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Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil: Computational approach for the drug-carrier interactions using density functional theory.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1146562
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- Article
Enhancing Water Purification by Integrating Titanium Dioxide Nanotubes into Polyethersulfone Membranes for Improved Hydrophilicity and Anti-Fouling Performance.
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- Membranes, 2024, v. 14, n. 5, p. 116, doi. 10.3390/membranes14050116
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- Article
Enhanced Surface Properties of Hydroxyapatite by Grafting Tartaric Acid for Sustained Release of Moxifloxacin.
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- ChemistrySelect, 2019, v. 4, n. 14, p. 4105, doi. 10.1002/slct.201803398
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- Article
Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C<sub>18</sub>H<sub>24</sub>N<sub>2</sub>) (NO<sub>3</sub>)<sub>2</sub>] to explore its functional properties.
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- Zeitschrift für Naturforschung. Section C: A Journal of Biosciences, 2022, v. 77, n. 5/6, p. 241, doi. 10.1515/znc-2021-0248
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- Article
Investigating the potential of monocyclic B<sub>9</sub>N<sub>9</sub> and C<sub>18</sub> rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06049-1
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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
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05159-y
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- Article
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04860-8
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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
Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.
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- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2869-9
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- Article
Copper-doped AlN nano-cages: potential candidates for nonlinear optical materials.
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- Applied Physics A: Materials Science & Processing, 2018, v. 124, n. 1, p. 1, doi. 10.1007/s00339-017-1425-0
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- Article
SYNTHESIS, STRUCTURAL AND ANTIBACTERIAL STUDY OF NEW SILVER COMPLEX WITH 3-ACETYL-2H CHROMENE-2-ONE.
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- Bulletin of the Chemical Society of Ethiopia, 2016, v. 30, n. 3, p. 403, doi. 10.4314/bcse.v30i3.8
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- Article
Enzyme-assisted Extraction for Optimized Recovery of Phenolic Bioactives from Peganum hermala Leaves Using Response Surface Methodology.
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- Current Topics in Nutraceutical Research, 2019, v. 17, n. 4, p. 349
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- Article
Bioresorbable antibacterial PCL‐PLA‐nHA composite membranes for oral and maxillofacial defects.
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- Polymer Composites, 2019, v. 40, n. 4, p. 1564, doi. 10.1002/pc.24899
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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
A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules.
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- Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 5, p. 517, doi. 10.1142/S2737416521500307
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- Article
First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane.
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- Journal of the Iranian Chemical Society, 2015, v. 12, n. 7, p. 1199, doi. 10.1007/s13738-014-0582-8
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- Article
Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27362
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- Article
Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium‐doped silicon HoSi<sub>n</sub><sup>0</sup><sup>/−</sup> (n = 10–18) nanoclusters.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26776
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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
Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study.
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- Energy Technology, 2023, v. 11, n. 1, p. 1, doi. 10.1002/ente.202201164
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- Article
Easily Accessible Chiral Imidazolinium Salts Bearing Two Hydroxy-Containing Substituents as Shift Reagents and Carbene Precursors.
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- European Journal of Organic Chemistry, 2006, v. 2006, n. 22, p. 5103
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- Article
DFT Studies of Biphenyl Derivatives, Potential Application as Chiral Dopants for Liquid Crystals.
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- Journal of the Chemical Society of Pakistan, 2014, v. 36, n. 3, p. 498
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- Article
Microwave-assisted synthesis of carbon dots as reductant and stabilizer for silver nanoparticles with enhanced-peroxidase like activity for colorimetric determination of hydrogen peroxide and glucose.
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- Microchimica Acta, 2020, v. 187, n. 2, p. 1, doi. 10.1007/s00604-019-4098-x
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- Article
Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses.
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- Optical & Quantum Electronics, 2024, v. 56, n. 2, p. 1, doi. 10.1007/s11082-023-05818-1
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- Article
Synergistic effects of highly selective ionic liquid confined in nanocages: Exploiting the three component mixed matrix membranes for CO2 capture.
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- Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2020, v. 155, p. 123, doi. 10.1016/j.cherd.2020.01.006
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CO<sub>2</sub> separation by supported liquid membranes synthesized with natural deep eutectic solvents.
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- Environmental Science & Pollution Research, 2021, v. 28, n. 26, p. 33994, doi. 10.1007/s11356-020-10260-x
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- Article
Mixed matrix membranes incorporated with sonication-assisted ZIF-8 nanofillers for hazardous wastewater treatment.
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- Environmental Science & Pollution Research, 2019, v. 26, n. 35, p. 35913, doi. 10.1007/s11356-019-06698-3
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- Article
A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency.
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- JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, v. 75, n. 12, p. 5893, doi. 10.1007/s11837-023-06186-7
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- Article
RSM/ANN based optimized recovery of phenolics from mulberry leaves by enzyme-assisted extraction.
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- Czech Journal of Food Sciences, 2019, v. 37, n. 2, p. 99, doi. 10.17221/147/2018-CJFS
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Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl) methylene)malononitrile derivatives; a combined experimental and theoretical insight.
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- Chemistry Central Journal, 2016, v. 10, n. 1, p. 1, doi. 10.1186/s13065-016-0158-z
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- Article