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Investigation on the impact of solvent on the photochemical properties of the photoactive anticancer drug Vemurafenib: A computational study
Published 2020“…Furthermore, the effect of intermolecular hydrogen bonding between Vemurafenib and its microenvironment was explicitly investigated employing the same level of TD-DFT calculations. …”
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Investigation on the impact of solvent on the photochemical properties of the photoactive anticancer drug Vemurafenib: A computational study
Published 2021“…Furthermore, the effect of intermolecular hydrogen bonding between Vemurafenib and its microenvironment was explicitly investigated employing the same level of TD-DFT calculations. …”
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Pipeline lateral gas flow modelling and impedance matching
Published 2016“…The transient response of the pipeline system with the optimum and arbitrarily selected impedance values are computed validating the optimisation analysis and theoretical predictions herein.…”
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Bifunctional TiO<sub>2 </sub>– cellulose based nanocomposites for synergistic adsorptive-photocatalytic removal of methyl orange: Response modelling and optimization
Published 2025“…<p dir="ltr">Removal of azo dyes from aquatic environments represents a global challenge. Herein, by utilizing the waste of mandarin peels as a cellulose source (MP500), a bifunctional adsorbent-photocatalyst, TiO<sub>2</sub>@MP500, has been prepared via a one-pot hydrothermal synthesis. …”
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Public Debt Management Strategies: South Korea vs. France
Published 2021“…The paper herein examines the public debt management strategies employed by different countries, specifically Korea and France. …”
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The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation
Published 2022“…Herein, ZrO<sub>x</sub> is introduced to AGNR by two pathways: doping (substitution of carbon atom(s)), and decoration (addition on top of surface). …”
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A comprehensive review on the recent advances in materials for thermal energy storage applications
Published 2023“…The three mechanisms of thermal energy storage are discussed herein: sensible heat storage (QS,stor), latent heat storage (QL,stor), and sorption heat storage (QSP,stor). …”
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Sesamol: A lignan in sesame seeds with potent anti-inflammatory and immunomodulatory properties
Published 2023“…In conclusion, we anticipate that sesamol may be employed in future therapeutic regimens to aid in more effective drug development to alleviate immune-related and inflammatory conditions.…”
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Reduced graphene aerogels as energy efficient selective oil sorbents
Published 2022“…Herein, we report super-hydrophobic 3D graphene aerogels as selective oil sorbent for oil–water separation. …”
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A comprehensive review of metal-based redox flow batteries: progress and perspectives
Published 2024“…Recently, several modifications have been employed in the development of RFBs to achieve efficient energy storage at an economically acceptable cost of the system. …”
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Review of techniques, challenges, and gaps in the subsurface gas release knowledge base
Published 2024“…The analysis highlights the broad spectrum of employed methods, including theoretical models based on fundamental principles, empirical formulations derived from experimental data, and sophisticated computational tools. …”
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Valorization of olive pruning lignocellulosic residues into carbon dots: A sustainable approach for discrimination of Iron species
Published 2025“…<p dir="ltr">Herein, <u>carbon dots</u> (CDs) obtained from biochar of olive tree pruning residues (BC-OTPR) were synthesized at varying <u>pyrolysis</u> temperatures (500, 600, and 700 °C). …”
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Synthesis and Evaluation of Copper-Supported Titanium Oxide Nanotubes as Electrocatalyst for the Electrochemical Reduction of Carbon Oxide to Organics
Published 2019“…The 10% Cu/TNT catalysts were employed in the gas diffusion layer (GDL) on the cathode side with Pt-Ru/C on the anode side. …”