Found: 13
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SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein.
- Published in:
- Molecules, 2024, v. 29, n. 5, p. 1144, doi. 10.3390/molecules29051144
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- Article
Unveiling the Potential of B 3 O 3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.
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- Molecules, 2023, v. 28, n. 24, p. 8092, doi. 10.3390/molecules28248092
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- Article
Supramolecular Assemblies of 3/4-Chlorobenzoic Acid and Amino-Chloropyridine Derivatives: Synthesis, X-ray Diffraction, DFT Calculations, and Biological Screening.
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- Crystals (2073-4352), 2023, v. 13, n. 12, p. 1663, doi. 10.3390/cryst13121663
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- Article
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes.
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- Molecules, 2023, v. 28, n. 17, p. 6283, doi. 10.3390/molecules28176283
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- Article
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05386-3
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- Article
Schiff Bases Derived from 2‐Amino‐6‐methylbenzothiazole, 2‐Amino‐5‐chloropyridine and 4‐Chlorobenzaldehyde: Structure, Computational Studies and Evaluation of Biological Activity.
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- ChemistrySelect, 2022, v. 7, n. 38, p. 1, doi. 10.1002/slct.202203386
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- Article
N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach.
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- Molecules, 2021, v. 26, n. 22, p. 6920, doi. 10.3390/molecules26226920
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- Article
Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-Catalyzed Suzuki Cross-Coupling Reaction and Its Electronic and Non-Linear Optical (NLO) Properties via DFT Studies.
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- Molecules, 2020, v. 25, n. 15, p. 3521, doi. 10.3390/molecules25153521
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- Article
Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 4, p. N.PAG, doi. 10.1002/qua.26106
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- Article
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy.
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- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3930-x
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- Article
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3843-0
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- Article
Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide.
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- ChemistrySelect, 2018, v. 3, n. 40, p. 11302, doi. 10.1002/slct.201801495
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- Article
Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide: A Comparative Experimental and Quantum Chemical Study.
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- Journal of the Chemical Society of Pakistan, 2017, v. 39, n. 5, p. 727
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- Article