Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Embedding beyond electrostatics-The role of wave function confinement
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 10, 104102Article in journal (Refereed) Published
Abstract [en]

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense pi ->pi* transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016. Vol. 145, no 10, 104102
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-194271DOI: 10.1063/1.4962367ISI: 000383959000004ScopusID: 2-s2.0-84987761900OAI: oai:DiVA.org:kth-194271DiVA: diva2:1039921
Note

QC 20161025

Available from: 2016-10-25 Created: 2016-10-21 Last updated: 2016-10-25Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Holmgaard List, Nanna
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Chemical Physics
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 11 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf