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Browsing School of Science and Technology (2015-2019) by Subject "Density functional theory"
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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 ...
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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. ...
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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 ...
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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 ...