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Volumn 117, Issue 14, 2002, Pages 6590-6598

Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CONFORMATIONS; DISSOLUTION; HYDROCARBONS; ISOMERIZATION; PERTURBATION TECHNIQUES; PRESSURE EFFECTS; SOLVENTS; THERMODYNAMIC PROPERTIES; VAN DER WAALS FORCES;

EID: 0037044499     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1505024     Document Type: Article
Times cited : (3)

References (51)
  • 7
    • 0001036921 scopus 로고
    • B. Widom, Science 157, 375 (1967).
    • (1967) Science , vol.157 , pp. 375
    • Widom, B.1
  • 17
    • 0004016664 scopus 로고    scopus 로고
    • edited by O. Tapia and J. Bertran (Kluwer-Dordrecht, New York)
    • Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertran (Kluwer-Dordrecht, New York, 1996).
    • (1996) Solvent Effects and Chemical Reactivity
  • 30
    • 0011270159 scopus 로고    scopus 로고
    • note
    • Over a temperature range of 100 K (from 298 K to 398 K) the vapor phase reaction entropy of DCE is predicted using GAUSSIAN 98 (B3P86/6-311G*) to change by <0.01 J/(K mol) and the enthalpy by <0.03 kJ/mol, which represent changes of <1% in the overall reaction entropy and enthalpy values given in Table I.
  • 46
    • 84986533533 scopus 로고
    • note
    • E. Silla, I. Tunon, and J. L. Pascual-Ahuir, ibid. 12, 1077 (1991); The GEPOL algorithm is also contained in the ARVOMOL software package available from the Quantum Chemistry Program Exchange (program number QCMP132). http://qcpe.chem.indiana.edu
    • (1991) J. Comput. Chem. , vol.12 , pp. 1077
    • Silla, E.1    Tunon, I.2    Pascual-Ahuir, J.L.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.