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

NameAIP Conference Proceedings
PublisherAmerican Institute of Physics
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.",
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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

TY - CHAP

T1 - TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

AU - Cramariuc, O.

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AU - Hukka, T.

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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DO - 10.1063/1.3225414

M3 - Conference abstract in proceedings

SN - 978-0-7354-0685-8

VL - 2

T3 - AIP Conference Proceedings

SP - 716

BT - Computational Methods in Science and Engineering

A2 - Smos, Theodore E.

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PB - American Institute of Physics AIP

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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