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Ish: Amide-carbonyl acceptor preference in a 2-furoyl 5-hydroxypyrazoline-5-carboxylate: crystal structure and DFT study

  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. 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

  4. <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

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

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  6. The Cambridge Structural Database

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

    MaqolaOchiq kirish201688 iqtibos
    ABI

  7. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200879 iqtibos
    ABI

  8. Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds

    Frank H. Allen, Olga Kennard, David G. Watson +3

    Maqola198778 iqtibos
    ABI

  9. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

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

    Maqola200742 iqtibos
    ABI

  10. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

    Oleg Trott, Arthur J. Olson

    MaqolaOchiq kirish200939 iqtibos
    ABI

  11. <i>Mercury 4.0</i>: from visualization to analysis, design and prediction

    Clare F. Macrae, Ioana Şovago, Simon J. Cottrell +8

    MaqolaOchiq kirish201937 iqtibos
    ABI

  12. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Maqola200233 iqtibos
    ABI

  13. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

    R. Krishnan, J. Stephen Binkley, Rolf Seeger +1

    Maqola198032 iqtibos
    ABI

  14. Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination

    Lennard Krause, Regine Herbst‐Irmer, George M. Sheldrick +1

    Maqola201432 iqtibos
    ABI

  15. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

    Antoine Daina, Olivier Michielin, Vincent Zoete

    MaqolaOchiq kirish201731 iqtibos
    ABI

  16. <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

  17. Encoding and decoding hydrogen-bond patterns of organic compounds

    Margaret C. Etter

    Maqola199018 iqtibos
    ABI

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

    Joel Bernstein, R. Davis, Liat Shimoni +1

    Maqola199517 iqtibos
    ABI

  19. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

    Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack +1

    Maqola202117 iqtibos
    ABI

  20. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Maqola199912 iqtibos
    ABI

  21. 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

  22. The fundamental nature and role of the electrostatic potential in atoms and molecules

    Peter Politzer, Jane S. Murray

    Maqola200210 iqtibos
    ABI

  23. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

    Michael J. Frisch, John A. Pople, J. Stephen Binkley

    Maqola198410 iqtibos
    ABI

  24. Novel 2-benzoyl-3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazole: Synthesis, characterization and computational analysis

    К. Г. Авезов, Bako B. Umarov, Bakhtiyor Ganiev +4

    MaqolaSynthesis and Biological EvaluationJournal of Molecular Structure20259 iqtibos
    ABI

  25. Definition of the hydrogen bond (IUPAC Recommendations 2011)

    E. Arunan, Gautam R. Desiraju, Roger A. Klein +11

    Maqola20119 iqtibos
    ABI