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AMPAC 5.0
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Hopkins, G.D.1
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33
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0037748859
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note
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A parametrization similar to that used in the present study was employed in ref 7.
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34
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0037123017
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36
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0037748863
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note
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22 bond; the one presented here yields a closer agreeement with the experimental dipolar moment reported in ref 27.
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37
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0004067382
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Reidel: Dordrecth, The Netherlands
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Berendsen, H. J. C.; Postma, J. P. M.; Von Gunsteren, W. F.; Hermans, J. Intermolecular Forces. Reidel: Dordrecth, The Netherlands, 1981.
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Intermolecular Forces
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39
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0037748856
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note
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0 is a characteristic time for the microscopic processes, typically ≈1 ps.
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40
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11444249857
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note
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Methods based on statistical sampling of transition pathways may be appropriate to determine the reaction coordinate. For a detailed discussion, see: Bolhius, P. G.; Dellago, C.; Chandler, D.; Geissler, P. Ann. Rev. Phys. Chem. 2002, 53, 291.
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41
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0038086498
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note
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The local coordinate system reported in ref 15 is slightly different from that adopted here. In particular, cos θ is measured with respect to the ζ direction, taken along the molecular transition dipole moment. Still, we believe that this difference should not preclude a direct comparison between simulation and SHG results.
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42
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0038086499
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note
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The relaxations present a bimodal character with initial decays lasting ≃ 200-300 fs.
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43
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0000908787
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These values are also comparable to the relaxation time for the structurally similar Coumarin-343 in bulk water; see: Walker, G. C.; Harzeb, W.; Kang, T. J.; Johnson, A. W.; Barbara, P. F. J. Opt. Soc. Am. B 1990, 7, 1521.
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Barbara, P.F.5
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44
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Jimenez, R.1
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