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Cremer, Dieter, Filatov, Michael, Polo, Victor, Kraka, Elfi, Shaik, Sason (2002) Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory. International Journal of Molecular Sciences, 3. 604-638 doi:10.3390/i3060604

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Reference TypeJournal (article/letter/editorial)
TitleImplicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
JournalInternational Journal of Molecular Sciences
AuthorsCremer, DieterAuthor
Filatov, MichaelAuthor
Polo, VictorAuthor
Kraka, ElfiAuthor
Shaik, SasonAuthor
Year2002 (June 30)Volume3
PublisherMDPI AG
DOIdoi:10.3390/i3060604Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID10054586Long-form Identifiermindat:1:5:10054586:3
GUID0
Full ReferenceCremer, Dieter, Filatov, Michael, Polo, Victor, Kraka, Elfi, Shaik, Sason (2002) Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory. International Journal of Molecular Sciences, 3. 604-638 doi:10.3390/i3060604
Plain TextCremer, Dieter, Filatov, Michael, Polo, Victor, Kraka, Elfi, Shaik, Sason (2002) Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory. International Journal of Molecular Sciences, 3. 604-638 doi:10.3390/i3060604
In(n.d.) International Journal of Molecular Sciences Vol. 3. MDPI AG

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Gräfenstein, Jürgen, Kraka, Elfi, Filatov, Michael, Cremer, Dieter (2002) Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?. International Journal of Molecular Sciences, 3. 360-394 doi:10.3390/i3040360
POLO, VICTOR, KRAKA, ELFI, CREMER, DIETER (2002) Electron correlation and the self-interaction error of density functional theory. Molecular Physics, 100. 1771-1790 doi:10.1080/00268970110111788
HE, YUAN, GRÄFENSTEIN, JÜRGEN, KRAKA, ELFI, CREMER, DIETER (2000) What correlation effects are covered by density functional theory?. Molecular Physics, 98. 1639-1658 doi:10.1080/00268970009483369
Kraka, Elfi, Cremer, Dieter (2008) Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes. International Journal of Molecular Sciences, 9. 926-942 doi:10.3390/ijms9060926
Polo, Victor, Gräfenstein, Jürgen, Kraka, Elfi, Cremer, Dieter (2002) Influence of the self-interaction error on the structure of the DFT exchange hole. Chemical Physics Letters, 352. 469-478 doi:10.1016/s0009-2614(01)01478-6
Gräfenstein, Jürgen, Kraka, Elfi, Cremer, Dieter (1998) Density functional theory for open-shell singlet biradicals. Chemical Physics Letters, 288. 593-602 doi:10.1016/s0009-2614(98)00335-2
CREMER, DIETER (2001) Density functional theory: coverage of dynamic and non-dynamic electron correlation effects. Molecular Physics, 99. 1899-1940 doi:10.1080/00268970110083564
Joo, Hyun, Kraka, Elfi, Cremer, Dieter (2008) Environmental effects on molecular conformation: Bicalutamide analogs. Journal of Molecular Structure: THEOCHEM, 862. 66-73 doi:10.1016/j.theochem.2008.04.037
He, Jurgen Grafenstein, Elfi Kraka,, Yuan (2000) What correlation effects are covered by density functional theory?. Molecular Physics, 98. 1639-1658 doi:10.1080/002689700424440
Filatov, Michael, Shaik, Sason (1999) Tetramethyleneethane (TME) Diradical:  Experiment and Density Functional Theory Reach an Agreement. The Journal of Physical Chemistry A, 103 (44). 8885-8889 doi:10.1021/jp9920489
Gräfenstein, Jürgen, Kraka, Elfi, Cremer, Dieter (2004) The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits. The Journal of Chemical Physics, 120 (2). 524-539 doi:10.1063/1.1630017
 
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