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Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
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Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

Gökce, Halil ; Şen, Fatih ; Sert, Yusuf ; Abdel-Wahab, Bakr F. ; Kariuki, Benson M. ; El-Hiti, Gamal A.

Molecules (Basel, Switzerland), 2022-03, Vol.27 (7), p.2193 [Periódico revisado por pares]

Basel: MDPI AG

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2
Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach
Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach
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Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Ahmed, Adeeba ; Fatima, Aysha ; Shakya, Sonam ; Rahman, Qazi Inamur ; Ahmad, Musheer ; Javed, Saleem ; AlSalem, Huda Salem ; Ahmad, Aiman

Molecules (Basel, Switzerland), 2022-03, Vol.27 (5), p.1724 [Periódico revisado por pares]

Switzerland: MDPI AG

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3
DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule
DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule
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DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule

Mir, M. Amin

Arabian journal for science and engineering (2011), 2023-06, Vol.48 (6), p.7445-7462 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
Synthesis, crystal structure, Hirshfeld surface, biological evaluation, DFT and molecular docking studies of unsymmetrical 3-allyl-5-ethyl-1,4-dihydro-2,6-dimethyl-4-phenyl pyridine-3,5-dicarboxylate derivatives
Synthesis, crystal structure, Hirshfeld surface, biological evaluation, DFT and molecular docking studies of unsymmetrical 3-allyl-5-ethyl-1,4-dihydro-2,6-dimethyl-4-phenyl pyridine-3,5-dicarboxylate derivatives
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Synthesis, crystal structure, Hirshfeld surface, biological evaluation, DFT and molecular docking studies of unsymmetrical 3-allyl-5-ethyl-1,4-dihydro-2,6-dimethyl-4-phenyl pyridine-3,5-dicarboxylate derivatives

Arulvani, K. ; Venkateswaramoorthi, R. ; Gunavathi, S. ; Bharanidharan, S.

Molecular physics, 2023-03, Vol.121 (6) [Periódico revisado por pares]

Abingdon: Taylor & Francis

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5
Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative
Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative
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Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative

Fatima, Aysha ; Khanum, Ghazala ; Verma, Indresh ; Butcher, Ray J. ; Siddiqui, Nazia ; Srivastava, Sanjay Kumar ; Javed, Saleem

Polycyclic aromatic compounds, 2023-02, Vol.43 (2), p.1644-1675 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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6
Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile
Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile
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Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile

Eşme, Aslı

Spectroscopy letters, 2021-01, Vol.54 (1), p.51-64 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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7
Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide
Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide
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Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide

Esme, Asli

Spectroscopy letters, 2019-08, Vol.52 (7), p.398-412 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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