First-principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions

Journal of Physical Chemistry B

Volumn 105, Issue 9, 2001, Pages 1710-1719

  Rovira, Carme ^a   Novoa, Juan J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; MOLECULAR DYNAMICS; PHASE TRANSITIONS; POLYCRYSTALS; RELAXATION PROCESSES;

DENSITY FUNCTIONAL THEORY; POLYMORPHISM;

ACETIC ACID;

EID: 0035826009     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0021704     Document Type: Article

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