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101 ta ish

Ish: Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers

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

    Samuel Francis Boys, Fernando Bernardi

    Maqola197030 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

    MaqolaOchiq kirish200730 iqtibos
    ABI

  3. 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

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

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

  5. The Halogen Bond

    Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4

    Sharh maqola20169 iqtibos
    ABI

  6. The Nature of the Hydrogen Bond

    Gastone Gilli, P. Gilli

    Kitob20097 iqtibos
    ABI

  7. Hydrogen Bonding

    Steve Scheiner

    Kitob19977 iqtibos
    ABI

  8. 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

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

    Steve Scheiner, Sarah Hunter

    Maqola20226 iqtibos
    ABI

  10. Halogen bonding: the σ-hole

    Timothy Clark, Matthias Hennemann, Jane S. Murray +1

    Maqola20065 iqtibos
    ABI

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

    Upendra Adhikari, Steve Scheiner

    Maqola20125 iqtibos
    ABI

  12. The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

    Jindřich Fanfrlík, Adam Přáda, Z. Padělková +7

    Maqola20145 iqtibos
    ABI

  13. Sensitivity of noncovalent bonds to intermolecular separation: hydrogen, halogen, chalcogen, and pnicogen bonds

    Steve Scheiner

    Maqola20125 iqtibos
    ABI

  14. Pnicogen–π complexes: theoretical study and biological implications

    Antonio Bauzá, David Quiñonero, Pere M. Deyà +1

    Maqola20125 iqtibos
    ABI

  15. On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

    Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev +4

    Maqola20215 iqtibos
    ABI

  16. Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences

    Marcin Palusiak, Sławomir J. Grabowski

    Maqola20075 iqtibos
    ABI

  17. 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

  18. σ-Holes, π-holes and electrostatically-driven interactions

    Jane S. Murray, Pat Lane, Timothy Clark +2

    Maqola20114 iqtibos
    ABI

  19. Origins and properties of the tetrel bond

    Steve Scheiner

    Maqola20214 iqtibos
    ABI

  20. Ab Initio (GIAO) Calculations of Absolute Nuclear Shieldings for Representative Compounds Containing 1(2)H, 6(7)Li, 11B, 13C, 14(15)N, 17O, 19F, 29Si, 31P, 33S, and 35Cl Nuclei

    Ibón Alkorta, José Elguero

    Maqola19984 iqtibos
    ABI

  21. GIAO studies of magnetic shielding in FHF- and HF

    R. Ditchfield

    Maqola19764 iqtibos
    ABI

  22. Probing the structures, binding energies, and spin-spin coupling constants of halogen-bonded Azine:ClF complexes

    Janet E. Del Bene, Ibón Alkorta, José Elguero

    Maqola20204 iqtibos
    ABI

  23. Critical assessment of density functional methods for study of proton transfer processes. (FHF)−

    Zdzisław Latajka, Yves Bouteiller, Steve Scheiner

    Maqola19953 iqtibos
    ABI

  24. Performance assessment of density‐functional methods for study of charge‐transfer complexes

    Meng‐Sheng Liao, Yun Lü, Steve Scheiner

    Maqola20033 iqtibos
    ABI

  25. Topological reaction sites – very strong chalcogen bonds

    Esmail Alikhani, Franck Fuster, Bruno Madebène +1

    Maqola20133 iqtibos
    ABI