DFT-D3 Study of Some Molecular Crystals

By J. Moellmann, Stefan Grimme. 2014

758 citations recorded by the source corpus.

Subfields: Atmospheric Science, Atomic and Molecular Physics, and Optics, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/51d5e52f517d1ec8648224403f244bbce21b5e2b

How researchers see this paper

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In Atmospheric Science

1. Alexandre Tkatchenko
2. Anthony Reilly
3. J. Hoja

In Atomic and Molecular Physics, and Optics

1. Anthony Reilly
2. J. Hoja
3. Alexandre Tkatchenko
4. O. A. von Lilienfeld
5. K. Müller
6. T. Bereau

In Inorganic Chemistry

1. Alexandre Tkatchenko
2. Anthony Reilly
3. J. Hoja

Citations in the corpus

• First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, methodology): “8 kJ/mol, respectively.(101) It can be seen that most vdW-inclusive DFT methods provide lattice energies for the benzene crystal that are in excellent agreement with the experimental value.”