HomePh.D. Study at IOCBArchive - 2018Physical and Computational Chemistry

Physical and Computational Chemistry

Tutor Prof. RNDr. Petr Bouř, DSc.
Team Petr Bouř
Topic Computational Models for Raman Optical Activity

Spectroscopy of Raman optical activity is a relatively new methods revealing structure of molecules including proteins, nucleic acids or even whole viruses. The interpretation of the spectra, however, is very dependent of accurate quantum-mechanical computations. Therefore, we need to develop realistic computational models, including interactions of studied compounds with environment/solvent and so-called anharmonic corrections to vibrational energies.

1. Laurence Barron: Molecular Light Scattering and Optical Activity, CambridgeUniversity Press,  2004, Cambridge, UK.
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."