Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

Journal of Chemical Physics

Volumn 108, Issue 22, 1998, Pages 9487-9497

  Roccatano, D ^a   Berendsen, H J C ^a   D'Angelo, P ^b  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; ENTHALPY; FUNCTIONS; MATHEMATICAL MODELS; METHANOL; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; SPECTROSCOPIC ANALYSIS; STRONTIUM;

AQVIST MODEL; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; LENNARD-JONES PARAMETER; PAIR DISTRIBUTION FUNCTION; RADIAL DISTRIBUTION FUNCTION; SOLVATION;

SOLUTIONS;

EID: 0032496568     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476398     Document Type: Article

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