Calculation of vibrational SFG spectra from molecular dynamics simulations – Bc. Patrik MUSIL
Bc. Patrik MUSIL
Master's thesis
Calculation of vibrational SFG spectra from molecular dynamics simulations
Abstract:
In this thesis, implementation of calculation vibrational Sum-Frequency Generation (SFG) spectra from classical molecular simulations of aqueous solutions in the O-H vibrations region is presented. The key part of the thesis was significant improvement of the original codes used by the group of Prof. Marie-Pierre Gaigeot to post-process ab initio molecular dynamics trajectories to predict vibrational …moreAbstract:
In this thesis, implementation of calculation vibrational Sum-Frequency Generation (SFG) spectra from classical molecular simulations of aqueous solutions in the O-H vibrations region is presented. The key part of the thesis was significant improvement of the original codes used by the group of Prof. Marie-Pierre Gaigeot to post-process ab initio molecular dynamics trajectories to predict vibrational …more
Language used: English
Date on which the thesis was submitted / produced: 13. 4. 2022
Thesis defence
- Supervisor: doc. RNDr. Milan Předota, Ph.D.
Citation record
ISO 690-compliant citation record:
MUSIL, Patrik. \textit{Calculation of vibrational SFG spectra from molecular dynamics simulations}. Online. Master's thesis. České Budějovice: University of South Bohemia in České Budějovice, Faculty of Science. 2022. Available from: https://theses.cz/id/tj9lqk/.
The right form of listing the thesis as a source quoted
MUSIL, Patrik. Calculation of vibrational SFG spectra from molecular dynamics simulations. České Budějovice, 2022. diplomová práce (Mgr.). JIHOČESKÁ UNIVERZITA V ČESKÝCH BUDĚJOVICÍCH. Přírodovědecká fakulta
Full text of thesis
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Institution archiving the thesis and making it accessible: JIHOČESKÁ UNIVERZITA V ČESKÝCH BUDĚJOVICÍCH, Přírodovědecká fakultaUNIVERSITY OF SOUTH BOHEMIA IN ČESKÉ BUDĚJOVICE
Faculty of ScienceMaster programme / field:
Physical Measurements and Modelling / Physical Measurements and Modelling
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15/4/2022