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Ушбу иш иқтибос қилган ишлар

32 та иш

Иш: Competition Between Halogen Atom and Ring of Halobenzenes as Hydrogen Bond Electron Donor Sites

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

    Rafał Podeszwa, Krzysztof Szalewicz

    Мақола201211 иқтибос
    ABI

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

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Мақола201311 иқтибос
    ABI

  9. 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

  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

    Мақола201110 иқтибос
    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

    Мақола201710 иқтибос
    ABI

  12. 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

  13. 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

  14. 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

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

    Martin Čuma, Steve Scheiner, Tapas Kar

    Мақола19995 иқтибос
    ABI

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

    Apramita Chand, Dipak Kumar Sahoo, Abhijit Rana +2

    Мақола20205 иқтибос
    ABI

  17. On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15‐Lipoxygenase Inhibitors Based on Eugenol Derivatives

    Masoud Mirzaei, Mohsen Nikpour, Antonio Bauzá +1

    Мақола20153 иқтибос
    ABI

  18. Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases.

    Steve Scheiner, D. A. KLEIER, William N. Lipscomb

    Мақола19753 иқтибос
    ABI

  19. Symmetry-adapted perturbation theory of nonadditive three-body interactions in van der Waals molecules. I. General theory

    Robert Moszyński, Paul E. S. Wormer, Bogumił Jeziorski +1

    Мақола19953 иқтибос
    ABI

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

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

    Мақола20143 иқтибос
    ABI

  21. Сарлавҳасиз

    Бошқа3 иқтибос
    ABI

  22. CH–π hydrogen bonds in biological macromolecules

    Motohiro Nishio, Yōji Umezawa, Jacques Fantini +2

    Мақола20143 иқтибос
    ABI

  23. Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde

    Karl Luth, Steve Scheiner

    Мақола19942 иқтибос
    ABI

  24. Theoretical study of H2O–HF and H2O–HCl: Comparison with experiment

    M. M. Szczȩśniak, Steve Scheiner, Y. Bouteiller

    Мақола19842 иқтибос
    ABI

  25. Modeling the Histidine–Phenylalanine Interaction: The NH···π Hydrogen Bond of Imidazole·Benzene

    Maria A. Trachsel, Philipp Ottiger, Hans‐Martin Frey +4

    Мақола20152 иқтибос
    ABI