Investigating the polymorphism in PR179: A combined crystal structure prediction and metadynamics study

Journal of Physical Chemistry B

Volumn 112, Issue 42, 2008, Pages 13231-13237

  Zykova Timan, T ^a   Raitei, P ^b   Parrinello, M ^c  

^a ETH ZURICH   (Switzerland)

^b CURTIN UNIVERSITY   (Australia)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FORECASTING; FREE ENERGY; POLYMORPHISM; POWDERS; STABILITY;

CRYSTAL STRUCTURE PREDICTIONS; FREE ENERGY SURFACES; LOWER ENERGIES; METADYNAMICS; METASTABLE POLYMORPHS; STRUCTURAL STABILITIES; THERMAL STABILITIES;

CRYSTAL STRUCTURE;

EID: 55649089253     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802977t     Document Type: Article

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