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94 ta ish

Ish: Semicoordinate versus σ-Hole Bonding of Group 10 Metal Atoms in a Square Planar Motif

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. 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

  3. 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

  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

    Kitob200612 iqtibos
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    MaqolaOchiq kirish201211 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

    MaqolaOchiq kirish200910 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. Definition of the hydrogen bond (IUPAC Recommendations 2011)

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

    Maqola20119 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. Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C–H···π and N–H···π Interactions

    Guvanchmyrat Paytakov, T. C. Dinadayalane, Jerzy Leszczyński

    Maqola20156 iqtibos
    ABI

  17. Halogen bonding: the σ-hole

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

    Maqola20065 iqtibos
    ABI

  18. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3

    Alan E. Reed, Frank Weinhold, Larry A. Curtiss +1

    Maqola19865 iqtibos
    ABI

  19. Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde

    Martin Čuma, Steve Scheiner, Tapas Kar

    Maqola19995 iqtibos
    ABI

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

    Wenbo Dong, Qingzhong Li, Steve Scheiner

    MaqolaOchiq kirish20185 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. σ-Holes, π-holes and electrostatically-driven interactions

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

    Maqola20114 iqtibos
    ABI

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

    Sławomir J. Grabowski

    Maqola20134 iqtibos
    ABI

  24. CH⋯π and π⋯π interaction in benzene–acetylene clusters

    Moumita Majumder, Brijesh Kumar Mishra, N. Sathyamurthy

    Maqola20124 iqtibos
    ABI

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

    Galina Orlova, Steve Scheiner

    Maqola19984 iqtibos
    ABI