On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

Chemical Physics Letters

Volumn 541, Issue , 2012, Pages 12-15

  Pedone, Alfonso ^a   Presti, Davide ^a   Menziani, Maria Cristina ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP FUNCTIONALS; CRYSTAL GEOMETRY; CRYSTAL POLYMORPHISM; DFT CALCULATION; DIFFUSION MONTE CARLO CALCULATIONS; DISPERSION CORRECTION; ENERGY ORDERINGS; GEOMETRIC STRUCTURE; PERIODIC DFT CALCULATION;

DENSITY FUNCTIONAL THEORY; MOLECULAR CRYSTALS;

DISPERSIONS;

EID: 84862883222     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.05.049     Document Type: Article

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