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83 ta ish

Ish: Types of noncovalent bonds within complexes of thiazole with CF<sub>4</sub> and SiF<sub>4</sub>

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

  3. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201057 iqtibos
    ABI

  4. 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

  5. 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

  6. 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

  7. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

    Florian Weigend, Reinhart Ahlrichs

    Maqola200515 iqtibos
    ABI

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

    A. Daniel Boese

    Maqola201513 iqtibos
    ABI

  9. Atoms in Molecules

    Richard F. W. Bader

    Kitob199011 iqtibos
    ABI

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

    Steve Scheiner, Jia Lu

    Maqola20188 iqtibos
    ABI

  11. The Halogen Bond

    Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4

    Sharh maqola20168 iqtibos
    ABI

  12. Hydrogen Bonding in Biological Structures

    George A. Jeffrey, Wolfram Saenger

    Kitob19917 iqtibos
    ABI

  13. The Nature of the Hydrogen Bond

    Gastone Gilli, P. Gilli

    Kitob20097 iqtibos
    ABI

  14. Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H<sub>2</sub>XP:NXH<sub>2</sub>(X ═ H, CH<sub>3</sub>, NH<sub>2</sub>, OH, F, Cl)

    Janet E. Del Bene, Ibón Alkorta, Goar Sánchez‐Sanz +1

    Maqola20116 iqtibos
    ABI

  15. Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia

    Steve Scheiner, Sarah Hunter

    Maqola20226 iqtibos
    ABI

  16. Halogen Bond and Its Counterparts: Bent’s Rule Explains the Formation of Nonbonding Interactions

    Sławomir J. Grabowski

    Maqola20116 iqtibos
    ABI

  17. 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

  18. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3

    Alan E. Reed, Frank Weinhold, Larry A. Curtiss +1

    Maqola19865 iqtibos
    ABI

  19. Effects of carbon chain substituents on the P⋯N noncovalent bond

    Upendra Adhikari, Steve Scheiner

    Maqola20125 iqtibos
    ABI

  20. The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

    Jindřich Fanfrlík, Adam Přáda, Z. Padělková +7

    Maqola20145 iqtibos
    ABI

  21. Sensitivity of noncovalent bonds to intermolecular separation: hydrogen, halogen, chalcogen, and pnicogen bonds

    Steve Scheiner

    Maqola20125 iqtibos
    ABI

  22. Pnicogen–π complexes: theoretical study and biological implications

    Antonio Bauzá, David Quiñonero, Pere M. Deyà +1

    Maqola20125 iqtibos
    ABI

  23. On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

    Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev +4

    Maqola20215 iqtibos
    ABI

  24. Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences

    Marcin Palusiak, Sławomir J. Grabowski

    Maqola20075 iqtibos
    ABI

  25. Definition of the tetrel bond

    Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques +1

    Maqola20235 iqtibos
    ABI