Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Cailliez, Fabien ^a,b   Pernot, Pascal ^a  

^a UNIVERSITÉ PARIS SUD   (France)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BAYESIAN; CALIBRATION MODEL; DATA SETS; EXPERIMENTAL DATA; FIELD PARAMETERS; FORCEFIELDS; LENNARD-JONES POTENTIAL; MEASUREMENT UNCERTAINTY; MOLECULAR SIMULATIONS; PREDICTION UNCERTAINTY; SIMULATION PREDICTION; STATISTICAL APPROACH; STATISTICAL SIMULATION;

CALIBRATION; COMPUTER SIMULATION; MOLECULAR STRUCTURE; REACTOR CORES; TRANSPORT PROPERTIES;

UNCERTAINTY ANALYSIS;

EID: 79951535155     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3545069     Document Type: Article

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