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Optimization of Computational Chemistry Techniques
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Optimization of Computational Chemistry Techniques. |
| 개인저자 | Hopkins, Chad. |
| 단체저자명 | University of Florida. Physics. |
| 발행사항 | [S.l.]: University of Florida., 2017. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2017. |
| 형태사항 | 131 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-12B(E). Dissertation Abstract International |
| ISBN | 9780438166035 |
| 학위논문주기 | Thesis (Ph.D.)--University of Florida, 2017. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
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| 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 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
