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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-916D-B Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-31AD-0

Genre: Journal Article

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Creators:
Geerke, D. P.¹, Author
Thiel, S.², Author
Thiel, W.², Author
van Gunsteren, W. F.¹, Author

Affiliations:
1ETH, Swiss Fed Inst Technol, Phys Chem Lab, CH-8093 Zurich, Switzerland., ou_persistent22
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590

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Language(s): eng - English

Dates: Date issued: 2007

Publication Status: Issued

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Rev. Type: Peer

Identifiers: eDoc: 337050
DOI: 10.1021/ct7000123
ISI: 000247893400026

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Title: Journal of Chemical Theory and Computation

Alternative Title : J. Chem. Theory Comput.

Source Genre: Journal

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Pages: - Volume / Issue: 3 Sequence Number: - Start / End Page: 1499 - 1509 Identifier: ISSN: 1549-9618