| LDR | | 00000nmm u2200205 4500 |
| 001 | | 000000330820 |
| 005 | | 20241105110004 |
| 008 | | 181129s2018 ||| | | | eng d |
| 020 | |
▼a 9780438126039 |
| 035 | |
▼a (MiAaPQ)AAI10902997 |
| 035 | |
▼a (MiAaPQ)umichrackham:001214 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 049 | 1 |
▼f DP |
| 082 | 0 |
▼a 542 |
| 100 | 1 |
▼a Pendleton, Ian M. |
| 245 | 10 |
▼a Computational Chemistry Studies of Organometallic Energy Landscapes. |
| 260 | |
▼a [S.l.] :
▼b University of Michigan.,
▼c 2018 |
| 260 | 1 |
▼a Ann Arbor :
▼b ProQuest Dissertations & Theses,
▼c 2018 |
| 300 | |
▼a 156 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B. |
| 500 | |
▼a Advisers: Melanie S. Sanford |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of Michigan, 2018. |
| 520 | |
▼a Computational chemistry is becoming a widely used tool to investigate the kinetics and thermodynamics of chemical transformations. These investigations are often heavily guided by experiment and require significant mechanistic insight prior to m |
| 520 | |
▼a Chapter 1 introduces the core chemical concepts needed to understand reaction landscapes. The tools and information needed to perform detailed mechanistic exploration via computation are presented and competing methods are summarized. Further di |
| 520 | |
▼a Chapter 2 details the application of an automated reaction path finding tool for the investigation of intuitive and non-intuitive pathways for C(sp3)-N reductive elimination from palladium(IV). This work demonstrates that detailed computational |
| 520 | |
▼a Chapter 3 continues the development of molecular feature based investigation. This chapter was inspired by the possibility of using computational investigations of complex organometallic reaction landscapes to describe structure energy correspon |
| 520 | |
▼a While there is still significant work remaining in the development of robust and automated computational chemistry tools, this work outlines some potential applications and details the relevant findings. The final chapter discusses the current l |
| 590 | |
▼a School code: 0127. |
| 650 | 4 |
▼a Computational chemistry. |
| 690 | |
▼a 0219 |
| 710 | 20 |
▼a University of Michigan.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 79-12B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0127 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15000505
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자
▼b 관리자 |