Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphs

Journal of Chemical Physics

Volumn 124, Issue 20, 2006, Pages

  Buch, V ^a   Martonak R ^b   Parrinello, M ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ENTHALPY; FREEZING; ICE; MOLECULAR DYNAMICS; OPTIMIZATION;

CRYSTAL POLYMORPHS; ENTHALPY MINIMIZATION; ICE POLYMORPHS; MOLECULAR CRYSTAL STRUCTURE;

MOLECULAR CRYSTALS;

EID: 34547853785     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2198533     Document Type: Article

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