XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

Molecular crystals are important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals. The exchange-hole dipole moment (XDM) dispersion model has shown good performance in the calculation of relative and absolute l...

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Detalles Bibliográficos
Autores principales: Price, Alastair J. A., Otero-de-la-Roza, Alberto, Johnson, Erin R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9891363/
https://www.ncbi.nlm.nih.gov/pubmed/36756332
http://dx.doi.org/10.1039/d2sc05997e

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9891363/
https://www.ncbi.nlm.nih.gov/pubmed/36756332
http://dx.doi.org/10.1039/d2sc05997e

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