Computational modeling of molecular optical activity
Biomolecular Spectroscopy
Abstract
Spectroscopic methods using optical activity provide unique information about molecular structure and behavior. The interpretation of such spectra, however, is a challenging process, typically involving a combination of molecular dynamics and quantum chemical computations. We will focus on the development of theoretical tools needed to describe the latest experimental observations, such as resonance Raman optical activity and anharmonic vibrational spectral bands of molecules.
Fields of study: Analytical/physical chemistry, chemical physics
References:
- Keiderling, T. A.; Bouř, P. Phys. Rev. Lett. 2018, 121, 073201. “Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism.”
- 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.”
Universities
PhD students must be enrolled in a partner university and will be employed by the IOCB Prague at the same time (part-time or full time), which results in a competitive salary (a scholarship from the university + a salary from the IOCB). Each university has its own process, terms, and deadlines for PhD applications, which is separate from the IOCB recruitment process. You may discuss the details with the respective PI.
How to apply
Please return to the PhD projects at IOCB Prague – Call for Applications 2020 page and follow the instructions.