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Volumn 102, Issue 14, 1998, Pages 2578-2586

Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000116495     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9801065     Document Type: Article
Times cited : (105)

References (47)
  • 21
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    • ij, respectively
    • ij, respectively.
  • 30
    • 11644253618 scopus 로고    scopus 로고
    • note
    • 3.
  • 36
    • 85085633918 scopus 로고    scopus 로고
    • note
    • 2 atoms. In addition, the potentials were smoothed over the last 0.5 Å inside the truncation.
  • 38
    • 85085632220 scopus 로고    scopus 로고
    • 5 did not include tail corrections for the MMFF94 force field in their study
    • 5 did not include tail corrections for the MMFF94 force field in their study.
  • 39
    • 85085631441 scopus 로고    scopus 로고
    • cut = 3.75σ using the appropriate tail corrections
    • cut = 3.75σ using the appropriate tail corrections.
  • 45
    • 36849132554 scopus 로고
    • Axilrod, B. M.; Teller, E. J. Chem. Phys. 1943, 11, 299.
    • (1943) , vol.11 , pp. 299
  • 46
    • 0004804182 scopus 로고
    • Stenschke, H. J. Chem. Phys. 1994, 100, 4704.
    • (1994) , vol.100 , pp. 4704
  • 47
    • 11644274956 scopus 로고
    • Younglove, B. A. J. Phys. Chem. Ref. Data 1982, 11, 12.
    • (1982) , vol.11 , pp. 12


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.