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72 ta ish

Ish: Synthesis, crystal structures, DFT calculations, and hirshfeld surface analysis of tris(quinolin-8-olato-κ²N,O)cobalt(III) acetic acid monosolvate and Bis(μ-quinolin-8-olato-κ²N,O)diaquabis(nitrato-κ²O,O′)dinickel(II) complexes

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

    George M. Sheldrick

    Maqola2014119 iqtibos
    ABI

  2. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 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

    Maqola198884 iqtibos
    ABI

  4. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

  5. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200861 iqtibos
    ABI

  6. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

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

    Maqola200735 iqtibos
    ABI

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

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

    Maqola201930 iqtibos
    ABI

  8. Density-functional exchange-energy approximation with correct asymptotic behavior

    Axel D. Becke

    Maqola198825 iqtibos
    ABI

  9. Effect of the damping function in dispersion corrected density functional theory

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Maqola201125 iqtibos
    ABI

  10. CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

    Yang Liu, Xiaocong Yang, Jianhong Gan +3

    Maqola202217 iqtibos
    ABI

  11. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

    Florian Weigend, Reinhart Ahlrichs

    Maqola200515 iqtibos
    ABI

  12. The Protein Data Bank

    Helen M. Berman

    Maqola200015 iqtibos
    ABI

  13. Synthesis of the Three Mixed-ligand Metal Complexes and One Organic Salt of 3,5-Dinitrobenzoic Acid for Biopharmaceutical Optimization Through Monoethanolamine: Structures and DFT Studies of Complexes

    Avazbek B. Ibragimov, Jamshid Ashurov, Aziz B. Ibragimov +1

    MaqolaNonlinear Optical Materials ResearchJournal of Chemical Crystallography202013 iqtibos
    ABI

  14. Two new 8-hydroxyquinoline derivatives as an efficient corrosion inhibitors for mild steel in hydrochloric acid: Synthesis, electrochemical, surface morphological, UV–visible and theoretical studies

    Mohamed Rbaa, F. Benhiba, I.B. Obot +4

    Maqola201810 iqtibos
    ABI

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

    Peter Politzer, Jane S. Murray

    Maqola20028 iqtibos
    ABI

  16. Software update: The <scp>ORCA</scp> program system—Version 5.0

    Frank Neese

    Maqola20226 iqtibos
    ABI

  17. 8-Hydroxyquinolines in medicinal chemistry: A structural perspective

    Valentina Oliveri, Graziella Vecchio

    Sharh maqola20164 iqtibos
    ABI

  18. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

    Andreas Klamt, Gerrit Schüürmann

    Maqola19934 iqtibos
    ABI

  19. Metal organic framework based fluorescence sensor for detection of antibiotics

    Murugavelu Marimuthu, Selva Sharma Arumugam, Sabarinathan Devaraj +2

    Maqola20214 iqtibos
    ABI

  20. The Role of Frontier Orbitals in Chemical Reactions (Nobel Lecture)

    Kenichi Fukui

    Maqola19823 iqtibos
    ABI

  21. Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ<sup>2</sup> <i>O</i> <sup>1</sup>:<i>O</i> <sup>1′</sup>)bis[(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)copper(II)] dimethylformamide disolvate

    Mavlonbek Ziyaev, Jamshid Ashurov, Alisher G. Eshimbetov +1

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsActa Crystallographica Section E Crystallographic Communications20212 iqtibos
    ABI

  22. Preparation and Study of the Crystal Structure of a Complex Compound Based on Cobalt, 1,5-Disulfonaphthalene, and Ethylenediamine

    Zh. R. Suyunov, Kh. Kh. Turaev, Sh. A. Kasimov +2

    MaqolaCrystal structures of chemical compoundsCrystallography Reports20242 iqtibos
    ABI

  23. 8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-κ<sup>3</sup> <i>O</i>,<i>N</i>,<i>O</i>′)copper(II) dihydrate

    Yusufjon Nazarov, Khayit Khudainazarovich Turaev, Jabbor Ruziboevich Suyunov +4

    MaqolaCrystal structures of chemical compoundsActa Crystallographica Section E Crystallographic Communications20242 iqtibos
    ABI

  24. Absolute electronegativity and hardness correlated with molecular orbital theory

    Ralph G. Pearson

    Maqola19862 iqtibos
    ABI

  25. Synthesis, thermal behavior in oxidative and pyrolysis conditions, spectroscopic and DFT studies of some alkaline earth metals p-aminobenzoate complexes using TG-DTA, DSC, PXRD and EGA (TG-FTIR) techniques

    José Augusto Teixeira, Richard Perosa Fernandes, Guilherme Isquibola +4

    Maqola20222 iqtibos
    ABI