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Résultat(s) 1 - 8 résultats de 8 pour la requête '"conceptual DFT"', Temps de recherche: 3,55s Affiner les résultats
  1. 1
    Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General-Purpose Reactivity Indicator and the Radical Fukui Function
    Sujets: “...misc conceptual DFT...”

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  2. 2
    Expanding horizons in conceptual density functional theory Novel ensembles and descriptors to decipher reactivity patterns
    Sujets: “...misc conceptual DFT...”

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  3. 3
    Investigation of water substitution at RuII complexes by conceptual density function theory approach
    Sujets: “...misc conceptual DFT...”

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  4. 4
    Understanding the intermolecular Diels-Alder cycloaddition promotion Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints
    Sujets: “...misc conceptual DFT...”

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  5. 5
    The Reactivity of Ambident Nucleophiles Marcus Theory or Hard and Soft Acids and Bases Principle?
    Sujets: “...misc conceptual DFT...”

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  6. 6
    Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT
    Sujets: “...misc conceptual DFT...”

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  7. 7
    Chemical potential and reaction electronic flux in symmetry controlled reactions
    Sujets: “...misc conceptual DFT...”

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  8. 8
    Quantifying electro/nucleophilicity by partitioning the dual descriptor
    Sujets: “...misc conceptual DFT...”

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