Change search
ReferencesLink to record
Permanent link

Direct link
Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH, Centres, SeRC - Swedish e-Science Research Centre.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
Show others and affiliations
2016 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, no 6, 2661-2667 p.Article in journal (Refereed) PublishedText
Abstract [en]

We introduce a hybrid complex polarization propagator/molecular mechanics method for the calculation of near-resonant and resonant response properties of molecules in heterogeneous environments, which consist of a metallic surface, or nanoparticle, and a solvent. The applicability and performance of the method is demonstrated by computations of linear absorption spectra of p-nitroaniline physisorbed at a gold/dimethyl sulfoxide interface in the UV/vis and near carbon-K-edge regions of the spectrum. It is shown that the shift of absorption cross-section induced by the heterogeneous environment varies significantly depending on the nature,of the excited states encountered in the targeted frequency region as' well as on the actual size of the resonant frequencies, and that the solvent component of the heterogeneous environment is responsible for the major part of the environmental shift, especially in the higher frequency range of the carbon K-edge region.

Place, publisher, year, edition, pages
2016. Vol. 12, no 6, 2661-2667 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-189815DOI: 10.1021/acs.jctc.6b00255ISI: 000378016000015PubMedID: 27136079ScopusID: 2-s2.0-84975041714OAI: oai:DiVA.org:kth-189815DiVA: diva2:949447
Note

QC 20160719

Available from: 2016-07-19 Created: 2016-07-15 Last updated: 2016-07-19Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Rinkevicius, ZilvinasSandberg, Jaime A. R.Li, XinÅgren, Hans
By organisation
Theoretical Chemistry and BiologySeRC - Swedish e-Science Research Centre
In the same journal
Journal of Chemical Theory and Computation
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 2 hits
ReferencesLink to record
Permanent link

Direct link