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Trends in R-X Bond Dissociation Energies (R-center dot = Me, Et, i-Pr, t-Bu, X-center dot = H, Me, Cl, OH)
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2010 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 6, no 5, 1462-1469 p.Article in journal (Refereed) Published
Abstract [en]

Trends for R X bond dissociation energies have been examined with density functional methods of B3LYP, BMK, M06-2X, MC3MPW, B2PLYP, MCG3-MPW, and XYG3, as well as 03, MCG3/3, G3X, and 04 theories as functions of alkylation (i.e., IT = Me, Et, i-Pr, (-Bu) and X' substitution (i.e., X' = H, Me, Cl, OH). The results highlight the physical origin of success or failure of each method and demonstrate the good agreement with experimental results for G4, MCG3-MPW, and XYG3. The last holds great promise as a reliable method that is applicable to larger systems.

Place, publisher, year, edition, pages
2010. Vol. 6, no 5, 1462-1469 p.
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-27907DOI: 10.1021/ct100010dISI: 000277408500003Scopus ID: 2-s2.0-77952362326OAI: oai:DiVA.org:kth-27907DiVA: diva2:383052
Note
QC 20110104Available from: 2011-01-04 Created: 2011-01-03 Last updated: 2012-03-22Bibliographically approved
In thesis
1. A new generation density functional towards chemical accuracy
Open this publication in new window or tab >>A new generation density functional towards chemical accuracy
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculationcritically depends on the quality of the exchange-correlation functional.This thesis focuses on the development and validation of the so-called dou-bly hybrid density functionals (DHDFs). DHDFs present a new generation offunctionals, which not only have a non-local orbital-dependent component in theexchange part, but also incorporate the information of unoccupied orbitals in thecorrelation part. I will first give an overview of modern DFT in the introductorychapters, emphasizing the theoretical bases of a newly developed DHDF, XYG3.I will then present further examination of XYG3 and new development on top ofXYG3, leading to XYG3o and XYG3s. Attempts have also been made to extractband structure information of a periodic system from cluster model calculations.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2011. 56 p.
Series
Trita-BIO-Report, ISSN 1654-2312
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-33857 (URN)978-91-7501-022-9 (ISBN)
Public defence
2011-06-15, FB42, AlbaNova, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20110607Available from: 2011-06-07 Created: 2011-05-20 Last updated: 2011-06-07Bibliographically approved

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Luo, Yi

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