نتائج البحث

Artistic anti-counterfeiting with a pH-responsive fluorescent ink using DFT and molecular electrostatic potential mapping insights.

• Authors : Tohamy HS; Cellulose and Paper Department, National Research Centre, 33 El Bohouth Str., P.O. 12622, Dokki, Giza, Egypt. .

• Source: Scientific reports [Sci Rep] 2025 Jun 02; Vol. 15 (1), pp. 19335. Date of Electronic Publication: 2025 Jun 02.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Phytochemical, biological, DFT, and molecular docking evaluation of Euphorbia paralias.

• Authors : Kamel AI; Chemistry Department, Faculty of Science, New Mansoura University, Mansoura, Egypt. .; Badawy SA

Subjects: Euphorbia*/Euphorbia*/Euphorbia*/chemistry ; Molecular Docking Simulation* ; Phytochemicals*/Phytochemicals*/Phytochemicals*/chemistry

• Source: Scientific reports [Sci Rep] 2025 May 23; Vol. 15 (1), pp. 17961. Date of Electronic Publication: 2025 May 23.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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DFT and dynamic simulations of OleuoPectin structures as a potential anticoagulant agent.

• Authors : Ghanem MTM; Chemistry of Medicinal Plant Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, Dokki, Giza, Egypt.; Hassanein HD

Subjects: Anticoagulants*/Anticoagulants*/Anticoagulants*/chemistry ; Anticoagulants*/Anticoagulants*/Anticoagulants*/pharmacology ; Iridoids*/Iridoids*/Iridoids*/chemistry

• Source: Scientific reports [Sci Rep] 2025 Jun 20; Vol. 15 (1), pp. 20180. Date of Electronic Publication: 2025 Jun 20.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Integrating microwave-assisted green synthesis, DFT simulations, and biological activity evaluation of copper-doped zinc oxide nanoparticles.

• Authors : M AM; Department of Physics and Research Centre, Women's Christian College, Nagercoil, Affiliated to Manonmaniam Sundaranar University, Tirunelveli, India. .; D U

Subjects: Zinc Oxide*/Zinc Oxide*/Zinc Oxide*/chemistry ; Zinc Oxide*/Zinc Oxide*/Zinc Oxide*/pharmacology ; Copper*/Copper*/Copper*/chemistry

• Source: Scientific reports [Sci Rep] 2025 Jun 02; Vol. 15 (1), pp. 19348. Date of Electronic Publication: 2025 Jun 02.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Direct synthesis, selective anion exchange, and DFT characterization of novel energetic heteroanionic dicationic ionic liquids.

• Authors : Momeni H; Department of Organic Chemistry, University of Guilan, University Campus 2, Rasht, Iran.; Rad-Moghadama K

• Source: Scientific reports [Sci Rep] 2025 May 26; Vol. 15 (1), pp. 18339. Date of Electronic Publication: 2025 May 26.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Mesomorphic and DFT study of new difluoro substituted Schiff base liquid crystals.

• Authors : Shirodkar MJ; Department of Chemistry, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, Karnataka, 576 104, India.; Bhat KS

• Source: Scientific reports [Sci Rep] 2025 May 03; Vol. 15 (1), pp. 15540. Date of Electronic Publication: 2025 May 03.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Enhanced urease inhibitory activity of quercetin via conjugation with silver nanoparticles: synthesis, characterization, and DFT study.

• Authors : Asadi S; Department of Medicinal Chemistry, School of Pharmacy, Zanjan University of Medical Sciences, Zanjan, Iran.; Zanjan Applied Pharmacology Research Center, Zanjan University of Medical Sciences, Zanjan, Iran.

Subjects: Quercetin*/Quercetin*/Quercetin*/chemistry ; Quercetin*/Quercetin*/Quercetin*/pharmacology ; Urease*/Urease*/Urease*/antagonists & inhibitors

• Source: Scientific reports [Sci Rep] 2025 Apr 07; Vol. 15 (1), pp. 11892. Date of Electronic Publication: 2025 Apr 07.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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A DFT insight into the potential of cycloparaphenylenes as efficient sensors for detecting Paracetamol.

• Authors : Mahdi WA; Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.; Alhowyan A

Subjects: Acetaminophen*/Acetaminophen*/Acetaminophen*/analysis ; Acetaminophen*/Acetaminophen*/Acetaminophen*/chemistry ; Water Pollutants, Chemical*/Water Pollutants, Chemical*/Water Pollutants, Chemical*/analysis

• Source: Scientific reports [Sci Rep] 2025 Mar 09; Vol. 15 (1), pp. 8150. Date of Electronic Publication: 2025 Mar 09.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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DFT insights into bandgap engineering of lead-free LiMCl 3 (M = Mg, Be) halide perovskites for optoelectronic device applications.

• Authors : Datta AK; Department of Electrical and Electronic Engineering, Mymensingh Engineering College, Mymensingh, 2200, Bangladesh.; Hossain MK

• Source: Scientific reports [Sci Rep] 2025 Feb 26; Vol. 15 (1), pp. 6944. Date of Electronic Publication: 2025 Feb 26.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe 2 MnAs 1-x Si x alloy using DFT and Monte Carlo simulation.

• Authors : Gharaibeh M; Department of Physics, Jordan University of Science and Technology, Irbid, 22110, Jordan.; Almahmoud A

• Source: Scientific reports [Sci Rep] 2025 Feb 12; Vol. 15 (1), pp. 5144. Date of Electronic Publication: 2025 Feb 12.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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