reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

Müller, Julian; Hartke, Bernd

doi:10.1021/acs.jctc.6b00461

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reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

Author(s): Julian Müller , Bernd Hartke

Publication date Created: August 09 2016

Publication date (Print): August 09 2016

Journal: Journal of Chemical Theory and Computation

Publisher: American Chemical Society (ACS)

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Title: Journal of Chemical Theory and Computation

Abbreviated Title: J. Chem. Theory Comput.

Publisher: American Chemical Society (ACS)

ISSN (Print): 1549-9618

ISSN (Electronic): 1549-9626

Publication date Created: August 09 2016

Publication date (Print): August 09 2016

Volume: 12

Issue: 8

Pages: 3913-3925

Article

DOI: 10.1021/acs.jctc.6b00461

PubMed ID: 27415976

SO-VID: fd6c3ed0-42b5-4a1e-8953-801f79ca5232

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reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

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