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Showing 10 out of a total of 12 results for collection: Sciences et Technologies - العلوم و التكنولوجيا.
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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
)
On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations
Rahmani, Rachida
;
Boukabcha, Nourdine
;
Chouaih, Abdelkader
;
Hamzaoui, Fodil
;
Goumri-Said, Souraya
(
Elsevier
,
2018-02
)
Elastic, magnetic and electronic properties of ferrimagnetic double perovskite Sr2MnWO6 using GGA + U and mBJ-GGA
Djelti, Benbella
;
Bentata, Samir
;
Benstaali, Wissam
;
Abbad, Amel
;
Benosman, W.
;
Benmalem, Yasmine
;
Cherid, Samira
(
SPRINGER
,
2018-08-18
)
2-thioxo- 3N-(2-methoxyphenyl) −5 [4′-methyl -3′N -(2′-methoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Synthesis, characterization, X-ray single crystal structure investigation and quantum chemical calculations
Yahiaoui, Salem
;
Moliterni, Anna
;
Corriero, Nicola
;
Cuocci, Corrado
;
Toubal, Khaled
;
Chouaih, Abdelkader
;
Djafri, Ayada
;
Hamzaoui, Fodil
(
Journal of Molecular Structure
,
2019-02-05
)
Molecular structure, multipolar charge density study and nonlinear optical properties of 4-methyl-N-[(5-nitrothiophen-2-ylmethylidene)] aniline
Boukabcha, Nourdine
;
Feddag, Ahmed
;
Rahmani, Rachida
;
Chouaih, Abdelkader
;
Hamzaoui, Fodil
(
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS
,
2018-04-18
)
Hirshfeld surface analysis, topological features and nonlinear optical properties of phthalonitrile derivative: low temperature experimental charge density and quantum chemistry studies
Benaissi, Hafida
;
Drissi, Mokhtaria
;
Yahiaoui, Salem
;
Megrouss, Youcef
;
Chouaih, Abdelkader
;
Hamzaoui, Fodil
(
Journal of Optoelectronics and Biomedical Materials, 10(3), 73 – 82
,
2018-08-25
)
HIRSHFELD SURFACE ANALYSIS, TOPOLOGICAL FEATURES AND NONLINEAR OPTICAL PROPERTIES OF PHTHALONITRILE DERIVATIVE: LOW TEMPERATURE EXPERIMENTAL CHARGE DENSITY AND QUANTUM CHEMISTRY STUDIES
BENAISSI, Hafida
;
DRISSI, Mokhtaria
;
YAHIAOUI, Salem
;
MEGROUSS, Youcef
;
CHOUAIH, Abdelkader
;
HAMZAOUI, Fodil
(
Forum of chalcogeniders
,
2018-08-25
)
Synthesis, characterization, single crystal X-ray and DFT analysis of disubstituted phosphorodithioates
Kour, Mandeep
;
Kumar, Sandeep
;
Feddag, Ahmed
;
Andotra, Savit
;
Chouaih, Abdelkader
;
Gupta, Vivek K.
;
Kant, Rajni
;
Pandey, Sushil K.
(
Elsevier
,
2018-01-03
)
G4DARI: Geant4/GATE based Monte Carlo simulation interface for dosimetry calculation in radiotherapy.
Slimani F. AA, Hamdi M, Bentourkia M
(
Computerized Medical Imaging and Graphics
,
2018-04-28
)
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Chouaih, Abdelkader (7)
Hamzaoui, Fodil (6)
Rahmani, Rachida (3)
Yahiaoui, Salem (3)
Benhalima, Nadia (2)
Boukabcha, Nourdine (2)
Feddag, Ahmed (2)
Megrouss, Youcef (2)
Abbad, Amel (1)
Andotra, Savit (1)
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Sujet
Electron density, Dipole moment, Electrostatic potential, Hirshfeld Surface, Hyperpolarizabilty. (2)
Charge density, Electrostatic potential, ab initio, Nonlinear optical properties (1)
DFT; HOMO; LUMO; NBO; NLO; NPA (1)
Dithiophosphate Phosphorus Sulfur HOMO-LUMO (1)
Dosimetry; External radiotherapy; Geant4; Monte Carlo simulation; Particle interaction (1)
HRV, Respiration, Cardiorespiratory interaction, HRV spectral boundaries, Time-frequency coherence function, Instantaneous center frequency. (1)
NLO; CPP; HOMO-LUMO; Raman; FTIR; RMN (1)
Structure, Thiazole, DFT, MEP, NLO (1)
theoretical calculation, charge transfer, atomic charges, molecular electrostatic potential, HOMO-LUMO (1)
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Date Issued
2019 (1)
2018 (11)