Advanced search options

Advanced Search Options 🞨

Browse by author name (“Author name starts with…”).

Find ETDs with:

in
/  
in
/  
in
/  
in

Written in Published in Earliest date Latest date

Sorted by

Results per page:

You searched for +publisher:"University of Notre Dame" +contributor:("Dr. Steven Corcelli, Committee Chair"). One record found.

Search Limiters

Last 2 Years | English Only

No search limiters apply to these results.

▼ Search Limiters


University of Notre Dame

1. Ryan Thomas Haws. Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>.

Degree: Chemistry and Biochemistry, 2012, University of Notre Dame

The use of a nitrile vibration to measure structure and dynamical properties of complex chemical and biochemical systems with sub-picosecond resolution has been investigated computationally. The nitrile functional group is an interesting candidate for use as a vibrational probe because it has a good infrared absorption coefficient, can be used to monitor hydrogen bonding environments and local electric fields, and it absorbs in an uncluttered region of the infrared spectrum. The calculation of vibrational spectra allows for a direct connection between the atomistic simulations and the observed experimental features. The nitrile stretch infrared absorption line shape was calculated for dilute acetonitrile in water and methanol using a novel optimized quantum mechanics/molecular mechanics (OQM/MM) methodology. Once the OQM/MM methodology was validated the chemical-exchange two-dimensional infrared spectra of acetonitrile in methanol were computed. These calculations provide new insights on the dynamics of hydrogen bonding in the acetonitrile/methanol mixture. Additionally, vibrational frequencies of the nitrile vibration in a cyanylated cysteine residue at a protein-protein interface have been calculated, with the intent of understanding the experimentally observed vibrational Stark shift due to the electric field of the interface. Advisors/Committee Members: Dr. Paul Bohn, Committee Member, Dr. William Schneider, Committee Member, Dr. Steven Corcelli, Committee Chair, Dr. Alex Kandel, Committee Member.

Subjects/Keywords: computational chemistry; infrared spectroscopy; nitrile

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Haws, R. T. (2012). Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/0z708w34j99

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Haws, Ryan Thomas. “Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>.” 2012. Thesis, University of Notre Dame. Accessed August 09, 2020. https://curate.nd.edu/show/0z708w34j99.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Haws, Ryan Thomas. “Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>.” 2012. Web. 09 Aug 2020.

Vancouver:

Haws RT. Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>. [Internet] [Thesis]. University of Notre Dame; 2012. [cited 2020 Aug 09]. Available from: https://curate.nd.edu/show/0z708w34j99.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Haws RT. Computation of Nitrile Vibrations as a Probe of the Structure and Dynamics of Condensed Matter Systems</h1>. [Thesis]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/0z708w34j99

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

.