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Volumn 34, Issue 7, 2001, Pages 607-614

Why is it so difficult to simulate entropies, free energies, and their differences?

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMISTRY; COMPUTER SYSTEM; ENERGY TRANSFER; ENTROPY; MODEL; SIMULATION; THERMODYNAMICS;

EID: 0034868045     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar950181n     Document Type: Article
Times cited : (48)

References (28)
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    • High-temperature equation of state by a perturbation method. I. Nonpolar gases
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    • (1996) J. Chem. Phys. , vol.105 , pp. 10072-10083
    • Schön, J.C.1
  • 18
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    • note
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    • 0034271490 scopus 로고    scopus 로고
    • Development of reference states for use in absolute free energy calculations of atomic clusters with application to 55-atom Lennard-Jones clusters in the solid and liquid states
    • (2000) J. Chem. Phys. , vol.113 , pp. 3573-3590
    • Amon, L.M.1    Reinhardt, W.P.2
  • 23
    • 0004047225 scopus 로고    scopus 로고
    • note
  • 25
    • 0034322921 scopus 로고    scopus 로고
    • Efficient free energy calculations by variationally optimized metric scaling: Concepts and applications to the volume dependence of cluster free energies and to solid - Solid phase transitions
    • (2000) J. Chem. Phys. , vol.113 , pp. 7035-7046
    • Miller, M.A.1    Reinhardt, W.P.2
  • 26


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.