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32 ta ish

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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 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

    Maqola200729 iqtibos
    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

    Maqola197025 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

    Kitob200611 iqtibos
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    Maqola201211 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

    Maqola200910 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. 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

  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

    Maqola20156 iqtibos
    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

    Maqola20206 iqtibos
    ABI

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

    Martin Čuma, Steve Scheiner, Tapas Kar

    Maqola19995 iqtibos
    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

    Maqola20205 iqtibos
    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

    Maqola20153 iqtibos
    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

    Maqola19753 iqtibos
    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

    Maqola19953 iqtibos
    ABI

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

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

    Maqola20143 iqtibos
    ABI

  21. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  22. CH–π hydrogen bonds in biological macromolecules

    Motohiro Nishio, Yōji Umezawa, Jacques Fantini +2

    Maqola20143 iqtibos
    ABI

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

    Karl Luth, Steve Scheiner

    Maqola19942 iqtibos
    ABI

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

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

    Maqola19842 iqtibos
    ABI

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

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

    Maqola20152 iqtibos
    ABI