DFT studies toward the design and properties of high-energy density hydrocarbon fuel

Journal of Molecular Structure: THEOCHEM

Volumn 866, Issue 1-3, 2008, Pages 63-74

  Qiu, Li Mei ^a,b   Ye, Dan Yang ^b   Wei, Wei ^b   Chen, Ke Hai ^b   Hou, Jun Xian ^b   Zheng, Jian ^b   Gong, Xue Dong ^a   Xiao, He Ming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b Technology Corporation   (China)

Author keywords

Density; Density functional theory; Heat of formation; IR spectra; NMR chemical shift; Pentacyclo 5.4.0.02,6.03,10.05,9 undecane; Thermodynamic property

Indexed keywords

EID: 51049111415     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.07.004     Document Type: Article

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