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  1. 1
    Screening seven-electron boron-centered radicals for dinitrogen activation
    von Zeng, Jie
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc density functional calculations...”

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  2. 2
    Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites KScF
    von Pascale, F
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc density functional calculation...”

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  3. 3
    Augmented Electrochemical Oxygen Evolution by d-p Orbital Electron Coupling
    von Sun, Ning
    Veröffentlicht in: Advanced materials (Deerfield Beach, Fla.) (2024)
    Schlagworte: “...misc density functional calculation...”

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  4. 4
    Range-separated density functional theory using multiresolution analysis and quantum computing
    von Poirier, Nicolas
    Veröffentlicht in: Journal of computational chemistry (2024)
    Schlagworte: “...misc density functional calculation...”

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  5. 5
    Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand
    von Weiser, Jonas
    Veröffentlicht in: Journal of computational chemistry (2023)
    Schlagworte: “...misc density functional calculations...”

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  6. 6
    σ versus π-radical Tuning the electronic nature of neutral carbon (I) compounds with three non-bonding electrons
    Schlagworte: “...misc density functional calculations...”

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  7. 7
    Argentophillic interactions in argentum chalcogenides First principles calculations and topological analysis of electron density
    Schlagworte: “...misc density functional calculations...”

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  8. 8
    A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
    Schlagworte: “...misc density functional calculations...”

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  9. 9
    Single-Site and Cooperative Bond Activation Reactions with Ylide-Functionalized Tetrylenes A Computational Study
    Schlagworte: “...misc Density functional calculations...”

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  10. 10
    Chalcogen bonds Hierarchical ab initio benchmark and density functional theory performance study
    Schlagworte: “...misc density functional calculations...”

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  11. 11
    Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes A density functional theory study
    von Ma, Zhifeng
    Veröffentlicht in: Journal of computational chemistry (2021)
    Schlagworte: “...misc density functional calculations...”

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  12. 12
    Isomerism and Biradical Character of Tetrapnictide Dianions A Computational Study
    Schlagworte: “...misc Density functional calculations...”

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  13. 13
    Dehydration-Triggered Ionic Channel Engineering in Potassium Niobate for Li/K-Ion Storage
    Schlagworte: “...misc density functional calculations...”

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  14. 14
    Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides
    von Narsaria, Ayush K
    Veröffentlicht in: Journal of computational chemistry (2020)
    Schlagworte: “...misc density functional calculations...”

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  15. 15
    Favipiravir tautomerism a theoretical insight
    von Antonov, Liudmil
    Veröffentlicht in: Theoretical chemistry accounts (2020)
    Schlagworte: “...misc Density functional calculations...”

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  16. 16
    Truly Concomitant and Independently Expressed Short- and Long-Term Plasticity in a Bi2 O2 Se-Based Three-Terminal Memristor
    Schlagworte: “...misc hybrid density functional calculations...”

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  17. 17
    PyFrag 2019-Automating the exploration and analysis of reaction mechanisms
    von Sun, Xiaobo
    Veröffentlicht in: Journal of computational chemistry (2019)
    Schlagworte: “...misc density functional calculations...”

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  18. 18
    Parallels between Metal-Ligand Cooperativity and Frustrated Lewis Pairs
    Schlagworte: “...misc Density functional calculations...”

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  19. 19
    An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri
    Schlagworte: “...misc Density functional calculations...”

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  20. 20
    A Structural Model for the Iron-Nitrosyl Adduct of Gentisate Dioxygenase
    Schlagworte: “...misc Density Functional Calculations...”

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