| LDR | | 02238nmm uu200433 4500 |
| 001 | | 000000332631 |
| 005 | | 20240805171142 |
| 008 | | 181129s2017 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438166035 |
| 035 | |
▼a (MiAaPQ)AAI10906608 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 082 | 0 |
▼a 530 |
| 100 | 1 |
▼a Hopkins, Chad. |
| 245 | 10 |
▼a Optimization of Computational Chemistry Techniques. |
| 260 | |
▼a [S.l.] :
▼b University of Florida.,
▼c 2017 |
| 260 | 1 |
▼a Ann Arbor :
▼b ProQuest Dissertations & Theses,
▼c 2017 |
| 300 | |
▼a 131 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B. |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of Florida, 2017. |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 590 | |
▼a School code: 0070. |
| 650 | 4 |
▼a Physics. |
| 650 | 4 |
▼a Physical chemistry. |
| 650 | 4 |
▼a Biophysics. |
| 690 | |
▼a 0605 |
| 690 | |
▼a 0494 |
| 690 | |
▼a 0786 |
| 710 | 20 |
▼a University of Florida.
▼b Physics. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 79-12B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0070 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2017 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15000773
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자 |