Showing 1 - 20 results of 48 for search '"Density functional theory"', query time: 0.12s Refine Results
  1. 1
    QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
    Subjects: “...Density functional theory (DFT)...”
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  2. 2
    DFT STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CARBENE AND GLYCINE
    Subjects: “...Density functional theory (DFT)...”
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  3. 3
    Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
    Subjects: “...density functional theory...”
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  4. 4
    First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
    Subjects: “...density functional theory...”
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  5. 5
    PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS
    Subjects: “...density functional theory...”
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  6. 6
    ANTI-OXIDANT AND ANTI-INFLAMMATORY POTENTIAL OF SECONDARY METABOLITES FROM Daphne mucronata ROYLE AND THEIR FIRST-PRINCIPLES INVESTIGATIONS
    Subjects: “...density functional theory...”
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  7. 7
    APPLICATION OF QUANTUM CHEMICAL, NOISE AND THE ELECTROCHEMICAL FREQUENCY MODULATION TO INVESTIGATE THE ADSORPTION AND CORROSION INHIBITION BEHAVIOR OF 2-AMINO-6-HYDROXYBENZOTHIAZOLE FOR STEEL API X80 IN ACIDIC SOLUTION
    by Danaee,I., Nikparsa,P.
    Published 2020
    Subjects: “...Density functional theory...”
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  8. 8
    Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
    Subjects: “...density functional theory...”
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  9. 9
    First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
    by Akram H. Taha
    Published 2021
    Subjects: “...Density functional theory...”
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  10. 10
    A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
    by Aytaç Erkişi, Gokhan Surucu
    Published 2021
    Subjects: “...density functional theory...”
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  11. 11
    The GW/BSE Method in Magnetic Fields
    Subjects: “...density functional theory...”
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  12. 12
    Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
    Subjects: “...density functional theory...”
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  13. 13
    A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
    by GÓMEZ-JERIA,JUAN S
    Published 2010
    Subjects: “...Density Functional Theory...”
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  14. 14
    THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
    by Paranthaman,Selvarengan
    Published 2018
    Subjects: “...density functional theory...”
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  15. 15
    A DFT study on the molecular properties of synthetic ester under the electric field
    Subjects: “...density functional theory...”
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  16. 16
    Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
    Subjects: “...density functional theory...”
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  17. 17
    Universal Structural Influence on the 2D Electron Gas at SrTiO3 Surfaces
    Subjects: “...density functional theory...”
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  18. 18
    Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
    Subjects: “...density functional theory...”
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  19. 19
    DFT study of the stabilization effect on anthocyanins via secondary interactions
    by Yi-Cong Lou, Pu Jing
    Published 2021
    Subjects: “...Conceptual density functional theory...”
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  20. 20
    Ultralow-intensity NIR light triggered on-demand drug release by employing highly emissive UCNP and photocleavable linker with low bond dissociation energy
    by Shi J, Zhao Z, Liu Z, Wu R, Wang Y
    Published 2019
    Subjects: “...density functional theory...”
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