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  1. 1
    Rationalizing the DCD Model in Transition Metal Carbonyls A Conceptual Density Functional Theory Analysis
    Schlagworte: “...misc conceptual density functional theory...”

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  2. 2
    β-D-Glucopyranose-silver+ (1:1) complex as a small gas molecule scavenger
    von Mondal, Sukanta
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc conceptual density functional theory...”

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  3. 3
    Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator
    von Barrera, Yoshio
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc conceptual density functional theory...”

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  4. 4
    Electrophilicity index revisited
    von Pal, Ranita
    Veröffentlicht in: Journal of computational chemistry (2023)
    Schlagworte: “...misc conceptual density functional theory...”

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  5. 5
    External fields in conceptual density functional theory
    von Geerlings, Paul
    Veröffentlicht in: Journal of computational chemistry (2023)
    Schlagworte: “...misc conceptual density functional theory...”

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  6. 6
    Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clusters
    Schlagworte: “...misc conceptual density functional theory...”

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  7. 7
    The density polarization reveals directions of electron displacements due to the substituent effect Analysis performed on a metal-organic Mo-Oxo catalyst
    Schlagworte: “...misc Conceptual Density-Functional Theory...”

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  8. 8
    Orbital energies and nuclear forces in DFT Interpretation and validation
    von Laplaza, Rubén
    Veröffentlicht in: Journal of computational chemistry (2021)
    Schlagworte: “...misc conceptual density functional theory...”

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  9. 9
    A reference-free stockholder partitioning method based on the force on electrons
    von Fias, Stijn
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc conceptual density functional theory...”

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  10. 10
    A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules
    Schlagworte: “...misc conceptual density functional theory...”

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