Matches in UGent Biblio for { <https://biblio.ugent.be/publication/3002712#aggregation> ?p ?o. }
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- aggregation classification "C3".
- aggregation creator B96559.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2012".
- aggregation hasFormat 3002712.bibtex.
- aggregation hasFormat 3002712.csv.
- aggregation hasFormat 3002712.dc.
- aggregation hasFormat 3002712.didl.
- aggregation hasFormat 3002712.doc.
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- aggregation hasFormat 3002712.mods.
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- aggregation hasFormat 3002712.txt.
- aggregation hasFormat 3002712.xls.
- aggregation hasFormat 3002712.yaml.
- aggregation language "eng".
- aggregation subject "Chemistry".
- aggregation title "VCD: assignment, comparison to other methods and localizing modes".
- aggregation abstract "There exist several methods for assigning absolute configuration although each method comes with its own advantages and disadvantages. Based on recent experience focusing on assessing the performance of different techniques for the same molecule, VCD is shown to be a method of choice compared to e.g., ORD and ECD. [1-2] In some cases, this is due in part to an apparent fingerprint region in the VCD spectrum identifying a specific class of conformations [2]. This phenomenon assist greatly VCD assignments for flexible molecules where the uncertainty in Boltzmann weights from DFT calculations may jeopardize reliable assignments. The apparent transferability of some typical marker bands between conformations somewhat contradicts the fact that often VCD spectra may differ greatly between conformations. In order to shed more light on this, we apply a localized normal modes analysis albeit not in the approximate unitary fashion as Jacob and Reiher [3] but also examine the effect of assumed unitarity. References [1] F. Cherblanc, Y. Lo, E. De Gussem, L. Alcazar Fuoli, E. Bignell, Y. He, N. Chapman-Rothe, P. Bultinck, W. Herrebout, R. Brown, H. Rzepa, M.J. Fuchter, Chemistry-Eur. J. 17, 11868 (2011) [2] E. De Gussem, P. Bultinck, W. Herrebout, J. Marchand-Brynaert, C. Stevens, Phys. Chem. Chem. Phys. 14, 8562 (2012) [3] C.R. Jacob, M. Reiher, J. Chem. Phys. 130, 084106 (2009)".
- aggregation authorList BK248428.
- aggregation isDescribedBy 3002712.
- aggregation similarTo LU-3002712.