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  • 1-10 ل  5,350 نتائج ل ""DFT""

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Academic Journal

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

Subjects: Fluorescent ink; DFT; pH-sensitive ink

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-15 (2025)

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Academic Journal

Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes

Subjects: Thiosemicarbazone; Corrosion inhibitor; Cyclic voltammatery

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-20 (2025)

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Academic Journal

Synthesis, cytotoxic screening and molecular docking, DFT calculation of novel furan-heterocyclic derivatives as insecticidal agents

Subjects: Furan-2-carbaldehyde thiosemicarbazone; Insecticidal activity; DFT

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-18 (2025)

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Academic Journal

A DFT Investigation of Structural, Electronic, Optical, and Mechanical Properties of Lead‐Free Novel InGeX3 (X = Cl, Br, and I) Perovskites for Potential Applications in Multijunctional Solar Cells

Subjects: DFT; direct band gap; elastic reliability

  • Source: Energy Science & Engineering, Vol 13, Iss 6, Pp 2757-2771 (2025)

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Academic Journal

DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures

Subjects: Ag2O-BP/BSe; Heterostructure; Toxic gas

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-16 (2025)

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Academic Journal

Stabilization of Zn(IV) and N12 backbone in Zn(N12): A quantum-chemical study by DFT method

Subjects: zn(n12); molecular structure; dft method

  • Source: Учёные записки Казанского университета: Серия Естественные науки, Vol 167, Iss 1, Pp 24-36 (2025)

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Academic Journal

Computational study of carboplatin interaction with PEG-functionalized C60 fullerene as a drug carrier using DFT and molecular dynamics simulations

Subjects: Carboplatin; Fullerene; C60

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-17 (2025)

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Academic Journal

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

Subjects: Urease Inhibition; Helicobacter pylori; Quercetin-Loaded silver nanoparticles

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-12 (2025)

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Academic Journal

Enhanced electrochemical detection of dopamine and uric acid using Au@Ni-MOF and employing 2D structure DFT simulation

Subjects: Au@Ni-MOF (Ni(CH3CO2)2); Dopamine; Uric acid

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-17 (2025)

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Academic Journal

DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction

Subjects: DFT; Anastrozole; BN nanoparticles

  • Source: Scientific Reports, Vol 15, Iss 1, Pp 1-20 (2025)

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  • 1-10 ل  5,350 نتائج ل ""DFT""