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dc.contributor.authorSteinmann, Casper
dc.contributor.authorReinholdt, Peter
dc.contributor.authorNørby, Morten Steen
dc.contributor.authorKongsted, Jacob
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.date.accessioned2019-08-05T09:21:45Z
dc.date.available2019-08-05T09:21:45Z
dc.date.issued2018-09-04
dc.description.abstractThe polarizable embedding (PE) model is a fragment‐based quantum‐classical approach aimed at accurate inclusion of environment effects in quantum‐mechanical response property calculations. The aim of this tutorial review is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation.en_US
dc.description.sponsorshipDanish e‐Infrastructure Cooperation Carlsbergfondet Danish Council for Independent Research Villum Fondenen_US
dc.descriptionSource at <a href=https://doi.org/10.1002/qua.25717>https://doi.org/10.1002/qua.25717</a>.en_US
dc.identifier.citationSteinmann, C., Reinholdt, P., Nørby, M.S., Kongsted, J. & Olsen, J.M.H. (2019). Response properties of embedded molecules through the polarizable embedding model. <i>International Journal of Quantum Chemistry, 119</i>(1), e25717. https://doi.org/10.1002/qua.25717en_US
dc.identifier.cristinIDFRIDAID 1693313
dc.identifier.doi10.1002/qua.25717
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/10037/15838
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.journalInternational Journal of Quantum Chemistry
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/765739/EU/Training network for COmputational Spectroscopy In Natural sciences and Engineering/COSINE/en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.subjectVDP::Mathematics and natural scienses: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectMultiskalasimulering / Multiscale modellingen_US
dc.subjectcomputational spectroscopyen_US
dc.subjectmolecular propertiesen_US
dc.subjectpolarizable embeddingen_US
dc.subjectQM/MMen_US
dc.subjectresponse propertiesen_US
dc.titleResponse properties of embedded molecules through the polarizable embedding modelen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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