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Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
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83
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0041727750
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note
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-1 for ΔH‡ and ΔG‡ and +16.68 eu for ΔS‡.
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84
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84961985847
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(a) Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995. For the original COSMO model see: Klamt, A.; Schüürmann J. Chem. Soc., Perkins Trans. 1993, 2. Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074. (b) For a more comprehensive treatment of solvation models see: (c) Cramer, C. J.; Truhlar, D. G. Chem Rev. 1999, 99, 2161.
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Klamt, A.1
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Klamt, A.1
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84961981091
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0043230260
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note
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We have neglected those tautomers of G and G-adduct,involving N9 hydrogen atom because in a prototype model of dG that proton is replaced by an alkyl substituent.
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93
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0042228125
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note
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We are currently investigating the role of the bulk effect of acetonitrile and DMSO on the barriers and on adduct stability, because they show dielectric constants very similar to that assumed for the interior of a nucleic acid double helix (ref 28d).
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94
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0003803285
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University Science Books: Sausalito, CA; Chapter 2
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0043230259
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