Zobrazeno 1 - 10
of 51
pro vyhledávání: '"Bruno Hansen"'
Publikováno v:
Transportes, Vol 20, Iss 2 (2012)
Esse artigo apresenta aspectos e impactos advindos das operações ferroviárias, propondo custos externos associados. Com base no conceito do Triple Bottom Line, trata-se a importância da sustentabilidade logística como premissa estratégica nas o
Externí odkaz:
https://doaj.org/article/ff0e2064a7ba42ca8386e4488ca68442
Autor:
Jens K. Nørskov, J. Rempel, Jeffrey Greeley, Manos Mavrikakis, O. H. Nielsen, Lars Bruno Hansen
Publikováno v:
The Journal of Physical Chemistry C. 113:20623-20631
The dissociation paths and thermochemistry of nitric oxide (NO) on flat, close-packed Rh(111) and on stepped Rh(211) surfaces have been investigated. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f32b9cbc9737723c1b8b2dc760798053
https://doi.org/10.1021/jp904108c
https://doi.org/10.1021/jp904108c
Publikováno v:
Mavrikakis, M, Rempel, J, Greeley, J P, Hansen, L B & Nørskov, J K 2002, ' Atomic and molecular adsorption on Rh(111) ', Journal of Chemical Physics, vol. 117, no. 14, pp. 6737-6744 . https://doi.org/10.1063/1.1507104
A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ce6f2a012f1459a175c53a769166f35
https://doi.org/10.1063/1.1507104
https://doi.org/10.1063/1.1507104
Publikováno v:
Communications in Computer and Information Science ISBN: 9783319102108
FirstAED is a supplement to the existing emergency response systems. The aim is to shorten the first responder response times at emergency calls to below 5 minutes. FirstAED defines a way to dispatch the nearby three first responders and organize the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8357169436b3698ac7b922c613ee1fa9
https://doi.org/10.1007/978-3-319-10211-5_4
https://doi.org/10.1007/978-3-319-10211-5_4
Publikováno v:
Applied Numerical Mathematics. 37:189-199
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue problems. The iter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b2c9b8dc905da4a9bac6cd74db3ed8a
https://doi.org/10.1016/s0168-9274(00)00038-6
https://doi.org/10.1016/s0168-9274(00)00038-6
Publikováno v:
Physical Review B. 60:6146-6154
Gradient-corrected density-functional theory (DFT-GGA) periodic slab calculations have been used to analyze the binding of atomic hydrogen on monometallic Pd(111), Re(0001), and bimetallic ${\mathrm{Pd}}_{\mathrm{ML}}/\mathrm{R}\mathrm{e}(0001)$ [pse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b794e8bb5da482604b3b0f4c443bd5d
https://doi.org/10.1103/physrevb.60.6146
https://doi.org/10.1103/physrevb.60.6146
Publikováno v:
Hammer, B, Hansen, L B & Nørskov, J K 1999, ' Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals ', Physical Review B, vol. 59, no. 11, pp. 7413-7421 . https://doi.org/10.1103/PhysRevB.59.7413
A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::351cb2127c59818ca73fe7b8c724d13a
https://doi.org/10.1103/physrevb.59.7413
https://doi.org/10.1103/physrevb.59.7413
Publikováno v:
Technical University of Denmark Orbit
We report extensive density functional calculations of the energetics of N2adsorption and dissociation on a Fe(111) surface. From the calculations we can present a detailed picture of the rate limiting step in the ammonia synthesis which is consisten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d41e234e7cbd39286f10b1abdc6ace96
https://doi.org/10.1006/jcat.1998.2364
https://doi.org/10.1006/jcat.1998.2364
Publikováno v:
Nakamura, A, Brandbyge, M, Hansen, L B & Jacobsen, K W 1999, ' Density Functional Simulation of a Breaking Nanowire ', Physical Review Letters, vol. 82, no. 7, pp. 1538-1541 . https://doi.org/10.1103/PhysRevLett.82.1538
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We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3012f91d2ac63c893a6d577fb0e8e262
https://doi.org/10.1103/physrevlett.82.1538
https://doi.org/10.1103/physrevlett.82.1538
Autor:
Jens K. Nørskov, Maria Veronica Ganduglia-Pirovano, Per Stoltze, Bjørk Hammer, Jens Jørgen Mortensen, Lars Bruno Hansen
Publikováno v:
Surface Science. 422:8-16
Adsorption energies and structures for N atoms on three low-index surfaces of Fe have been calculated using density functional theory (DFT) and the generalized gradient approximation (GGA). At low N coverage the adsorption energy on Fe(100) is found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02c3f5dce300d897948e2655431b7cc8
https://doi.org/10.1016/s0039-6028(98)00802-4
https://doi.org/10.1016/s0039-6028(98)00802-4