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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

    Maqola2014162 iqtibos
    ABI

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

    George M. Sheldrick

    Maqola2014119 iqtibos
    ABI

  3. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 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

    Maqola198884 iqtibos
    ABI

  5. The Cambridge Structural Database

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

    Maqola201682 iqtibos
    ABI

  6. <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

    Maqola202177 iqtibos
    ABI

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

    Axel D. Becke

    Maqola199374 iqtibos
    ABI

  8. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200861 iqtibos
    ABI

  9. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

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

    Maqola200735 iqtibos
    ABI

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

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

    Maqola201233 iqtibos
    ABI

  11. Structure validation in chemical crystallography

    Anthony L. Spek

    Maqola200925 iqtibos
    ABI

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

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

    Maqola200617 iqtibos
    ABI

  13. The Protein Data Bank

    Helen M. Berman

    Maqola200015 iqtibos
    ABI

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

    Joel Bernstein, R. Davis, Liat Shimoni +1

    Maqola199515 iqtibos
    ABI

  15. <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

    Maqola201714 iqtibos
    ABI

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

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

    Maqola200912 iqtibos
    ABI

  17. Revealing Noncovalent Interactions

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

    Maqola20109 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

    Maqola20148 iqtibos
    ABI

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

    Tian Lu, Feiwu Chen

    Maqola20127 iqtibos
    ABI

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

    A. D. McLean, G. S. Chandler

    Maqola19807 iqtibos
    ABI

  21. General definition of ring puckering coordinates

    Dieter Cremer, J. A. Pople

    Maqola19757 iqtibos
    ABI

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

    B. Miehlich, Andreas Savin, Hermann Stoll +1

    Maqola19897 iqtibos
    ABI

  23. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

    G. Madhavi Sastry, Matvey Adzhigirey, Tyler Day +2

    Maqola20135 iqtibos
    ABI

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

    Antoine Daina, Vincent Zoete

    Maqola20165 iqtibos
    ABI

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

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

    Maqola20045 iqtibos
    ABI