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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Мақола2011110 иқтибос
    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

    Мақола200729 иқтибос
    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

    Мақола197025 иқтибос
    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

    Мақола201317 иқтибос
    ABI

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

    A. Daniel Boese

    Мақола201513 иқтибос
    ABI

  6. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

    Китоб200611 иқтибос
    ABI

  7. Atoms in Molecules

    Richard F. W. Bader

    Китоб199011 иқтибос
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    Мақола201211 иқтибос
    ABI

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

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Мақола201311 иқтибос
    ABI

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

    Laszlo Fusti Molnar, Xiao He, Bing Wang +1

    Мақола200910 иқтибос
    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

    Мақола201110 иқтибос
    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

    Мақола201710 иқтибос
    ABI

  13. 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

    Мақола20116 иқтибос
    ABI

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

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

    Мақола20116 иқтибос
    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

    Мақола20156 иқтибос
    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

    Мақола20206 иқтибос
    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

    Мақола19865 иқтибос
    ABI

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

    Galina Orlova, Steve Scheiner

    Мақола19984 иқтибос
    ABI

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

    Alan E. Reed, Frank Weinhold

    Мақола19833 иқтибос
    ABI

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

    Zdzisław Latajka, Yves Bouteiller, Steve Scheiner

    Мақола19953 иқтибос
    ABI

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

    Peter Schuster, Georg Zuńdel, C. Sándorfy

    Китоб19763 иқтибос
    ABI

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

    Sławomir M. Cybulski, Steve Scheiner

    Мақола19903 иқтибос
    ABI

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

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

    Мақола20143 иқтибос
    ABI

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

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

    Мақола20183 иқтибос
    ABI

  25. A−H…σ Hydrogen Bonds: Dihydrogen and Cycloalkanes as Proton Acceptors

    Sławomir J. Grabowski

    Мақола20193 иқтибос
    ABI