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Stefan Grimme

11 ta ish

University of Bonn

AkademScholarda batafsil koʻrsatkichlar

  1. 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

    Maqola201076 iqtibos
    ABI

  2. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

    Stefan Grimme

    Maqola200658 iqtibos
    ABI

  3. Effect of the damping function in dispersion corrected density functional theory

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Maqola201132 iqtibos
    ABI

  4. Accurate description of van der Waals complexes by density functional theory including empirical corrections

    Stefan Grimme

    Maqola200410 iqtibos
    ABI

  5. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

    Lars Goerigk, Stefan Grimme

    Maqola20118 iqtibos
    ABI

  6. Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

    Holger Kruse, Lars Goerigk, Stefan Grimme

    Maqola20128 iqtibos
    ABI

  7. Extension of the D3 dispersion coefficient model

    Eike Caldeweyher, Christoph Bannwarth, Stefan Grimme

    Maqola20177 iqtibos
    ABI

  8. DFT-D3 Study of Some Molecular Crystals

    Jonas Moellmann, Stefan Grimme

    Maqola20143 iqtibos
    ABI

  9. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

    Stefan Grimme, Marc Steinmetz

    Maqola20132 iqtibos
    ABI

  10. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

    Markus Bursch, Jan‐Michael Mewes, Andreas Hansen +1

    Maqola20222 iqtibos
    ABI

  11. A generally applicable atomic-charge dependent London dispersion correction

    Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen +4

    Maqola20192 iqtibos
    ABI