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Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

SYSNO ASEP	0360785
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra
Author(s)	Hopmann, K. H. (NO) Ruud, K. (NO) Pecul, M. (NO) Kudelski, A. (PL) Dračínský, Martin (UOCHB-X)_{RID, ORCID} Bouř, Petr (UOCHB-X)_{RID, ORCID}
Number of authors	6
Source Title	Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106 Roč. 115, č. 14 (2011), s. 4128-4137
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	raman optical activity ; lactamide ; solvent models
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LH11033 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GAP208/11/0105 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000289215600041
DOI	10.1021/jp110662w
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1