Linked Life Data

19102678

Source:http://linkedlifedata.com/resource/pubmed/id/19102678

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
3
pubmed:dateCreated
2009-1-29
pubmed:abstractText
Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1520-510X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
2
pubmed:volume
48
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
784-5
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
pubmed:affiliation
Lehrstuhl für Theoretische Chemie, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't