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Browsing Chemistry by Subject "Density functional theory"

Now showing items 1-4 of 4

DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells

Balanay, Mannix P.; Kim, Dong Hee (2008)

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different b-substituents, in order to design an efficient sensitizer for ...
Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells

Balanay, Mannix P.; Kim, Dong Hee (Computational and Theoretical Chemistry, 2015-03-01)

Abstract We report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor–acceptor co-polymer system in bulk heterojunction solar cells. ...
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures

Yu, Li-Juan; Sarrami, Farzaneh; O’Reilly, Robert J.; Karton, Amir (Chemical Physics, 2015-09-08)

Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heterocyclic rings (to be known as the CRBH20 database). In these reactions, dioxazole and oxathiazole rings are fragmented to ...
Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells

Balanay, Mannix P.; Enopia, Camille Marie G.; Lee, Sang Hee; Kim, Dong Hee (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015-04-05)

Abstract The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark calculations ...