Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals

Chemical Physics Letters

Volumn 475, Issue 1-3, 2009, Pages 105-110

  Biczysko, Malgorzata ^a   Panek, Pawel ^a   Barone, Vincenzo ^b,c  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c AREA DELLA RICERCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADENINE MOLECULES; ANHARMONIC FREQUENCIES; COMPUTATIONAL MODEL; DENSITY FUNCTIONALS; DISPERSION INTERACTION; FUNCTIONALS; LOCAL DENSITY; LONG-RANGE CORRECTIONS; MOLECULAR SYSTEMS; QUANTITATIVE AGREEMENT; REFERENCE DATA; SEMI-EMPIRICAL; SPECTROSCOPIC STUDIES; TEST CASE; VIBRATIONAL PROPERTIES;

MOLECULAR SPECTROSCOPY; SPECTROSCOPIC ANALYSIS;

DENSITY FUNCTIONAL THEORY;

EID: 66349088196     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.030     Document Type: Article

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