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Modeling reactions in chemistry: Fro...

Gregerson, Laura Nicole.

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Modeling reactions in chemistry: From MTBE to mushrooms. A toxic dissertation.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Modeling reactions in chemistry: From MTBE to mushrooms. A toxic dissertation./
作者:	Gregerson, Laura Nicole.
面頁冊數:	242 p.
附註:	Source: Dissertation Abstracts International, Volume: 65-01, Section: B, page: 0236.
Contained By:	Dissertation Abstracts International65-01B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3120443

Modeling reactions in chemistry: From MTBE to mushrooms. A toxic dissertation.
Gregerson, Laura Nicole.

Modeling reactions in chemistry: From MTBE to mushrooms. A toxic dissertation. - 242 p.

Source: Dissertation Abstracts International, Volume: 65-01, Section: B, page: 0236.

Thesis (Ph.D.)--University of California, San Diego, 2004.

The following thesis is a compilation of projects that revolve around one main passion, which is the modeling of reactions in chemistry. Algorithmic modifications and extensions to our quantum mechanical approach (COSab) have been done in order to more efficiently and accurately include the effect of solvent into quantum chemical calculations. Improvements include a second method of dealing with outlying charge, significant modifications for overall improvement in performance and predictability. A more advanced surface construction routine now enables computation of transition states and other more difficult molecular constructs, such as T-shaped complexes. Applications to systems where solvent greatly affects structure and properties are presented, as well employment towards reactive chemical systems. Tools for extensions to transition state theory are also highlighted.Subjects--Topical Terms:

560527
Chemistry, Physical.

Modeling reactions in chemistry: From MTBE to mushrooms. A toxic dissertation.
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500 $a Source: Dissertation Abstracts International, Volume: 65-01, Section: B, page: 0236.
500 $a Chair: Kim K. Baldridge.
502 $a Thesis (Ph.D.)--University of California, San Diego, 2004.
520 $a The following thesis is a compilation of projects that revolve around one main passion, which is the modeling of reactions in chemistry. Algorithmic modifications and extensions to our quantum mechanical approach (COSab) have been done in order to more efficiently and accurately include the effect of solvent into quantum chemical calculations. Improvements include a second method of dealing with outlying charge, significant modifications for overall improvement in performance and predictability. A more advanced surface construction routine now enables computation of transition states and other more difficult molecular constructs, such as T-shaped complexes. Applications to systems where solvent greatly affects structure and properties are presented, as well employment towards reactive chemical systems. Tools for extensions to transition state theory are also highlighted.
520 $a MTBE (methyl t-butyl ether), a widely used gasoline additive, is recently being scrutinized for potential environmental damage in ground water and in the atmosphere. Basic structure and properties of MTBE and various analogues, as well as an analogous class of amines, have been calculated as a first step toward understanding the reactions of such species in the environment. Additionally, the energetics and kinetics of the reaction of MTBE with hydroxyl radical in the atmosphere have been calculated and are reported here. Accurate fundamental results are projected to aid experimental studies and provide insight into potential mechanisms of action. Eventual proposals of more effective gasoline additives are targeted.
520 $a Hydroxymethylacylfulvene (HMAF, irofulven), a third generation derivative of a natural product extracted from the Omphalotus illudens mushroom, is selectively toxic towards certain forms of malignant tumors. HMAF and cognates convert to stable aromatic derivatives triggered by thiol attack in vitro and in vivo. Quantum chemical methods predict well the structure for several functionalized derivatives of irofulven as compared to known X-ray crystallographic structures. Computational reaction profiles for thiol attack and aromatic rearrangement of irofulven and its parent compound provide insight to HMAF's selectivity and toxicity. Solvent effects have been explored using the new continuum solvation method, COSab.
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