Polymorphism in 4′-hydroxyacetophenone: A molecular dynamics simulation study

Journal of Physical Chemistry B

Volumn 116, Issue 17, 2012, Pages 5179-5184

  Bernardes, Carlos E S ^a   Minas Da Piedade, Manuel E ^a   Canongia Lopes, José N ^a,b  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSIDADE NOVA DE LISBOA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL LATTICES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; VOLUMETRIC ANALYSIS;

ASYMMETRIC UNIT; ATOMIC CHARGE; CRYSTAL PACKINGS; EXPERIMENTAL VALUES; FLEXIBLE MODEL; FLEXIBLE MOLECULAR MODEL; HYDROXYACETOPHENONES; MOLECULAR AGGREGATE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FRAMEWORKS; POINT CHARGE; POLARIZABILITY EFFECTS; SELECTION METHODS; SPATIAL ARRANGEMENTS; UNIT CELL PARAMETERS; VOLUMETRIC PROPERTIES;

AGGREGATES;

EID: 84860522004     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp300341f     Document Type: Article

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