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Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2
Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2
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Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2

Manikumar, Athan ; Novina, J. Josephine ; Nagarajan, Loganathan

Journal of molecular structure, 2023-12, Vol.1293, p.136314, Article 136314 [Periódico revisado por pares]

Elsevier B.V

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2
Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
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Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Dege, Necmi ; Gökce, Halil ; Doğan, Onur Erman ; Alpaslan, Gökhan ; Ağar, Tuğgan ; Muthu, S. ; Sert, Yusuf

Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-04, Vol.638, p.128311, Article 128311 [Periódico revisado por pares]

Elsevier B.V

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3
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies
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5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Douche, Dhaybia ; Sert, Yusuf ; Brandán, Silvia A. ; Kawther, Ameed Ahmed ; Bilmez, Bayram ; Dege, Necmi ; Louzi, Ahmed El ; Bougrin, Khalid ; Karrouchi, Khalid ; Himmi, Banacer

Journal of molecular structure, 2021-05, Vol.1232, p.130005-130005, Article 130005 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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4
α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins
α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins
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α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Alkhimova, Larisa E. ; Babashkina, Maria G. ; Safin, Damir A.

Tetrahedron, 2021-09, Vol.97, p.132376-132376, Article 132376 [Periódico revisado por pares]

Elsevier Ltd

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5
In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking
In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking
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In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking

Abbas, Ghulam ; Franco, Francisco C. ; Janani, S. ; Mishma, J.N. Cheerlin ; Manikandan, A. ; Muthu, S. ; Anson, Christopher E.

Journal of molecular structure, 2024-02, Vol.1297, p.136933, Article 136933 [Periódico revisado por pares]

Elsevier B.V

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6
Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies
Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies
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Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies

Agarwal, Neha ; Verma, Indresh ; Siddiqui, Nazia ; Javed, Saleem

Journal of molecular structure, 2021-12, Vol.1245, p.131046, Article 131046 [Periódico revisado por pares]

Elsevier B.V

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7
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex
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Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex

Bandyopadhyay, Nirmalya ; Mandal, Naba Kr ; Haque, Lucy ; Das, Suman ; Chowdhury, Shubhamoy ; Naskar, Jnan Prakash

Journal of molecular structure, 2024-08, Vol.1310, Article 138358 [Periódico revisado por pares]

Elsevier B.V

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8
Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione
Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione
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Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione

Faihan, Ahmed S. ; AlShammari, Riyadh H. ; Ashfaq, Muhammad ; Muhammad, Shabbir ; Al-Jibori, Subhi A. ; Tahir, Muhammad Nawaz ; Hatshan, Mohammad R. ; Al-Janabi, Ahmed S. ; Al-Moayid, S.M.

Journal of molecular structure, 2023-08, Vol.1286, p.135633, Article 135633 [Periódico revisado por pares]

Elsevier B.V

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9
Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking
Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking
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Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking

Tahir, Muhammad Nawaz ; Rashid, Zahid ; Munawar, Khurram Shahzad ; Ashfaq, Muhammad ; Sultan, Akbar ; Islam, Mohammad Shahidul ; Lai, Chin Hung

Journal of molecular structure, 2024-07, Vol.1308, Article 137953 [Periódico revisado por pares]

Elsevier B.V

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10
Supramolecular complexes of Co(II), Zn(II) and Mn(II) based on a pyridazine dicarboxylic derivative: Synthesis, crystal structures and properties
Supramolecular complexes of Co(II), Zn(II) and Mn(II) based on a pyridazine dicarboxylic derivative: Synthesis, crystal structures and properties
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Supramolecular complexes of Co(II), Zn(II) and Mn(II) based on a pyridazine dicarboxylic derivative: Synthesis, crystal structures and properties

Huang, Pei-Pei ; Wu, Ting-Ting ; Tuo, Meng-Qi ; Ge, Jing ; Huang, Pei ; Wang, Wen-Quan ; Yang, Jun-Peng ; Pan, Hui-Bin ; Lu, Jiu-Fu

Journal of molecular structure, 2024-07, Vol.1307, Article 138061 [Periódico revisado por pares]

Elsevier B.V

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