Skip to main content
Skip to main menu Skip to spotlight region Skip to secondary region Skip to UGA region Skip to Tertiary region Skip to Quaternary region Skip to unit footer

Slideshow

Computational Spectroscopy with Efficient Quantum Chemistry Methods

Stefan Grimme
Professor Stefan Grimme
Department of Chemistry
The University of Bonn
Chemistry Building, Room 400
Mulliken Lecture

The lecture deals with the calculation of various spectroscopic properties of molecules. Electron impact mass spectrometry, the automated simulation of infrared spectra for unknown compound identification, 1H-NMR spectra, as well as optical spectra and electronically excited states are considered. The examples shown either deal with large systems (e.g. full QM protein treatments) or involve huge structural ensembles of medium-sized drug-type molecules (for IR or NMR). Therefore, for the initial steps of the automated and robust spectroscopy calculations, a multi-level ansatz including low-cost quantum chemistry methods is employed. In particular the routine computation of EI-MS and NMR spectra is only possible with the recently developed GFN-xTB family of semi-empirical tight-binding methods.

Support Us

We appreciate your financial support. Your gift is important to us and helps support critical opportunities for students and faculty alike, including lectures, travel support, and any number of educational events that augment the classroom experience. Click here to learn more about giving.

Every dollar given has a direct impact upon our students and faculty.

Got More Questions?

Undergraduate inquiries: chemreg@uga.edu 

Registration and credit transferschemreg@uga.edu

AP Credit, Section Changes, Overrides, Prerequisiteschemreg@uga.edu

Graduate inquiries: chemgrad@uga.edu

Contact Us!

Assistant to the Department Head: Donna Spotts, 706-542-1919 

Main office phone: 706-542-1919 

Main Email: chem-web@franklin.uga.edu

Head of Chemistry: Prof. Jason Locklin