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Refinado por: Base de dados/Biblioteca: Engineered Materials Abstracts remover assunto: Molecular Docking remover
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Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine
Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine
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Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine

Al-Zeidaneen, Firas Khalil ; Muthu, S. ; Anand, Prashant ; Abbas, Ghulam

Journal of coordination chemistry, 2024-02, Vol.77 (3-4), p.346-359 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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2
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
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Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

Alkhimova, Larisa E. ; Sharov, Artem V. ; Burkhanova, Tatyana M. ; Babashkina, Maria G. ; Safin, Damir A.

Polycyclic aromatic compounds, 2023-03, Vol.43 (3), p.2599-2617 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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3
Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione
Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione
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Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione

Fatima, Aysha ; Khanum, Ghazala ; Sharma, Arun ; Siddiqui, Nazia ; Butcher, R. J. ; Srivastava, Sanjay Kumar ; Javed, Saleem

Polycyclic aromatic compounds, 2023-11, Vol.43 (10), p.9210-9232 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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4
Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives
Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives
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Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives

Ait Elmachkouri, Younesse ; Sert, Yusuf ; Irrou, Ezaddine ; Anouar, El Hassane ; Ouachtak, Hassan ; Mague, Joel T. ; Sebbar, Nada Kheira ; Essassi, El Mokhtar ; Labd Taha, Mohamed

Polycyclic aromatic compounds, 2024-04, Vol.44 (4), p.2598-2619 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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5
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies
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Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies

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

Polycyclic aromatic compounds, 2023-07, Vol.43 (6), p.5116-5138 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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6
Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights
Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights
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Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights

Agarwal, Pratibha ; Kumar, Akhilesh ; Verma, Indresh ; Khanum, Ghazala ; Siddiqui, Nazia ; Choquesillo-Lazarte, Duane ; Mota, Antonio J. ; Javed, Saleem ; Arora, Himanshu

Polycyclic aromatic compounds, 2024-01, Vol.44 (1), p.313-332 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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7
Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine
Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine
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Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine

Fatima, Aysha ; Singh, Meenakshi ; Abualnaja, Khamael M. ; Althubeiti, Khaled ; Muthu, S. ; Siddiqui, Nazia ; Javed, Saleem

Polycyclic aromatic compounds, 2023-05, Vol.43 (5), p.3910-3940 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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8
1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
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1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

Babashkina, Maria G. ; Taskin-Tok, Tugba ; Burkhanova, Tatyana M. ; Safin, Damir A.

Polycyclic aromatic compounds, 2023-05, Vol.43 (5), p.4729-4749 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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9
First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study
First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study
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First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study

Alsafi, Mona A. ; Hughes, David L. ; Said, Musa A.

Acta crystallographica. Section C, Crystal structure communications, 2020-12, Vol.76 (12), p.1043-1050 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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10
Carbothioamide Based Pyrazoline Derivative: Synthesis, Single Crystal Structure, DFT/TD-DFT, Hirshfeld Surface Analysis and Biological Studies
Carbothioamide Based Pyrazoline Derivative: Synthesis, Single Crystal Structure, DFT/TD-DFT, Hirshfeld Surface Analysis and Biological Studies
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Carbothioamide Based Pyrazoline Derivative: Synthesis, Single Crystal Structure, DFT/TD-DFT, Hirshfeld Surface Analysis and Biological Studies

Rana, Manish ; Fatima, Aysha ; Siddiqui, Nazia ; Ahmedi, Saiema ; Dar, Sajad Hussain ; Manzoor, Nikhat ; Javed, Saleem ; Rahisuddin

Polycyclic aromatic compounds, 2023-08, Vol.43 (7), p.6181-6201 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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