16526845

Source:http://linkedlifedata.com/resource/pubmed/id/16526845

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Predicate	Object
rdf:type	pubmed:Citation
lifeskim:mentions	umls-concept:C0017110, umls-concept:C0026336, umls-concept:C0037633, umls-concept:C0178587, umls-concept:C0185125, umls-concept:C0205245, umls-concept:C0205390, umls-concept:C0449829, umls-concept:C0549255, umls-concept:C0871161, umls-concept:C0871935, umls-concept:C1382100, umls-concept:C1442792
pubmed:issue	9
pubmed:dateCreated	2006-3-10
pubmed:abstractText	In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.
pubmed:language	eng
pubmed:journal	http://linkedlifedata.com/resource/pubmed/journal/0375360
pubmed:status	PubMed-not-MEDLINE
pubmed:month	Mar
pubmed:issn	0021-9606
pubmed:author	pubmed-author:BaroneVincenzoV, pubmed-author:CammiRobertoR, pubmed-author:FrischMichael JMJ, pubmed-author:MennucciBenedettaB, pubmed-author:ScalmaniGiovanniG, pubmed-author:TomasiJacopoJ
pubmed:issnType	Print
pubmed:day	7
pubmed:volume	124
pubmed:owner	NLM
pubmed:authorsComplete	Y
pubmed:pagination	94107
pubmed:year	2006
pubmed:articleTitle	Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.
pubmed:affiliation	Gaussian, Inc., Wallingford, Connecticut 06492, USA. giovanni@gaussian.com
pubmed:publicationType	Journal Article