Zobrazeno 1 - 10
of 22
pro vyhledávání: '"R. M. Nieminen"'
Publikováno v:
Physical Review X, Vol 3, Iss 3, p 031002 (2013)
Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected phy
Externí odkaz:
https://doaj.org/article/6521781e8d4745cf9cc71b72b92eaae8
Publikováno v:
New Journal of Physics, Vol 14, Iss 11, p 113029 (2012)
We have studied the geometries, formation energies, migration barriers and diffusion of a copper interstitial with different charge states with and without an external electric field in the α -cristobalite crystalline form of SiO _2 using ab initio
Externí odkaz:
https://doaj.org/article/52006c8e858e4b1cb4bc5363506e4cfe
Autor:
J. Frantti, Y. Fujioka, J. Zhang, S. Wang, S. C. Vogel, R. M. Nieminen, A. M. Asiri, Y. Zhao, A. Y. Obaid, I. A. Mkhalid
The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate ceramic with composition Pb(Zr0.54Ti0.46)O3 at the Zr-rich side of the morphotropic phase boundary at which two phases co-exists. The pressure-induced changes in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a7fb4afe4181a764b19a6766b3e25b9
https://aaltodoc.aalto.fi/handle/123456789/16528
https://aaltodoc.aalto.fi/handle/123456789/16528
Publikováno v:
Journal of nanoscience and nanotechnology. 9(7)
In this paper we propose several new C20 polymer structures, whose properties were studied using density-functional theory based calculations. New structures predicted in this work are shown to be energetically more favourable and stable than previou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::91dda61986f3861a6d577ef010f423a0
https://pubmed.ncbi.nlm.nih.gov/19916457
https://pubmed.ncbi.nlm.nih.gov/19916457
Publikováno v:
The journal of physical chemistry. B. 109(10)
In this work, we use first principles simulations to provide features of the dynamic scanning force microscopy imaging of adsorbed organic layers on insulating surfaces. We consider monolayers of formic (HCOOH) and acetic (CH(3)COOH) acid and a mixed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e31dad9da2c4dd8dd33924af2d66b0b9
https://pubmed.ncbi.nlm.nih.gov/16851532
https://pubmed.ncbi.nlm.nih.gov/16851532
Publikováno v:
Physical review. E, Statistical, nonlinear, and soft matter physics. 64(2 Pt 1)
Density-functional theory (DFT) calculations utilizing the Becke 3LYP hybrid functional have been carried out for N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6ab957c6d0306ff3b546f72d5c15ba4c
https://pubmed.ncbi.nlm.nih.gov/11497618
https://pubmed.ncbi.nlm.nih.gov/11497618
Publikováno v:
Frontiers in Materials Modelling and Design ISBN: 9783642804809
We present results of first-principles total energy calculation of the binding energy of doubly-charged dimers of Cu and Ag and on the equilibrium structure of Si33. The doubly charged dimers were found be unstable in their ground state, whereas in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::120d9d551b3f806612c8716b87a0946c
https://doi.org/10.1007/978-3-642-80478-6_18
https://doi.org/10.1007/978-3-642-80478-6_18
Publikováno v:
Springer Proceedings in Physics ISBN: 9783642757556
Springer Proceedings in Physics
Springer Proceedings in Physics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baf9cd88f2fd446dea0af3949b58872d
https://doi.org/10.1007/978-3-642-75753-2_1
https://doi.org/10.1007/978-3-642-75753-2_1
Publikováno v:
Journal of Physical Chemistry B; Jun2009, Vol. 113 Issue 23, p7967-7972, 6p
Publikováno v:
Journal of Physical Chemistry B; May2007, Vol. 111 Issue 17, p4287-4290, 4p