First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue

Journal of Molecular Modeling

Volumn 15, Issue 6, 2009, Pages 567-572

  Wojdeł, Jacek C ^a,b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

Band structure; DFT+U; Hydration; Prussian blue

Indexed keywords

FERRIC FERROCYANIDE; WATER;

CHEMICAL STRUCTURE; CONFERENCE PAPER; CRYSTAL STRUCTURE; ELECTRIC CONDUCTIVITY; HISTOCHEMISTRY; HYDRATION; MATHEMATICAL COMPUTING; MOLECULAR ELECTRONICS; MOLECULAR MODEL; PRIORITY JOURNAL; SOLUBILITY; STOICHIOMETRY; STRUCTURE ANALYSIS;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRONS; FERROCYANIDES; MODELS, MOLECULAR; MOLECULAR STRUCTURE; WATER;

EID: 67349201654     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0425-6     Document Type: Conference Paper

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