Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Poissier, A."'
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at the interf
Externí odkaz:
http://arxiv.org/abs/1403.6482
The effect of different surface defects on the atomic and electronic structures of cubic $\beta$-SiC(110) surface are studied by means of a first principles calculation based on Density Functional Theory using the SIESTA code. In the calculations, th
Externí odkaz:
http://arxiv.org/abs/1010.3593
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali and N. Lor
Externí odkaz:
http://arxiv.org/abs/cond-mat/0607234
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 3, p1-8, 8p, 2 Charts, 6 Graphs
Publikováno v:
The Journal of Physical Chemistry C. 116:14382-14389
Pure GaN is known to show a very high photocatalytic water oxidation activity in the UV range. Recently Shen et al. [J. Phys. Chem. C 2010, 114, 13695] have proposed a sequence of intermediate steps for the water oxidation process at the GaN(1010) Ga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5f5692d5f4d1df1b1a7d253574fe0aa
https://doi.org/10.1021/jp302793s
https://doi.org/10.1021/jp302793s
Publikováno v:
Physical chemistry chemical physics : PCCP. 13(8)
The hydrogen bond interaction between water molecules adsorbed on a Pd surface, a nucleator of two dimensional ordered water arrays at low temperatures, is studied using density functional theory calculations. The role of the exchange and correlation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e285ab7321fcb659bcf9ab2a4e0df7f9
https://pubmed.ncbi.nlm.nih.gov/21180721
https://pubmed.ncbi.nlm.nih.gov/21180721
Publikováno v:
Biblos-e Archivo. Repositorio Institucional de la UAM
instname
Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC. Repositorio Institucional del CSIC
4 páginas, 6 figuras, 1 tabla.-- PACS number(s): 71.20.Mq, 75.70.Rf, 81.05.U−
The effect of different surface defects on the atomic and electronic structures of cubic β-SiC(110) surface are studied by means of a first-principles calculation
The effect of different surface defects on the atomic and electronic structures of cubic β-SiC(110) surface are studied by means of a first-principles calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::784229dc1d14fbdf24bee7b51c0c37d9
http://arxiv.org/abs/1010.3593
http://arxiv.org/abs/1010.3593
Publikováno v:
The Journal of Chemical Physics. 142:034706
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using ab initio molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at the interface of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d553d14e05a8cfa8d285a0ca15e46604
https://doi.org/10.1063/1.4905493
https://doi.org/10.1063/1.4905493
Publikováno v:
Physical Review B. 74
The geometrical and electronic structure properties of $⟨100⟩$ and $⟨110⟩$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24c46b696a19384870c63af8288d894f
https://doi.org/10.1103/physrevb.74.165324
https://doi.org/10.1103/physrevb.74.165324
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