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Academic Journal

Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory.

Subjects: THERMODYNAMICS; DENSITY functional theory; YTTERBIUM

  • Source: Advances in Condensed Matter Physics; 2/23/2024, Vol. 2024, p1-10, 10p

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Structural, Electronic, Dynamic, and Optical Properties of 2D Monolayer Tungsten Telluride (2H-WTe2) under Small Biaxial Strain Using Density Functional Theory (DFT and DFT + U).

Subjects: MONOMOLECULAR films; DENSITY functional theory; OPTICAL properties

  • Source: Advances in Condensed Matter Physics; 11/23/2023, p1-12, 12p

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Density Functional Theory Simulation of Optical and Photovoltaic Properties of DRTB-T Donor-Based Organic Solar Cells.

Subjects: DENSITY functional theory; PHOTOVOLTAIC power systems; SOLAR cells

  • Source: International Journal of Energy Research; 10/19/2023, p1-12, 12p

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Academic Journal

The Chalcogen (S, Se, and Te) Doping Effects on the Structural and Electronic Properties of Anatase (101) TiO2 Thin Surface Layers: DFT Study.

Subjects: *BAND gaps; *DENSITY functional theory; *ELECTRON traps

  • Source: International Journal of Photoenergy. 8/26/2024, Vol. 2024, p1-12. 12p.

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Density Functional Theory-Based Predictions and Experimental Evaluations of Ferrocene Derivatives Considered as Mediator for Anodic Catalysts of Glucose and Oxygen Enzymatic Biofuel Cells.

Subjects: FRONTIER orbitals; FERROCENE; FERROCENE derivatives

  • Source: International Journal of Energy Research; 8/29/2023, p1-10, 10p

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Ab Initio Calculations of Structural, Lattice Dynamical, and Thermodynamic Properties of Zinc‐Blende HgSe and CdSe.

Subjects: THERMODYNAMICS; HELMHOLTZ free energy; AB-initio calculations

  • Source: Advances in Condensed Matter Physics; 11/8/2024, Vol. 2024, p1-11, 11p

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Biological Activity of Late Transition Metal‐Based Compounds: From Computational and Theoretical Studies to Laboratory Exploration and Beyond.

Subjects: COMPUTER-assisted drug design; DRUG discovery; DRUG design

  • Source: Bioinorganic Chemistry & Applications; 10/25/2024, Vol. 2024, p1-30, 30p

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Enhancing Graphene Oxide Production and Its Efficacy in Adsorbing Crystal Violet: An In‐Depth Study of Thermodynamics, Kinetics, and DFT Analysis.

Subjects: GRAPHENE oxide; GRAPHITE oxide; RESPONSE surfaces (Statistics)

  • Source: International Journal of Chemical Engineering (1687806X); 9/26/2024, Vol. 2024, p1-25, 25p

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Academic Journal

Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT).

Subjects: DENSITY functional theory; INDOCYANINE green; FLUORESCENT dyes

  • Source: Journal of Chemistry; 11/17/2022, p1-8, 8p

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Interaction Study of Oxygen and Iron-Sulfur Clusters Based on the Density Functional Theory.

Subjects: *DENSITY functional theory; *EXOTHERMIC reactions; *SPONTANEOUS combustion

  • Source: International Journal of Chemical Engineering (1687806X). 9/24/2022, p1-9. 9p.

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  • 1-10 of  2,263 results for ""Density Functional Theory""