Asosiy kontentga oʻtish
AkademIndex

Xizmatlar

← Ishga qaytish

Ushbu ish iqtibos qilgan ishlar

86 ta ish

Ish: Constructing an Optimum Receptor Based on Trifurcated Chalcogen Bonding

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 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

    Maqola197030 iqtibos
    ABI

  3. 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

    MaqolaOchiq kirish200730 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. Atoms in Molecules

    Richard F. W. Bader

    Kitob199015 iqtibos
    ABI

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

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

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

    Rafał Podeszwa, Krzysztof Szalewicz

    MaqolaOchiq kirish201211 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

    MaqolaOchiq kirish200910 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. The Halogen Bond

    Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4

    Sharh maqola20169 iqtibos
    ABI

  13. Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms

    Steve Scheiner, Jia Lu

    Maqola20188 iqtibos
    ABI

  14. Hydrogen Bonding in Biological Structures

    George A. Jeffrey, Wolfram Saenger

    Kitob19917 iqtibos
    ABI

  15. The Nature of the Hydrogen Bond

    Gastone Gilli, P. Gilli

    Kitob20097 iqtibos
    ABI

  16. Hydrogen Bonding

    Steve Scheiner

    Kitob19977 iqtibos
    ABI

  17. 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

  18. 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

  19. Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors

    Wenbo Dong, Qingzhong Li, Steve Scheiner

    MaqolaOchiq kirish20185 iqtibos
    ABI

  20. CH⋯π and π⋯π interaction in benzene–acetylene clusters

    Moumita Majumder, Brijesh Kumar Mishra, N. Sathyamurthy

    Maqola20124 iqtibos
    ABI

  21. Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes

    Galina Orlova, Steve Scheiner

    Maqola19984 iqtibos
    ABI

  22. Sulfur–Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9

    Robert J. Fick, Grace Kroner, Binod Nepal +5

    Maqola20154 iqtibos
    ABI

  23. Chalcogen Bonds Involving Selenium in Protein Structures

    Oliviero Carugo, Giuseppe Resnati, Pierangelo Metrangolo

    Maqola20214 iqtibos
    ABI

  24. Participation of S and Se in hydrogen and chalcogen bonds

    Steve Scheiner

    Maqola20214 iqtibos
    ABI

  25. Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study

    Himansu S. Biswal, Akshay Kumar Sahu, Bartomeu Galmés +2

    Maqola20214 iqtibos
    ABI