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Article 2017

Autor: Aicha, Y.A. Bouzzine, S.M. Zair, T. Bouachrine, M. Hamidi, M. Salgado-Morán, G. Tagle, R.R. Mendoza-Huizar, L.H.

Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/5431

Repositorio Universidad Andrés Bello
DFT
Enlace permanente

Aicha, Y.A. ,  Bouzzine, S.M. ,  Zair, T. ,  Bouachrine, M. ,  Hamidi, M. ,  Salgado-Morán, G. ,  Tagle, R.R. ,  Mendoza-Huizar, L.H. ,  [Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study] ,  Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study
Article 2018

Autor: Lashgari, A. Ghamami, S. Govindarajan, M. Salgado-Morán, G. Romero, P.M. Candia, L.G.

A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic pr...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/8914

Repositorio Universidad Andrés Bello
DFT
HF
Enlace permanente

Lashgari, A. ,  Ghamami, S. ,  Govindarajan, M. ,  Salgado-Morán, G. ,  Romero, P.M. ,  Candia, L.G. ,  [A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)] ,  A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

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