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68 ta ish

Ish: Tetrahydroisoquinoline derivative: Design, synthesis, characterization, crystal structure investigation, and computational studies approach

  1. Crystal structure refinement with<i>SHELXL</i>

    George M. Sheldrick

    MaqolaOchiq kirish2014189 iqtibos
    ABI

  2. <i>SHELXT</i>– Integrated space-group and crystal-structure determination

    George M. Sheldrick

    MaqolaOchiq kirish2014144 iqtibos
    ABI

  3. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  4. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    MaqolaOchiq kirish1988107 iqtibos
    ABI

  5. <i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

    Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon +4

    MaqolaOchiq kirish2021102 iqtibos
    ABI

  6. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  7. The Cambridge Structural Database

    Colin R. Groom, Ian Bruno, Matthew P. Lightfoot +1

    MaqolaOchiq kirish201688 iqtibos
    ABI

  8. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200879 iqtibos
    ABI

  9. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

    Joshua J. McKinnon, Dylan Jayatilaka, Mark A. Spackman

    Maqola200742 iqtibos
    ABI

  10. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

    Marcus D. Hanwell, Donald Curtis, David Lonie +3

    MaqolaOchiq kirish201237 iqtibos
    ABI

  11. Structure validation in chemical crystallography

    Anthony L. Spek

    MaqolaOchiq kirish200930 iqtibos
    ABI

  12. <i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

    Campbell F. R. Mackenzie, Peter R. Spackman, Dylan Jayatilaka +1

    MaqolaOchiq kirish201727 iqtibos
    ABI

  13. The Protein Data Bank

    Helen M. Berman

    MaqolaOchiq kirish200020 iqtibos
    ABI

  14. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

    Garrett M. Morris, Ruth Huey, William Lindstrom +4

    MaqolaOchiq kirish200918 iqtibos
    ABI

  15. <i>Mercury</i>: visualization and analysis of crystal structures

    Clare F. Macrae, Paul R. Edgington, Patrick McCabe +5

    Maqola200618 iqtibos
    ABI

  16. Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals

    Joel Bernstein, R. Davis, Liat Shimoni +1

    Maqola199517 iqtibos
    ABI

  17. Revealing Noncovalent Interactions

    Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3

    Maqola201012 iqtibos
    ABI

  18. The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

    Christian Jelsch, Krzysztof Ejsmont, Loïc Huder

    Maqola201411 iqtibos
    ABI

  19. Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

    B. Miehlich, Andreas Savin, Hermann Stoll +1

    Maqola198911 iqtibos
    ABI

  20. A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

    Antoine Daina, Vincent Zoete

    MaqolaOchiq kirish20168 iqtibos
    ABI

  21. Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

    Tian Lu, Feiwu Chen

    Maqola20128 iqtibos
    ABI

  22. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

    A. D. McLean, G. S. Chandler

    Maqola19808 iqtibos
    ABI

  23. General definition of ring puckering coordinates

    Dieter Cremer, J. A. Pople

    Maqola19758 iqtibos
    ABI

  24. Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

    Joshua J. McKinnon, Mark A. Spackman, Anthony S. Mitchell

    Maqola20046 iqtibos
    ABI

  25. Visualisation and characterisation of voids in crystalline materials

    Michael J. Turner, Joshua J. McKinnon, Dylan Jayatilaka +1

    Maqola20106 iqtibos
    ABI