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Иш: 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

    Мақола2011110 иқтибос
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    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

    Мақола201057 иқтибос
    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

    Мақола200729 иқтибос
    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

    Мақола197025 иқтибос
    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

    Мақола201317 иқтибос
    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

    Мақола200515 иқтибос
    ABI

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

    A. Daniel Boese

    Мақола201513 иқтибос
    ABI

  9. Atoms in Molecules

    Richard F. W. Bader

    Китоб199011 иқтибос
    ABI

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

    Steve Scheiner, Jia Lu

    Мақола20188 иқтибос
    ABI

  11. The Halogen Bond

    Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4

    Шарҳ мақола20168 иқтибос
    ABI

  12. Hydrogen Bonding in Biological Structures

    George A. Jeffrey, Wolfram Saenger

    Китоб19917 иқтибос
    ABI

  13. The Nature of the Hydrogen Bond

    Gastone Gilli, P. Gilli

    Китоб20097 иқтибос
    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

    Мақола20116 иқтибос
    ABI

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

    Steve Scheiner, Sarah Hunter

    Мақола20226 иқтибос
    ABI

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

    Sławomir J. Grabowski

    Мақола20116 иқтибос
    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

    Мақола20206 иқтибос
    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

    Мақола19865 иқтибос
    ABI

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

    Upendra Adhikari, Steve Scheiner

    Мақола20125 иқтибос
    ABI

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

    Jindřich Fanfrlík, Adam Přáda, Z. Padělková +7

    Мақола20145 иқтибос
    ABI

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

    Steve Scheiner

    Мақола20125 иқтибос
    ABI

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

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

    Мақола20125 иқтибос
    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

    Мақола20215 иқтибос
    ABI

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

    Marcin Palusiak, Sławomir J. Grabowski

    Мақола20075 иқтибос
    ABI

  25. Definition of the tetrel bond

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

    Мақола20235 иқтибос
    ABI