Dynamics and free energies of CH4 and CO2 in the molecular solid of the p-tert-butylcalix[4]arene

Chemical Physics Letters

Volumn 453, Issue 4-6, 2008, Pages 123-128

  Daschbach, John L ^a   Thallapally, Praveen K ^a   McGrail, B Peter ^a   Dang, Liem X ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOCORRELATION; COMPUTER SIMULATION; FREE ENERGY; GIBBS FREE ENERGY; OLEFINS; THERMODYNAMICS;

EINSTEIN FREQUENCY; MOLECULAR SIMULATION; MOLECULAR SOLID; TEMPERATURE DEPENDENCE; VELOCITY AUTOCORRELATION FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 44549085992     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.01.031     Document Type: Article

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