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  1. 1
    Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction
    von Tognetti, Vincent
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc interacting quantum atoms (IQA)...”

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  2. 2
    FFLUX molecular simulations driven by atomic Gaussian process regression models
    von Manchev, Yulian T
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc Interacting Quantum Atoms (IQA)...”

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  3. 3
    The performance of exchange-correlation functionals in describing electron density parameters of saddle point structures along chemical reactions
    Schlagworte: “...misc interacting quantum atom...”

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  4. 4
    A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
    Schlagworte: “...misc interacting quantum atoms (IQA)...”

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  5. 5
    A real space picture of the role of steric effects in SN 2 reactions
    von Gallegos, Miguel
    Veröffentlicht in: Journal of computational chemistry (2022)
    Schlagworte: “...misc interacting quantum atoms...”

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  6. 6
    Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy
    Schlagworte: “...misc interacting quantum atoms...”

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  7. 7
    On the strength of hydrogen bonding within water clusters on the coordination limit
    Schlagworte: “...misc interacting quantum atoms...”

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  8. 8
    A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms
    von Myburgh, Dirkie
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc interacting quantum atoms...”

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  9. 9
    When hydroquinone meets methoxy radical Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms
    von Petković, Milena
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc interacting quantum atoms...”

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  10. 10
    An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I)
    von Alkorta, Ibon
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc interacting quantum atoms...”

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  11. 11
    Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method
    Schlagworte: “...misc interacting quantum atoms...”

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  12. 12
    Chemical bonding in excited states Energy transfer and charge redistribution from a real space perspective
    Schlagworte: “...misc interacting quantum atoms...”

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  13. 13
    Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
    von Davie, Stuart J
    Veröffentlicht in: Journal of computational chemistry (2016)
    Schlagworte: “...misc interacting quantum atoms...”

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  14. 14
    Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
    Schlagworte: “...misc Interacting Quantum Atoms...”

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