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32 works

Work: Crystal structure, supramolecular organization, experimental–DFT investigation and germination-promoting activity of 2-hydroxyethanaminium 2-hydroxy-5-nitrobenzoate

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

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

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

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

    Article2009108 citations
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  4. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    Article198899 citations
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  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

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

    Axel D. Becke

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  7. Hirshfeld surface analysis

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

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

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  9. <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

    Article201723 citations
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  10. The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –<i>Olex2</i>dissected

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

    Article201413 citations
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  11. Density-Functional Theory for Time-Dependent Systems

    Erich Runge, E. K. U. Gross

    Article198410 citations
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  12. Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

    Frank Weinhold

    Article201210 citations
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  13. Palladium-Catalyzed Aminosulfonylation of <i>ortho</i>-Iodoanilines with the Insertion of Sulfur Dioxide for the Synthesis of 3,4-Dihydro-benzothiadiazine 1,1-Dioxides

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  15. Physisorption Behaviors of Organochlorine Pesticides on the InP<sub>3</sub> Monolayer from Theoretical Insight

    Xin Qin, Hao Cui, Qiulan Zhou

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  16. Untitled

    Other6 citations
    ABI

  17. Structures of four organic acid-base adducts from 4-aminoantipyrine, 3,5-dinitrobenzoic acid, anthranilic acid, 5-nitrosalicylic acid, and 1, 5-naphthalenedisulfonic acid

    Bin Chen, Wen Ye, Zhihang Li +4

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  18. Hyperpolarizability, Hirshfeld, and density functional theory computations of a nonlinear optical picrate

    R. Agilandeswari, A. Aditya Prasad, S. Sivaraman +2

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  19. Untitled

    Other3 citations
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  20. Untitled

    Other3 citations
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  21. Untitled

    Other3 citations
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  22. Untitled

    Other2 citations
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  23. Untitled

    Other2 citations
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  24. Untitled

    Other1 citations
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  25. Untitled

    Other1 citations
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