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49 ta ish

Ish: Centrosymmetric O–H···O=C dimerisation of a 5-hydroxypyrazoline: crystal structure, Hirshfeld surface, DFT and thermal analysis

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

    George M. Sheldrick

    MaqolaOchiq kirish2014144 iqtibos
    ABI

  2. <i>OLEX2</i>: a complete structure solution, refinement and analysis program

    Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea +2

    Maqola2009114 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. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200879 iqtibos
    ABI

  7. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Maqola200233 iqtibos
    ABI

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

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

    Maqola198032 iqtibos
    ABI

  9. 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

  10. Structure validation in chemical crystallography

    Anthony L. Spek

    MaqolaOchiq kirish200930 iqtibos
    ABI

  11. <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

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

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

    Maqola198410 iqtibos
    ABI

  13. van der Waals Volumes and Radii

    A. Bondì

    Maqola19647 iqtibos
    ABI

  14. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

    Warren J. Hehre, R. Ditchfield, John A. Pople

    Maqola19727 iqtibos
    ABI

  15. Features of the 4-dimethylaminobenzoylhydrazone ethyl ester of 2.4-dioxopentanoic acid

    Bako B. Umarov, М. А. Турсунов, Jamshid Ashurov +5

    MaqolaOchiq kirishSynthesis and Characterization of Heterocyclic CompoundsBIO Web of Conferences20246 iqtibos
    ABI

  16. The influence of polarization functions on molecular orbital hydrogenation energies

    P. C. Hariharan, John A. Pople

    Maqola19736 iqtibos
    ABI

  17. Time-dependent interaction of benzohydrazide with trifluoroacetyl-2-furanoylmethane: Hydrazone versus pyrazoline formation

    Elizaveta V. Panova, М. А. Турсунов, Maftuna J. Ruzieva +2

    MaqolaSynthesis and Characterization of PyrrolesJournal of Molecular Structure20265 iqtibos
    ABI

  18. Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

    Maurizio Cossi, Nadia Rega, Giovanni Scalmani +1

    Maqola20034 iqtibos
    ABI

  19. Sarlavhasiz

    Boshqa4 iqtibos
    ABI

  20. Synthesis and structural elucidation of a trifluoromethylated cyclopentene hydrazone: a combined X-ray and computational study

    Elizaveta V. Panova, Bakhtiyor Sh. Ganiev, Kuvondik G Avezov +3

    MaqolaPhosphorus compounds and reactionsNew Journal of Chemistry20263 iqtibos
    ABI

  21. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

    Vincenzo Barone, Maurizio Cossi

    Maqola19983 iqtibos
    ABI

  22. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  24. Sarlavhasiz

    BoshqaOchiq kirish2 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa2 iqtibos
    ABI