Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis von Roufieda Guerroudj, Ahlam, Ullah Mughal, Ehsan, Naeem, Nafeesa, Sadiq, Amina, Al-Fahemi, Jabir H., Asghar, Basim H., Boukabcha, Nourdine, Chouaih, Abdelkader, Ahmed, Saleh A.

Volltext

Investigation of photophysical and electronic properties of aurone derivatives: Insights from spectroscopic techniques and density functional theory calculations von Ullah Mughal, Ehsan, Roufieda Guerroudj, Ahlam, Bozkurt, Ebru, Naeem, Nafeesa, Sadiq, Amina, Al-Fahemi, Jabir H., Jassas, Rabab S., Hussein, Essam M., Boukabcha, Nourdine, Chouaih, Abdelkader, Ahmed, Saleh A.

Volltext

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 an... von Arumugam, Thangamani, Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Boukabcha, Nourdine, Chouaih, Abdelkader

Volltext

Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrob... von Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Benmohammed, Abdelmadjid, Dege, Necmi, Belkafouf, Nour El Houda, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader

Volltext

Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzyl... von Subramaniyan, Ramkumar, Ramarajan, Rajalakshmi, Ramalingam, Arulraj, Sambandam, Sivakumar, Petersamy, Amalraj, Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Chouaih, Abdelkader

Volltext

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-A... von Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Kumar, Anitha, Krishnamoorthy, Rajkumar, Boukabcha, Nourdine, Chouaih, Abdelkader, Elayaperumal, Manikandan

Volltext

Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazen... von Mansour, Azayez, Souheyla, Chetioui, Youcef, Megrouss, Nourdine, Boukabcha, Amel, Djedouani, Roufieda, Guerroudj Ahlam, Noureddine, Meddah Araibi, Abdelkader, Chouaih

Volltext

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... von Rahmani, Rachida, Djafri, Ahmed, Khaldi, Hafsa, Megrouss, Youcef, Guerroudj, Ahlam Roufieda, Dege, Necmi, Djafri, Ayada, Chouaih, Abdelkader

Volltext

Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies von Mostefai, Mohammed, Benmohammed, Abdelmadjid, Benhalima, Nadia, Dege, Necmi, Rahmani, Rachida, Kourat, Oumria, Guerroudj, Ahlam Roufieda, Chouaih, Abdelkader, Djafri, Ayada

Volltext

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 c... von Benmohammed, Abdelmadjid, Saidj, Merzouk, Djafri, Ahmed, Guerroudj, Ahlam Roufieda, Rabah, Amine Ould, Goudjil, Meriem, Boukabcha, Nourdine, Chouaih, Abdelkader, Djafri, Ayada

Volltext

Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophen... von Kheddam, Narimane, Djafri, Ahmed, Megrouss, Youcef, Rahmani, Rachida, Guerroudj, Ahlam Roufieda, Belhachemi, Soumia, Djafri, Ayada, Chouaih, Abdelkader

Volltext

Synthesis, crystal structure, DFT calculations, NBO, Fukui function, NCI-RDG, Hirshfeld surface analysis, NLO properties and molecular docking analysis on (E)-N'-(3-methoxybenzylid... von Chebli, Amar, Djafri, Ahmed, Boukabcha, Nourdine, Megrouss, Youcef, Drissi, Mokhtaria, Belhachemi, Mohammed Hadj Mortada, Yahiaoui, Salem, Guerroudj, Ahlam Roufieda, Chouaih, Abdelkader, Djafri, Ayada

Volltext