Q6: a comprehensive toolkit for empirical valence bond and related free energy calculations

Bauer, P., Barrozo, A., Purg, M., Amrein, B.A., Esguerra, M., Wilson, P.B. ORCID: 0000-0003-0207-2246, Major, D.T., Åqvist, J. and Kamerlin, S.C.L., 2018. Q6: a comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX, 7, pp. 388-395. ISSN 2352-7110

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Item Type:	Journal article
Publication Title:	SoftwareX
Creators:	Bauer, P., Barrozo, A., Purg, M., Amrein, B.A., Esguerra, M., Wilson, P.B., Major, D.T., Åqvist, J. and Kamerlin, S.C.L.
Publisher:	Elsevier BV
Date:	January 2018
Volume:	7
ISSN:	2352-7110
Identifiers:	Number Type 10.1016/j.softx.2017.12.001 DOI S2352711017300675 Publisher Item Identifier 1314464 Other
Divisions:	Schools > School of Animal, Rural and Environmental Sciences
Record created by:	Jill Tomkinson
Date Added:	17 Jun 2020 14:42
Last Modified:	17 Jun 2020 14:42
URI:	https://irep.ntu.ac.uk/id/eprint/40030

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