First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

Journal of Chemical Physics

Volumn 127, Issue 9, 2007, Pages

  Galamba, N ^a   Costa Cabral, B J ^a  

^a UNIVERSITY OF LISBON   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLTEN MATERIALS; POLARIZATION; THERMAL DIFFUSION;

HELLMANN-FEYNMAN MOLECULAR DYNAMICS (HFMD); INTERIONIC POTENTIALS; POLARIZATION EFFECTS; SHELL-MODEL (SHM);

SODIUM COMPOUNDS;

EID: 34548481932     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768968     Document Type: Article

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