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  1. 1
    Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology
    von Petrova, Vlada V
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc Quantum Theory of Atoms In Molecules (QTAIM)...”

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  2. 2
    Response of the mechanical and chiral character of ethane to ultra-fast laser pulses
    von Mi, Xiao Peng
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc next generation quantum theory of atoms in molecules...”

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  3. 3
    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 quantum theory of atoms‐in‐molecules (QTAIM)...”

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  4. 4
    A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  5. 5
    Origin of structure and stability of MC18 (M = Cu, Ag, and Au) complexes with D9h point group
    von Pooja
    Veröffentlicht in: Journal of computational chemistry (2023)
    Schlagworte: “...misc quantum theory of atoms in molecules (QTAIM)...”

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  6. 6
    An atoms-in-molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers
    Schlagworte: “...misc quantum theory of atoms-in-molecules...”

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  7. 7
    The performance of exchange-correlation functionals in describing electron density parameters of saddle point structures along chemical reactions
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  8. 8
    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 quantum theory of atoms in molecules...”

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  9. 9
    A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
    Schlagworte: “...misc quantum theory of atoms in molecules (QTAIM)...”

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  10. 10
    Bonding and metastability for Group 12 dications
    Schlagworte: “...misc quantum theory of atoms in molecules (QTAIM)...”

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  11. 11
    Exploring Nature and Predicting Strength of Hydrogen Bonds A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory
    Schlagworte: “...misc quantum theory of atoms-in-molecules...”

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  12. 12
    Two faces of triel bonds in boron trihalide complexes
    Schlagworte: “...misc the quantum theory of ‘atoms in molecules’...”

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  13. 13
    An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States†
    von Gatti, Carlo
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc Bader's quantum theory of atoms in molecules (QTAIM)...”

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  14. 14
    Quantum crystallography A perspective
    von Massa, Lou
    Veröffentlicht in: Journal of computational chemistry (2018)
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  15. 15
    The general setting for the zero-flux condition The lagrangian and zero-flux conditions that give the heisenberg equation of motion
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  16. 16
    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 quantum theory of atoms in molecules...”

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  17. 17
    Relativistic (SR-ZORA) quantum theory of atoms in molecules properties
    Schlagworte: “...misc Quantum Theory of Atoms in Molecules...”

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  18. 18
    Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design
    von Varadwaj, Arpita
    Veröffentlicht in: Journal of computational chemistry (2017)
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  19. 19
    Rhorix An interface between quantum chemical topology and the 3D graphics program blender
    Schlagworte: “...misc quantum theory of atoms in molecules...”

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  20. 20
    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 quantum theory of atoms in molecules...”

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