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"Implementation of replica-exchange umbrella sampling in the DFTB+ ..."

Shingo Ito, Stephan Irle, Yuko Okamoto (2016)

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DOI: 10.1016/J.CPC.2016.02.010

access: closed

type: Journal Article

metadata version: 2020-02-21

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Shingo Ito, Stephan Irle, Yuko Okamoto:
Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package. Comput. Phys. Commun. 204: 1-10 (2016)

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