Density-functional theory and car-parinello study of electronic, structural, and dynamical properties of the hexapyrrole molecule

Journal of Physical Chemistry A

Volumn 104, Issue 37, 2000, Pages 8546-8550

  Colle, Renato ^a   Curioni, Alessandro ^b,c  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR DYNAMICS; MOLECULES; PROBABILITY DENSITY FUNCTION;

CAR-PARRINELLO MOLECULAR DYNAMICS; DENSITY FUNCTIONAL THEORY; LOCAL SPIN DENSITY APPROXIMATION;

POLYPYRROLES;

EID: 0034271617     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000661i     Document Type: Article

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