From the isolated molecule to oligomers and the crystal: A static density functional theory and car-parrinello molecular dynamics study of geometry and potential function modifications of the short intramolecular hydrogen bond in picolinic acid N-oxide

Journal of Physical Chemistry A

Volumn 108, Issue 36, 2004, Pages 7417-7423

  Panek, Jarosław ^a,b   Stare, Jernej ^a   Hadži, Dušan ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; HYDROGEN BONDS; MATHEMATICAL MODELS; NEUTRON DIFFRACTION; OLIGOMERS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

CAR-PARRINELLO MOLECULAR DYNAMICS (CPMD); MOLECULAR AGGREGATIONS; SELF-CONSISTENT REACTION FIELD SOLVENT MODEL (SCRF);

MOLECULAR DYNAMICS;

EID: 4544326120     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0495794     Document Type: Article

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