Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Ute Hantsch"'
Publikováno v:
Chemical Physics Letters. 378:343-348
Polymorphs of BeH2 isotypical to SiO2 framework structures have been investigated by density functional theory calculations using a plane wave basis set in conjunction with ultra-soft pseudo-potentials. All calculated structures turned out to be stab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a47a69aebac0c068cc795b783d5b032
https://doi.org/10.1016/s0009-2614(03)01333-2
https://doi.org/10.1016/s0009-2614(03)01333-2
Autor:
Francesco Mauri, Ute Hantsch, Chris J. Pickard, Victor Milman, M. C. Warren, Björn Winkler, Julian D. Gale
The structure and properties of two different modifications of moganite have been studied using density functional theory, and the results have been compared to quartz. It is shown that the enthalpy difference between quartz and moganite, whose struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61ea3f58f95d4afcb89935c860a0ad68
http://hdl.handle.net/11573/1337080
http://hdl.handle.net/11573/1337080
Autor:
Ute, Hantsch, BjÖrn, Winkler, Chris, Pickard, Julian D. J., Gale, Michele C., Warren, Victor, Milman, Francesco, Mauri
Publikováno v:
European Journal of Mineralogy
European Journal of Mineralogy, Copernicus, 2005, 17, pp.21-30
European Journal of Mineralogy, 2005, 17, pp.21-30
European Journal of Mineralogy, Copernicus, 2005, 17, pp.21-30
European Journal of Mineralogy, 2005, 17, pp.21-30
The structure and properties of two different modifications ofmoganite have been studied using density functional theory, and the results have been compared to quartz. It is shown that the enthalpy difference between quartz and moganite, whose struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::15b538e5788d1cbb1bdbc69ab62ef603
https://hal.archives-ouvertes.fr/hal-00021964
https://hal.archives-ouvertes.fr/hal-00021964
Publikováno v:
Physical Review B. 70
The structure and properties of ${\mathrm{Na}}_{3}\mathrm{O}(\mathrm{C}\mathrm{N})$ have been studied using parameter-free model calculations based on density functional theory. The results suggest that, unlike in pure alkalicyanides, the CN anions a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e62db2df50aaf3c680513b0f7f47c6f
https://doi.org/10.1103/physrevb.70.174108
https://doi.org/10.1103/physrevb.70.174108