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Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra
- 1.0360785 - ÚOCHB 2012 RIV US eng J - Journal Article
Hopmann, K. H. - Ruud, K. - Pecul, M. - Kudelski, A. - Dračínský, Martin - Bouř, Petr
Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra.
Journal of Physical Chemistry B. Roč. 115, č. 14 (2011), s. 4128-4137. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : raman optical activity * lactamide * solvent models
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
Raman Optical Activity Spectra of model amide and alcohol are measured and various approaches modelling the solvent are compared. The cluster method was estimated as the best one.
Permanent Link: http://hdl.handle.net/11104/0006500
Number of the records: 1