TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

O. Cramariuc, J. Ojanen, Kirsi Tappura, T. Hukka, T. T. Rantala

    Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsScientific

    Abstract

    The authors consider two porphyrin-fullerene dyads with different conformational flexibility. Molecular dynamics has been used to find the 300 K conformations in typical solutions and vacuum. Furthermore, the zero-Kelvin electronic structure calculations have been validated as a good model.
    Original languageEnglish
    Title of host publicationComputational Methods in Science and Engineering
    Subtitle of host publicationAdvances in Computational Science
    EditorsTheodore E. Smos, George Maroulis
    PublisherAmerican Institute of Physics AIP
    Pages716
    Number of pages1
    Volume2
    ISBN (Print)978-0-7354-0685-8
    DOIs
    Publication statusPublished - 2009
    MoE publication typeNot Eligible
    EventInternational Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008 - Hersonissos, Greece
    Duration: 25 Sep 200830 Sep 2008

    Publication series

    SeriesAIP Conference Proceedings
    NumberCP1148
    Volume2

    Conference

    ConferenceInternational Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008
    Abbreviated titleICCMSE
    CountryGreece
    CityHersonissos
    Period25/09/0830/09/08

    Fingerprint

    Fullerenes
    Porphyrins
    Electronic structure
    Conformations
    Molecular dynamics
    Vacuum

    Cite this

    Cramariuc, O., Ojanen, J., Tappura, K., Hukka, T., & Rantala, T. T. (2009). TDDFT calculations on photoabsorption of porphyrin-fullerene dyads. In T. E. Smos, & G. Maroulis (Eds.), Computational Methods in Science and Engineering: Advances in Computational Science (Vol. 2, pp. 716). American Institute of Physics AIP. AIP Conference Proceedings, No. CP1148, Vol.. 2 https://doi.org/10.1063/1.3225414
    Cramariuc, O. ; Ojanen, J. ; Tappura, Kirsi ; Hukka, T. ; Rantala, T. T. / TDDFT calculations on photoabsorption of porphyrin-fullerene dyads. Computational Methods in Science and Engineering: Advances in Computational Science. editor / Theodore E. Smos ; George Maroulis. Vol. 2 American Institute of Physics AIP, 2009. pp. 716 (AIP Conference Proceedings; No. CP1148, Vol. 2).
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    abstract = "The authors consider two porphyrin-fullerene dyads with different conformational flexibility. Molecular dynamics has been used to find the 300 K conformations in typical solutions and vacuum. Furthermore, the zero-Kelvin electronic structure calculations have been validated as a good model.",
    author = "O. Cramariuc and J. Ojanen and Kirsi Tappura and T. Hukka and Rantala, {T. T.}",
    year = "2009",
    doi = "10.1063/1.3225414",
    language = "English",
    isbn = "978-0-7354-0685-8",
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    series = "AIP Conference Proceedings",
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    Cramariuc, O, Ojanen, J, Tappura, K, Hukka, T & Rantala, TT 2009, TDDFT calculations on photoabsorption of porphyrin-fullerene dyads. in TE Smos & G Maroulis (eds), Computational Methods in Science and Engineering: Advances in Computational Science. vol. 2, American Institute of Physics AIP, AIP Conference Proceedings, no. CP1148, vol. 2, pp. 716, International Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008, Hersonissos, Greece, 25/09/08. https://doi.org/10.1063/1.3225414

    TDDFT calculations on photoabsorption of porphyrin-fullerene dyads. / Cramariuc, O.; Ojanen, J.; Tappura, Kirsi; Hukka, T.; Rantala, T. T.

    Computational Methods in Science and Engineering: Advances in Computational Science. ed. / Theodore E. Smos; George Maroulis. Vol. 2 American Institute of Physics AIP, 2009. p. 716 (AIP Conference Proceedings; No. CP1148, Vol. 2).

    Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsScientific

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    T1 - TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

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    AU - Rantala, T. T.

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    AB - The authors consider two porphyrin-fullerene dyads with different conformational flexibility. Molecular dynamics has been used to find the 300 K conformations in typical solutions and vacuum. Furthermore, the zero-Kelvin electronic structure calculations have been validated as a good model.

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    M3 - Conference abstract in proceedings

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    Cramariuc O, Ojanen J, Tappura K, Hukka T, Rantala TT. TDDFT calculations on photoabsorption of porphyrin-fullerene dyads. In Smos TE, Maroulis G, editors, Computational Methods in Science and Engineering: Advances in Computational Science. Vol. 2. American Institute of Physics AIP. 2009. p. 716. (AIP Conference Proceedings; No. CP1148, Vol. 2). https://doi.org/10.1063/1.3225414