Header

UZH-Logo

Maintenance Infos

Implementation and optimization of DFT-D with respect to basis set and functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons


Peverati, R; Baldridge, K K (2008). Implementation and optimization of DFT-D with respect to basis set and functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. Journal of Chemical Theory and Computation, 4(12):2030-2048.

Abstract

The implementation, optimization, and performance of various DFT-D schemes have been tested on models for polar−π interactions between arenes spaced at van der Waals distances and on a series of functionalized corannulene derivatives and complexes. For DFT-D schemes involving a semiempirical correction, optimized parameters are proposed for several basis sets. Performance of the different DFT-D strategies is compared, where functionals include some of the most recently proposed, B97D, B2PLYP, BMK, and M06−2X functionals, together with several other well-known functionals. Semiempircally corrected dispersion functionals hold some promise as useful and affordable methods for studies involving large polynuclear aromatic molecules and molecules on metal surfaces.

Abstract

The implementation, optimization, and performance of various DFT-D schemes have been tested on models for polar−π interactions between arenes spaced at van der Waals distances and on a series of functionalized corannulene derivatives and complexes. For DFT-D schemes involving a semiempirical correction, optimized parameters are proposed for several basis sets. Performance of the different DFT-D strategies is compared, where functionals include some of the most recently proposed, B97D, B2PLYP, BMK, and M06−2X functionals, together with several other well-known functionals. Semiempircally corrected dispersion functionals hold some promise as useful and affordable methods for studies involving large polynuclear aromatic molecules and molecules on metal surfaces.

Statistics

Citations

105 citations in Web of Science®
108 citations in Scopus®
Google Scholar™

Altmetrics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:9 December 2008
Deposited On:07 Jan 2009 11:15
Last Modified:05 Apr 2016 12:46
Publisher:American Chemical Society
ISSN:1549-9618
Publisher DOI:https://doi.org/10.1021/ct800252z

Download

Full text not available from this repository.
View at publisher

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations