Newly developed ab initio fitted potentials for molecular dynamics simulations of n-pentane in the zeolite silicalite-1

Chemical Physics Letters

Volumn 390, Issue 4-6, 2004, Pages 485-490

  Loisruangsin, A ^a   Fritzsche, S ^b   Hannongbua, S ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

PENTANE; SILICON DERIVATIVE; UNCLASSIFIED DRUG; ZEOLITE; ZEOLITE SILICALITE 1;

AB INITIO CALCULATION; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; DIFFUSION COEFFICIENT; DIFFUSION TENSOR IMAGING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PARAMETER; SIMULATION;

EID: 2442483700     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.04.067     Document Type: Article

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