Files and links (1)
PDFOpen Access (License Unspecified), Open Access
Dissertation
The development of an empirically corrected semi-empirical method and its application to macromolecular complexes
Doctor of Philosophy (Ph.D.), Drexel University
May 2011
DOI:
https://doi.org/10.17918/etd-3517
Abstract
Computational chemistry is a growing field crossing interdisciplinary scientific fields because of the ability to predict physical properties while reducing costs and waste materials; however, there are limiting factors. Computationally modeling systems governed by non-bonded interactions, especially van der Waals (dispersion) interactions, is currently a difficult task, since many conventional quantum mechanical techniques neglect such interactions. Methods that are capable of modeling such interactions are computationally extremely expensive, limiting system size to only a few dozen atoms. Therefore, such computations are intractable for exploring in the upper limits of the nanoscopic world. One avenue of nanotechnology involves engineering machines at the molecular level that are capable of producing useful work. Such devices promise to be applicable in a wide range of areas, such as molecular-scale electronics, nanometer-scale engineering, medicine, and space science to name a few. In order to model such large systems, semi-empirical methods appear to be an attractive option; however, the popular semi-empirical methods (e.g. AM1) do not model long-range dispersion but this is not their only shortcoming. For weakly interacting systems, hydrogen bonding also poses a concern. Therefore, an empirically-corrected AM1 method that uses two empirical correction terms, one for dispersion and one for hydrogen-bonding interactions, has been developed and termed AM1-FS1. The AM1-FS1 method has been tested and used to study several carbon nanostructure complexes and rotaxane systems and is found to produce results in good agreement with experimental and other first-principles calculations.
Metrics
36 File views/ downloads
43 Record Views
Details
- Title
- The development of an empirically corrected semi-empirical method and its application to macromolecular complexes
- Creators
- Michael E. Foster - DU
- Contributors
- Karl Sohlberg (Advisor) - Drexel University (1970-)
- Awarding Institution
- Drexel University
- Degree Awarded
- Doctor of Philosophy (Ph.D.)
- Publisher
- Drexel University; Philadelphia, Pennsylvania
- Resource Type
- Dissertation
- Language
- English
- Academic Unit
- College of Arts and Sciences; Chemistry; Drexel University
- Other Identifier
- 3517; 991014632581504721