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Volumn 811, Issue 1-3, 2007, Pages 197-201

Theoretical prediction of thermodynamic equilibrium constants of chemical reactions in water

Author keywords

Chemical reaction; Equilibrium constant; Free energy; Thermodynamics; Water

Indexed keywords


EID: 34248173815     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.01.025     Document Type: Article
Times cited : (3)

References (34)
  • 23
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    • D. van der Spoel, R. van Drunen, H.J.C. Berendsen, GRoningen MAchine for Chemical Simulations, Department of Biophysical Chemistry, BIOSON Research Institute, Nijenborgh 4 NL-9717 AG Groningen, 1994 e-mail to gromacs@chem.rug.nl.
  • 24
    • 34248149634 scopus 로고    scopus 로고
    • D. van der Spoel, A.R. van Buuren, E. Apol, P.J. Meulenhoff, D.P. Tieleman, A.L.T.M. Sijbers, R. van Drunen, H.J.C. Berendsen, Gromacs User Manual Version 1.3, 1996 Internet: http://rugmd0.chem.rug.nl/ gmx 1996.
  • 25
    • 34248177041 scopus 로고    scopus 로고
    • W.F. van Gunsteren, S.R. Billeter, A.A. Eising, P.H. Hünenberger, P. Krüger, A.E. Mark, W.R.P. Scott, I.G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide,2 Hochschulverlag AG an der ETH Zürich: Zürich, 1996.
  • 31
    • 34248192006 scopus 로고    scopus 로고
    • Gaussian 98, Revision A.7, M. J. Frisch at al. Gaussian, Inc., Pittsburgh, PA, 1998.
  • 32
    • 34248168358 scopus 로고    scopus 로고
    • http://webbook.nist.gov/chemistry/.
  • 33
    • 34248177534 scopus 로고    scopus 로고
    • These data are based on a novel estimation of the proton excess chemical potential of -1055.7 kJ/mol. In this respect see Refs. [2,3].
  • 34
    • 34248148267 scopus 로고    scopus 로고
    • If not otherwise stated these data are taken from Ben-Naim, A. Solvation Thermodynamics, Plenum Press, 1987 and references therein.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.