XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracyElectronic supplementary information (ESI) available: Tables of computed lattice energies and example FHI-aims control.in files. See DOI: https://doi.org/10.1039/d2sc05997e
In: Chemical science, Jg. 14 (2023), Heft 5, S. 1252-1262
Online
serialPeriodical
Zugriff:
Titel: |
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracyElectronic supplementary information (ESI) available: Tables of computed lattice energies and example FHI-aims control.in files. See DOI: https://doi.org/10.1039/d2sc05997e
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Autor/in / Beteiligte Person: | Price, Alastair J. A. ; Otero-de-la-Roza, Alberto ; Johnson, Erin R. |
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Zeitschrift: | Chemical science, Jg. 14 (2023), Heft 5, S. 1252-1262 |
Veröffentlichung: | 2023 |
Medientyp: | serialPeriodical |
ISSN: | 2041-6520 (print) |
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