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 ...
Balanay, Mannix P.; Choi, Kyu Seok; Lee, Sang Hee; Kim, Dong Hee(Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2017-02-15)
Two spiro-like organic dyes linked at the thiophene bridge (KS-11 and KS-12) together with the original rod-shaped D-π-A configuration (C1) were designed, synthesized, and characterized based on their electronic structure, ...
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. ...
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 ...
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