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Finding a Needle in a Haystack: Smart Calculation of Characteristic Vibrations in Large Molecules
(2006)CSE - Computational Science and Engineering, ETH Zurich, Annual ReportVibrational spectroscopy is a powerful tool to investigate the struc- ture and dynamics of molecular systems. When large molecules are stud- ied, quantum chemical calculations help to interpret the spectra. In many cases, experimental questions are related to specific regions of a vibrational spectrum, so that an assignment is only required for a subset of vibra- tions. This holds true in particular for biomolecules, inorganic compounds ...Other Publication -
Frontiers in the First-Principles Raman Spectroscopy
(2006)C4 Annual Report 2006Other Publication