Physical and Computational Chemistry

Petr Bouř

Spectroscopic methods of molecular optical activity provide unique information about molecules in solution. However, the interpretation of the spectra is a challenging process involving many aspects of molecular dynamics, physics and quantum chemistry. In the thesis we will aim at new phenomena only partially understood so far, such as Resonance Raman optical activity and anharmonic vibrational energies of molecules.

Leading references:
1. Keiderling, T. A.; Bouř, P. Phys. Rev. Lett. 2018, 121, 073201. “Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism.”
2. Hudecová, J.; Profant, V.; Novotná, P.; Baumruk, V.; Urbanová, M.; Bouř, P. J. Chem. Theory Comput. 2013, 9, 3096−3108. “CH Stretching Region: Computational Modeling of Vibrational Optical Activity.”