Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis
Roufieda Guerroudj, Ahlam, Ullah Mughal, Ehsan, Naeem, Nafeesa, Sadiq, Amina, Al-Fahemi, Jabir H., Asghar, Basim H., Boukabcha, Nourdine, Chouaih, Abdelkader, Ahmed, Saleh A.
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2024)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2024)
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Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent
Arumugam, Thangamani, Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Boukabcha, Nourdine, Chouaih, Abdelkader
Published in Heliyon (01.11.2023)
Published in Heliyon (01.11.2023)
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Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study
Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Benmohammed, Abdelmadjid, Dege, Necmi, Belkafouf, Nour El Houda, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (15.09.2021)
Published in Journal of molecular structure (15.09.2021)
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Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine
Subramaniyan, Ramkumar, Ramarajan, Rajalakshmi, Ramalingam, Arulraj, Sambandam, Sivakumar, Petersamy, Amalraj, Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Chouaih, Abdelkader
Published in Journal of molecular structure (15.04.2023)
Published in Journal of molecular structure (15.04.2023)
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Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent
Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Kumar, Anitha, Krishnamoorthy, Rajkumar, Boukabcha, Nourdine, Chouaih, Abdelkader, Elayaperumal, Manikandan
Published in Journal of molecular structure (05.12.2022)
Published in Journal of molecular structure (05.12.2022)
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Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye
Mansour, Azayez, Souheyla, Chetioui, Youcef, Megrouss, Nourdine, Boukabcha, Amel, Djedouani, Roufieda, Guerroudj Ahlam, Noureddine, Meddah Araibi, Abdelkader, Chouaih
Published in Journal of molecular structure (05.08.2022)
Published in Journal of molecular structure (05.08.2022)
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Synthesis, structure, spectra, NLO behavior, and in-silico study on anti-tumor and anti-tuberculosis efficacy of (Z)-3-((Z)-3-phenylallylidene)benzo[4,5]imidazo[1,2-c]thiazole-1(3H)-thione
Rahmani, Rachida, Djafri, Ahmed, Khaldi, Hafsa, Megrouss, Youcef, Guerroudj, Ahlam Roufieda, Dege, Necmi, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (15.01.2025)
Published in Journal of molecular structure (15.01.2025)
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Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies
Mostefai, Mohammed, Benmohammed, Abdelmadjid, Benhalima, Nadia, Dege, Necmi, Rahmani, Rachida, Kourat, Oumria, Guerroudj, Ahlam Roufieda, Chouaih, Abdelkader, Djafri, Ayada
Published in Journal of molecular structure (05.01.2025)
Published in Journal of molecular structure (05.01.2025)
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Insight into (Z)-ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations
Benmohammed, Abdelmadjid, Saidj, Merzouk, Djafri, Ahmed, Guerroudj, Ahlam Roufieda, Rabah, Amine Ould, Goudjil, Meriem, Boukabcha, Nourdine, Chouaih, Abdelkader, Djafri, Ayada
Published in Journal of molecular structure (05.01.2024)
Published in Journal of molecular structure (05.01.2024)
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Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one
Kheddam, Narimane, Djafri, Ahmed, Megrouss, Youcef, Rahmani, Rachida, Guerroudj, Ahlam Roufieda, Belhachemi, Soumia, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (15.02.2024)
Published in Journal of molecular structure (15.02.2024)
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Synthesis, crystal structure, DFT calculations, NBO, Fukui function, NCI-RDG, Hirshfeld surface analysis, NLO properties and molecular docking analysis on (E)-N'-(3-methoxybenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
Chebli, Amar, Djafri, Ahmed, Boukabcha, Nourdine, Megrouss, Youcef, Drissi, Mokhtaria, Belhachemi, Mohammed Hadj Mortada, Yahiaoui, Salem, Guerroudj, Ahlam Roufieda, Chouaih, Abdelkader, Djafri, Ayada
Published in Journal of molecular structure (15.08.2024)
Published in Journal of molecular structure (15.08.2024)
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Journal Article