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Ушбу иш иқтибос қилган ишлар

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Иш: Replacement of hydrogen by halogen bonds within nucleic acid base pairs

  1. 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

  2. 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

  3. 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

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

    A. Daniel Boese

    Мақола201513 иқтибос
    ABI

  5. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

    Китоб200611 иқтибос
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    Мақола201211 иқтибос
    ABI

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

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Мақола201311 иқтибос
    ABI

  8. 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

  9. 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

  10. 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

  11. 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

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

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

    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. 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

  16. A Model Study on the Effect of an Amino Group on the Antioxidant Activity of Glutathione Peroxidase

    Michio Iwaoka, Shuji Tomoda

    Мақола19944 иқтибос
    ABI

  17. Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T = Si, Ge, Sn) and Pyridine Derivatives

    Wiktor Zierkiewicz, Mariusz Michalczyk, Rafał Wysokiński +1

    Мақола20194 иқтибос
    ABI

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

    Zdzisław Latajka, Yves Bouteiller, Steve Scheiner

    Мақола19953 иқтибос
    ABI

  19. Pnicogen and tetrel bonds—tetrahedral Lewis acid centres

    Sławomir J. Grabowski

    Мақола20193 иқтибос
    ABI

  20. 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

  21. Water-Mediated Selenium Hydrogen-Bonding in Proteins: PDB Analysis and Gas-Phase Spectroscopy of Model Complexes

    Kamal K. Mishra, Santosh K. Singh, Satish Kumar +4

    Мақола20193 иқтибос
    ABI

  22. Effects of molecular charge and methyl substitution on proton transfer between oxygen atoms

    Eric A. Hillenbrand, Steve Scheiner

    Мақола19842 иқтибос
    ABI

  23. Stereochemistry of the Interaction between Methionine Sulfur and the Protein Core

    Oliviero Carugo

    Мақола19992 иқтибос
    ABI

  24. Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs:  An Energetic Perspective

    Jan Florián, Jerzy Leszczyński

    Мақола19962 иқтибос
    ABI

  25. Combination of Cα–H Hydrogen Bonds and van der Waals Packing Modulates the Stability of GxxxG-Mediated Dimers in Membranes

    Samantha M. Anderson, Benjamin K. Mueller, Evan J. Lange +1

    Мақола20172 иқтибос
    ABI