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32 works

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

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    Yan Zhao, Donald G. Truhlar

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  3. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

    Samuel Francis Boys, Fernando Bernardi

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

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  6. Hydrogen Bonding—New Insights

    Sławomir J. Grabowski

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

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

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

    Laszlo Fusti Molnar, Xiao He, Bing Wang +1

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  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

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  11. Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?

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  12. OH<b><i>·</i></b><b><i>·</i></b><b><i>·</i></b>X (X = O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene

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  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

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  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

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

    Martin Čuma, Steve Scheiner, Tapas Kar

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

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

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  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

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  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

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

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  21. Untitled

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  22. CH–π hydrogen bonds in biological macromolecules

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

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

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