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An atomic surface site interaction point description of non-covalent interactions

Published version
Peer-reviewed

Repository DOI


Change log

Authors

Storer, Maria Chiara  ORCID logo  https://orcid.org/0000-0002-3668-1333
Reynolds, Derek P 
Hunter, Christopher A  ORCID logo  https://orcid.org/0000-0002-5182-1859

Abstract

jats:pAtomic interaction points provide a comprehensive description of the non-covalent interaction properties of organic compounds and can be used to predict free energy contributions to intermolecular complexation including the effects of desolvation.</jats:p>

Description

Acknowledgements: The authors would like to thank the Engineering and Physical Sciences Research Council (EP/S024220/1) and the Herchel Smith Fund for funding.

Keywords

Journal Title

Chemical Science

Conference Name

Journal ISSN

2041-6520
2041-6539

Volume Title

Publisher

Royal Society of Chemistry (RSC)
Sponsorship
Engineering and Physical Sciences Research Council (EP/S024220/1)