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65 ta ish

Ish: Adjustment of the Proton‐Accepting Ability of Π‐Bonds and Lone Pairs

  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. Atoms in Molecules

    Richard F. W. Bader

    Kitob199015 iqtibos
    ABI

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

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

  7. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

    Kitob200612 iqtibos
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    MaqolaOchiq kirish201211 iqtibos
    ABI

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

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Maqola201311 iqtibos
    ABI

  10. 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

  11. 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

  12. 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

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

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

    Maqola20119 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. 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

  16. 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

  17. 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

  18. What Is the Covalency of Hydrogen Bonding?

    Sławomir J. Grabowski

    Sharh maqola20115 iqtibos
    ABI

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

    Galina Orlova, Steve Scheiner

    Maqola19984 iqtibos
    ABI

  20. Natural bond orbital analysis of near-Hartree–Fock water dimer

    Alan E. Reed, Frank Weinhold

    Maqola19833 iqtibos
    ABI

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

    Zdzisław Latajka, Yves Bouteiller, Steve Scheiner

    Maqola19953 iqtibos
    ABI

  22. The Hydrogen bond : recent developments in theory and experiments

    Peter Schuster, Georg Zuńdel, C. Sándorfy

    Kitob19763 iqtibos
    ABI

  23. Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3

    Sławomir M. Cybulski, Steve Scheiner

    Maqola19903 iqtibos
    ABI

  24. Surfing π Clouds for Noncovalent Interactions: Arenes versus Alkenes

    Abil E. Aliev, Josephine R. T. Arendorf, Ilias Pavlakos +4

    Maqola20143 iqtibos
    ABI

  25. Hydrogen-Bonding Acceptor Character of Be<sub>3</sub>, the Beryllium Three-Membered Ring

    Ibón Alkorta, Carlos Martín−Fernández, M. Merced Montero‐Campillo +1

    Maqola20183 iqtibos
    ABI