Combined QM/MM molecular dynamics study on a condensed-phase SN2 reaction at 
nitrogen: The effect of explicitly including solvent polarization

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F.

doi:10.1021/ct7000123

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Combined QM/MM molecular dynamics study on a condensed-phase S_N2 reaction at nitrogen: The effect of explicitly including solvent polarization

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Thiel, S.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel, W.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Geerke, D. P., Thiel, S., Thiel, W., & van Gunsteren, W. F. (2007). Combined QM/MM molecular dynamics study on a condensed-phase S_N2 reaction at nitrogen: The effect of explicitly including solvent polarization. Journal of Chemical Theory and Computation, 3, 1499-1509. doi:10.1021/ct7000123.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-916D-B

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