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  1. 1
    A Library of Seed@High-Entropy-Alloy Core-shell Nanocrystals With Controlled Facets for Catalysis
    Schlagworte: “...misc density‐functional theory calculations...”

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  2. 2
    Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure-guided approaches
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

  3. 3
    Low-Cost Hydrogen Production from Alkaline/Seawater over a Single-Step Synthesis of Mo3 Se4 -NiSe Core-Shell Nanowire Arrays
    Schlagworte: “...misc density functional theory calculations...”

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  4. 4
    Visible-Near Infrared Independent Modulation of Hexagonal WO3 Induced by Ionic Insertion Sequence and Cavity Characteristics
    Schlagworte: “...misc theory calculations...”

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  5. 5
    Potential Water Collection From Air by Chloride Perovskites
    Schlagworte: “...misc density functional theory calculations...”

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  6. 6
    Reaction Mechanisms and Kinetics of Nanozymes Insights from Theory and Computation
    Schlagworte: “...misc density functional theory calculations...”

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  7. 7
    Constructing Ultra-Shallow Near-Edge States for Efficient and Stable Perovskite Solar Cells
    Schlagworte: “...misc density function theory calculations...”

    Online-Aufsatz

  8. 8
    Atomic-Scale Visualization of Multiferroicity in Monolayer NiI2
    Schlagworte: “...misc density‐functional theory calculations...”

    Online-Aufsatz

  9. 9
    Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
    Schlagworte: “...misc high-throughput density functional theory calculations...”

    Online-Aufsatz

  10. 10
    Multistage treatment of bamboo powder waste biomass Highly efficient and selective isolation of lignin components
    von Zhang, Man
    Veröffentlicht in: Waste management (New York, N.Y.) (2023)
    Schlagworte: “...misc Theory calculations...”

    Online-Aufsatz

  11. 11
    Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TME10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)
    von Liu, Dong
    Veröffentlicht in: Journal of computational chemistry (2022)
    Schlagworte: “...misc density functional theory calculations...”

    Online-Aufsatz

  12. 12
    Conductive CuCo-Based Bimetal Organic Framework for Efficient Hydrogen Evolution
    von Geng, Bo
    Veröffentlicht in: Advanced materials (Deerfield Beach, Fla.) (2021)
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

  13. 13
    CATKINAS A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening
    von Chen, Jianfu
    Veröffentlicht in: Journal of computational chemistry (2021)
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

  14. 14
    2D III-Nitride Materials Properties, Growth, and Applications
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

  15. 15
    Surface Nonlinear Optics on Centrosymmetric Dirac Nodal-Line Semimetal ZrSiS
    Schlagworte: “...misc density functional theory calculations...”

    Online-Aufsatz

  16. 16
    Aspartate An interesting model for analyzing dipole-ion and ion pair interactions through its oppositely charged amine and acid groups
    Schlagworte: “...misc density functional theory calculations...”

    Online-Aufsatz

  17. 17
    Solid-State Electrolyte Design for Lithium Dendrite Suppression
    von Ji, Xiao
    Veröffentlicht in: Advanced materials (Deerfield Beach, Fla.) (2020)
    Schlagworte: “...misc density functional theory calculations...”

    Online-Aufsatz

  18. 18
    Tracking Structural Self-Reconstruction and Identifying True Active Sites toward Cobalt Oxychloride Precatalyst of Oxygen Evolution Reaction
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

  19. 19
    Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π-Conjugated Covalent Organic Frameworks
    Schlagworte: “...misc density-functional theory calculations...”

    Online-Aufsatz

  20. 20
    Dynamic relaying properties of a β-turn peptide in long-range electron transfer
    von Song, Xiufang
    Veröffentlicht in: Journal of computational chemistry (2019)
    Schlagworte: “...misc density functional theory calculation...”

    Online-Aufsatz

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