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Treffer 1 - 12 von 12 für Suche '"crystal structure prediction"', Suchdauer: 3,59s Treffer weiter einschränken
  1. 1
    A Machine-Learning-Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory
    Schlagworte: “...misc crystal structure prediction...”

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  2. 2
    Crystal structures and P-T phase diagrams of SrC
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  3. 3
    Target-Driven Design of Deep-UV Nonlinear Optical Materials via Interpretable Machine Learning
    Schlagworte: “...misc crystal structure prediction...”

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  4. 4
    Di- and trioxides of triazolotetrazine Computational prediction of crystal structures and estimation of physicochemical characteristics
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  5. 5
    Progressive alignment of crystals reproducible and efficient assessment of crystal structure similarity
    von Nessler, Aaron J
    Veröffentlicht in: Journal of applied crystallography (2022)
    Schlagworte: “...misc crystal structure prediction...”

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  6. 6
    New strontium titanate polymorphs under high pressure
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  7. 7
    Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR
    von Mathew, Renny
    Veröffentlicht in: Magnetic resonance in chemistry : MRC (2020)
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  8. 8
    Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C-13 C dipolar couplings
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  9. 9
    Energy-Structure-Function Maps Cartography for Materials Discovery
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  10. 10
    A new method applicable to study solid compounds with multiple polyhedral structures
    von Chen, Zhenlian
    Veröffentlicht in: Journal of computational chemistry (2016)
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  11. 11
    Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

  12. 12
    Upack program package for crystal structure prediction Force fields and crystal structure generation for small carbohydrate molecules
    Schlagworte: “...misc crystal structure prediction...”

    Online-Aufsatz

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