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Simulation of vibrational spectra of large molecules by arbitrary time propagation

SYSNO ASEP	0326807
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Simulation of vibrational spectra of large molecules by arbitrary time propagation
Author(s)	Kubelka, J. (US) Bouř, Petr (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 5, č. 1 (2009), s. 200-207
Number of pages	8 s.
Language	eng - English
Country	US - United States
Keywords	vibrational spectra ; harmonic approximation ; Fourier techniques
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/06/0420 GA ČR - Czech Science Foundation (CSF)
	GA202/07/0732 GA ČR - Czech Science Foundation (CSF)
	IAA400550702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000262432000021
DOI	10.1021/ct800298n
Annotation	A new algorithm is proposed to avoid completely the matrix diagonalization with a direct generation of the spectral shapes.
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	2010

Number of the records: 1