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73 ta ish

Ish: 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

    Maqola200729 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

    Maqola197025 iqtibos
    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

    Maqola201317 iqtibos
    ABI

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

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

  5. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

    Kitob200611 iqtibos
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    Maqola201211 iqtibos
    ABI

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

    S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra

    Maqola201311 iqtibos
    ABI

  8. 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

  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

    Maqola201110 iqtibos
    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

    Maqola201710 iqtibos
    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

    Maqola20116 iqtibos
    ABI

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

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

    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. 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

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

    Michio Iwaoka, Shuji Tomoda

    Maqola19944 iqtibos
    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

    Maqola20194 iqtibos
    ABI

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

    Zdzisław Latajka, Yves Bouteiller, Steve Scheiner

    Maqola19953 iqtibos
    ABI

  19. Pnicogen and tetrel bonds—tetrahedral Lewis acid centres

    Sławomir J. Grabowski

    Maqola20193 iqtibos
    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

    Maqola19953 iqtibos
    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

    Maqola20193 iqtibos
    ABI

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

    Eric A. Hillenbrand, Steve Scheiner

    Maqola19842 iqtibos
    ABI

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

    Oliviero Carugo

    Maqola19992 iqtibos
    ABI

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

    Jan Florián, Jerzy Leszczyński

    Maqola19962 iqtibos
    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

    Maqola20172 iqtibos
    ABI