters 2 and 3 address optimizations to a particular problem in force field parameterization, the fitting of dihedral parameters. Chapter 2 presents a novel fitting procedure to analytically calculate the optimal set of dihedral force field pa |
| 요약 | Chapter 4 presents a simple method of accelerating molecular dynamics simulations by about a factor of two, called hydrogen mass repartitioning. By changing the system mass in a simulation, the highest frequency motions of the system can be slow |
| 요약 | Chapter 5 investigates the use of graphics processing unit accelerator hardware to speed up density functional theory calculations. In particular, the focus in the acceleration effort was in the use of full density functional theory in hybrid mu |
| 일반주제명 | Physics. Physical chemistry. Biophysics. |
| 언어 | 영어 |
| 기본자료 저록 | Dissertation Abstracts International79-12B(E). Dissertation Abstract International |
| 대출바로가기 | http://www.riss.kr/pdu/ddodLink.do?id=T15000773 |
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| No. | 등록번호 | 청구기호 | 소장처 | 도서상태 | 반납예정일 | 예약 | 서비스 | 매체정보 |
|---|---|---|---|---|---|---|---|---|
| 1 | WE00026958 | 530 | 가야대학교// | 대출가능 |
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