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100 ta ish

Ish: Halogen Bonding to the π‐Systems of Polycyclic Aromatics

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

    Yan Zhao, Donald G. Truhlar

    Maqola200729 iqtibos
    ABI

  3. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

    Samuel Francis Boys, Fernando Bernardi

    Maqola197025 iqtibos
    ABI

  4. Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

    Martin Walker, Andrew J. A. Harvey, Ananya Sen +1

    Maqola201317 iqtibos
    ABI

  5. Density Functional Theory and Hydrogen Bonds: Are We There Yet?

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

  6. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

    Kitob200611 iqtibos
    ABI

  7. Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

    Rafał Podeszwa, Krzysztof Szalewicz

    Maqola201211 iqtibos
    ABI

  8. Influence of the Substituents on the CH...π Interaction: Benzene–Methane Complex

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Maqola201311 iqtibos
    ABI

  9. Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

    Laszlo Fusti Molnar, Xiao He, Bing Wang +1

    Maqola200910 iqtibos
    ABI

  10. The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods

    Mark A. Vincent, Ian H. Hillier

    Maqola201110 iqtibos
    ABI

  11. Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?

    Berthelot Saïd Duvalier Ramlina Vamhindi, Amir Karton

    Maqola201710 iqtibos
    ABI

  12. Sarlavhasiz

    Boshqa8 iqtibos
    ABI

  13. Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms

    Steve Scheiner, Jia Lu

    Maqola20188 iqtibos
    ABI

  14. OH<b><i>·</i></b><b><i>·</i></b><b><i>·</i></b>X (X = O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene

    Himansu S. Biswal, Sanjay Wategaonkar

    Maqola20116 iqtibos
    ABI

  15. Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H<sub>2</sub>XP:NXH<sub>2</sub>(X ═ H, CH<sub>3</sub>, NH<sub>2</sub>, OH, F, Cl)

    Janet E. Del Bene, Ibón Alkorta, Goar Sánchez‐Sanz +1

    Maqola20116 iqtibos
    ABI

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

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

    Maqola20116 iqtibos
    ABI

  17. Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia

    Steve Scheiner, Sarah Hunter

    Maqola20226 iqtibos
    ABI

  18. Halogen Bond and Its Counterparts: Bent’s Rule Explains the Formation of Nonbonding Interactions

    Sławomir J. Grabowski

    Maqola20116 iqtibos
    ABI

  19. P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

    Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett +32

    Maqola20206 iqtibos
    ABI

  20. Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors

    Wenbo Dong, Qingzhong Li, Steve Scheiner

    Maqola20185 iqtibos
    ABI

  21. The Prodigious Hydrogen Bonds with Sulfur and Selenium in Molecular Assemblies, Structural Biology, and Functional Materials

    Apramita Chand, Dipak Kumar Sahoo, Abhijit Rana +2

    Maqola20205 iqtibos
    ABI

  22. Effects of carbon chain substituents on the P⋯N noncovalent bond

    Upendra Adhikari, Steve Scheiner

    Maqola20125 iqtibos
    ABI

  23. The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling

    Ana V. Cunha, Remco W. A. Havenith, Jari van Gog +3

    Maqola20235 iqtibos
    ABI

  24. Tetrel bond–σ-hole bond as a preliminary stage of the S<sub>N</sub>2 reaction

    Sławomir J. Grabowski

    Maqola20134 iqtibos
    ABI

  25. Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes

    Galina Orlova, Steve Scheiner

    Maqola19984 iqtibos
    ABI