Zobrazeno 1 - 7
of 7
pro vyhledávání: '"William C, Mackrodt"'
Publikováno v:
Materials
Volume 16
Issue 5
Pages: 1979
Volume 16
Issue 5
Pages: 1979
This paper reports the energies and charge and spin distributions of the mono-substituted N defects, N0s, N+s, N−s and Ns-H in diamonds from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP function. These predict that (i) Ns0
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5393664a13bae40a4cb2e691288b980b
Publikováno v:
The Journal of chemical physics. 156(4)
This paper reports the energies and charge and spin distributions of both the vertically excited and fully relaxed GR1 states of the neutral singlet vacancy in diamond obtained from direct Δ-SCF calculations used previously to describe the low-lying
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68cdba4965a1f391099258cbd148cc40
https://pubmed.ncbi.nlm.nih.gov/35105098
https://pubmed.ncbi.nlm.nih.gov/35105098
Publikováno v:
The Journal of Chemical Physics. 157:084707
This paper reports the first variationally based predictions of the lowest excited state in diamond (Γ25′ → Γ15) in the unrelaxed (optical) and structurally relaxed (thermal) configurations, from direct Δ-self-consistent-field (SCF) calculatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab8e84177e26406c4c77c901cb2bd278
https://doi.org/10.1063/5.0097900
https://doi.org/10.1063/5.0097900
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 32(8)
This paper reports calculated energies and electronic structures of O(2p), O(2s) and Al(2p) excited states in bulk [Formula: see text]-Al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9deb7ba03f12c2d39f0b675b66f0dfe5
https://pubmed.ncbi.nlm.nih.gov/31593933
https://pubmed.ncbi.nlm.nih.gov/31593933
Autor:
Neil L. Allan, Andrew L. Rohl, David H. Gay, C. Richard A. Catlow, Roger J. Davey, William C. Mackrodt
Publikováno v:
Faraday Discussions. 95:273
Atomistic simulation techniques are used to model a range of sulfates. Two widely different sets of potentials have been developed. The first is based on shell model, electron-gas potentials; the second is a rigid ion model which treats inter- and in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d794b6c3ee94be9c73aba91a00fb63fc
https://doi.org/10.1039/fd9939500273
https://doi.org/10.1039/fd9939500273
Publikováno v:
Journal of Physics: Condensed Matter; 2/20/2020, Vol. 32 Issue 8, p1-1, 1p
Publikováno v:
Journal of Physics: Condensed Matter; 12/12/2018, Vol. 30 Issue 49, p1-1, 1p