Chirality plays an important role in many aspects of chemistry, biology, and physics. Vibrational Raman optical activity spectroscopy allows to obtain valuable information about the structure and dynamics of systems and has been widely used to study molecules in solution. Based on a newly developed approach it had been possible to present the first spectra for chiral metal complexes and a large metalloprotein, thus opening up an exciting field of research for coordination compounds and theoretical exploration of complex (bio-)molecules. The special case of Resonance Raman optical activity has been investigated as well. Besides static computational approaches, we have presented an approach for the calculation of vibrational Raman optical activity spectra via ab initio molecular dynamics, which includes effects such as anharmonicities and can treat systems at ambient conditions.
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- Luber, S.; Neugebauer, J.; Reiher, M. Enhancement and De-enhancement Effects in Vibrational Resonance Raman Optical Activity J. Chem. Phys. 2010, 132, 044113.
- Luber, S.; Reiher, M. Theoretical Raman optical activity study of the β domain of rat metallothionein J. Phys. Chem. B 2010, 114, 1057-1063.
- Luber, S. Exploring Raman Optical Activity for Transition Metals: from Coordination Compounds to Solids Biomed. Spectrosc. Imaging 2015, 4, 255-268.
- Luber, S. Raman optical activity spectra from density functional perturbation theory and density functional theory-based molecular dynamics J. Chem. Theory Comput. 2017, 13, 1254-1262.