TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

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

doi:10.1063/1.3225414

TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

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

Tampere University of Technology (TUT)

Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Scientific

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 language	English
Title of host publication	Computational Methods in Science and Engineering
Subtitle of host publication	Advances in Computational Science
Editors	Theodore E. Smos, George Maroulis
Publisher	American Institute of Physics (AIP)
Pages	716
Number of pages	1
Volume	2
ISBN (Print)	978-0-7354-0685-8
DOIs	https://doi.org/10.1063/1.3225414
Publication status	Published - 2009
MoE publication type	Not Eligible
Event	International Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008 - Hersonissos, Greece Duration: 25 Sept 2008 → 30 Sept 2008

Publication series

Series	AIP Conference Proceedings
Number	CP1148
Volume	2

Conference

Conference	International Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008
Abbreviated title	ICCMSE
Country/Territory	Greece
City	Hersonissos
Period	25/09/08 → 30/09/08

Access to Document

10.1063/1.3225414

Cite this

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title = "TDDFT calculations on photoabsorption of porphyrin-fullerene dyads",

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",

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editor = "Smos, {Theodore E.} and George Maroulis",

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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 et al.
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 proceeding › Conference abstract in proceedings › Scientific

TY - CHAP

T1 - TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

AU - Cramariuc, O.

AU - Ojanen, J.

AU - Tappura, Kirsi

AU - Hukka, T.

AU - Rantala, T. T.

PY - 2009

Y1 - 2009

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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.

U2 - 10.1063/1.3225414

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.

A2 - Maroulis, George

PB - American Institute of Physics (AIP)

T2 - International Conference on Computational Methods in Sciences and Engineering, ICCMSE 2008

Y2 - 25 September 2008 through 30 September 2008

ER -

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). doi: 10.1063/1.3225414

TDDFT calculations on photoabsorption of porphyrin-fullerene dyads

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