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Molecular Structure, Mulliken charges, HOMO-LUMO, Electrostatic Potential and Nonlinear Optical Properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule by HF and DFT methods
Benhalima, Nadia
;
Djedouani, Amel
;
Rahmani, Rachida
;
Chouaih, Abdelkader
;
Hamzaoui, Fodil
;
Elandaloussi, El Hadj
(
World Journal of Modelling and Simulation
,
2018-02-05
)
Quantum chemical investigation of spectroscopic, electronicand NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one
Benhalima, Nadia
;
Yahiaoui, Salem
;
Boubegra, Naima
;
Boulakoud, Manel
;
Megrouss, Youcef
;
Chouaih, Abdelkader
;
Hamzaoui, Fodil
(
International Journal of Advanced Chemistry
,
2018-06-06
)
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Benhalima, Nadia (2)
Chouaih, Abdelkader (2)
Hamzaoui, Fodil (2)
Boubegra, Naima (1)
Boulakoud, Manel (1)
Djedouani, Amel (1)
Elandaloussi, El Hadj (1)
Megrouss, Youcef (1)
Rahmani, Rachida (1)
Yahiaoui, Salem (1)
Sujet
DFT; HOMO; LUMO; NBO; NLO; NPA (1)
theoretical calculation, charge transfer, atomic charges, molecular electrostatic potential, HOMO-LUMO (1)
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Date Issued
2018 (2)