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Conformational switching and electron transport in π-conjugated molecules from first principles: phenylene ethynylene oligomers and more

Petreska, Irina Conformational switching and electron transport in π-conjugated molecules from first principles: phenylene ethynylene oligomers and more. In: Seminar Zavoda za fizičku kemiju i Sekcije za teorijsku i računalnu kemiju HKD-a (21 March 2019 - 21 March 2019) Institut Ruđer Bošković, Zagreb, Hrvatska. (Unpublished)

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Abstract

•An overview of a broader research of single molecule switches was presented •The possibilities for prediction and rationalization of experimental results by using first principles simulations were emphasized • A possible approach, going beyond single-particle picture by parametrizing model Hamiltonians, was introduced

Item Type: Unpublished conference/workshop items or lecture materials
Uncontrolled Keywords: first principles simulations; single-particle picture; parametrizing model; Hamiltonians
Subjects: NATURAL SCIENCES
NATURAL SCIENCES > Chemistry
NATURAL SCIENCES > Chemistry > Physical Chemistry
Divisions: UNSPECIFIED
Depositing User: Kristina Ciglar
Date Deposited: 22 Mar 2019 09:15
Last Modified: 22 Mar 2019 09:15
URI: http://fulir.irb.hr/id/eprint/4468

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