未登录Molecular Structure, Theoretical and Experimental Vibrational Spectroscopy, NBO Investigation, RDG, IRI, AIM Analyses, and NLO Study of 1-[(E)-2-(5-chloro-2-hydroxyphenyl) Hydrazine-1-ylidene] Naphthalen-2(1H)-one1-[(E)-2-(5-氯-2-羟基苯基)肼基-1-亚甲基]萘并[2,1-b]异噁唑-2(1H)-酮的分子结构、理论及实验振动光谱学、NBO研究、RDG、IRI、AIM分析和NLO研究
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收藏Atom-in-Molecule Analysis, Density Function Theory Research, Spectroscopy, Charge Transfer, and (Static, Dynamic) Nonlinear Optical Effects of (Z)4,4′-Bis[-3-N-Ethyl-2-N'-(Phenylimino) Thiazolidin-4-One] Methane(Z)4,4′-双[-3-N-乙基-2-N'-(苯基氨基)噻唑烷-4-酮]甲烷的分子内原子分析、密度泛函理论研究、光谱学、电荷转移及(静态、动态)非线性光学效应Benyahlou, Zohra Douaa; Baara, Fayssal Triki; Yahiaoui, Salem; Saidj, Merzouk; Dermeche, Keltoum; Harir, Mohammed; Megrouss, Youcef; Djafri, Ahmed; Chouaih, Abdelkader; Bendif, Hamdi; Elfalleh, Walid; Taha, Tarek H.; Chaudhary, Anis Ahmad; Garzoli, Stefania 分享 收藏 DFT investigation of electronic structure, optical and photovoltaic properties of 1,2,3-triazole functionalized phthalocyanine derivatives密度泛函理论对1,2,3-三氮唑功能化酞菁衍生物的电子结构、光学及光伏性能的研究Ouis, Tayeb; Boubegra, Naima; Saidj, Merzouk; Belkafouf, Nour El Houda; Chouaih, Abdelkader; Saidi-Besbes, Salima; Khezami, Khaoula; Durmus, Mahmut 分享 收藏 分享 收藏 分享 收藏 Electronic Structure, Nonlinear Optical Response, and Non-Covalent Interactions in Bi-(2-Amino-5-Methylpyridinium) Hexachlorostannate: Experimental and DFT Investigation双-(2-氨基-5-甲基吡啶鎓)六氯锡酸盐的电子结构、非线性光学响应和非共价相互作用：实验与DFT研究Benyahlou, Zohra Douaa; Belhachemi, Mohammed Hadj Mortada; Oueslati, Abderrazek; Tamer, Omer; Yahiaoui, Salem; Azayez, Mansour; Megrouss, Youcef; Kaas, Sidahmed; Chouaih, Abdelkader; Atalay, Yusuf 分享 收藏 分享 收藏 分享 收藏 分享 收藏 DFT-based investigation of structural, optoelectronic and molecular docking analysis of thiosemicarbazone derivativesYahyaoui, Amina Lahouali Dit; Belhachemi, Mohammed Hadj Mortada; Rabah, Amine Ould; Hammou, Khayra; Bensassi, Latifa; Chouaih, Abdelkader; Saidj, Merzouk; Tamer, Omer; Avci, Davut; Atalay, Yusuf 分享 收藏 分享 收藏 分享 收藏 分享 收藏 Theoretical investigation, spectroscopic characterization, global chemical reactivity, nonlinear optical properties, and antioxidant activity of 2-(2,4-dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanoneDjabbour, Samia; Besseboua, Omar; Benmohammed, Abdelmadjid; Boukabcha, Nourdine; Goudjil, Meriem; Megrouss, Youcef; Islam, Mohamed Shahidul; Chouaih, Abdelkader 分享 收藏 分享 收藏 分享 收藏 Experimental and theoretical investigation of indole analogs as potential antibacterial agents: Design, synthesis, characterization, in-vitro bioevaluation, molecular docking and ADMET studiesKadiri, Mokhtaria; Benmohammed, Abdelmadjid; Cherif, Assia; Boudjenane, Fatima Zohra; Rekiba, Nawel; Khoumeri, Omar; Terme, Thierry; Vanelle, Patrice; Djafri, Ayada; Chouaih, Abdelkader 分享 收藏 分享 收藏 Investigation of a new benzo imidazothiazole derivative and their inhibition activity against myeloid leukemia 1 (Mcl-1): Synthesis , single-crystal X-ray structure, in silico study, and intermolecular interaction assessments using the DFT methodDrim, Khaled; Khaldi, Hafsa; Megrouss, Youcef; Azayez, Mansour; Boukabcha, Nourdine; Kaas, Sid Ahmed; Benaouda, Mohamed amin; Drissi, Mokhtaria; Chouaih, Abdelkader; Djafri, Ayada 分享 收藏 Design, synthesis, characterization, NCI-RDG, Hirshfield surface analysis, chemical reactivity and quantum chemical calculations of Z-3-N-ethyl-2-N-[(2-methoxyphenyl) imino] thiazolidin-4-oneBensassi, Latifa; Triki-Baara, Fayssal; Megrouss, Youcef; Drim, Khaled; Chouaih, Abdelkader; Saidj, Merzouk; Belkafouf, Nour El Houda; Benmohammed, Abdelmadjid; Djafri, Ayada; Hatzidimitriou, Antonis 分享 收藏 
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