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Autor:
Garcia-Lastra, J. M., Thygesen, K. S.
Publikováno v:
Phys. Rev. Lett. 106, 187402 (2011)
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer excitations
Externí odkaz:
http://arxiv.org/abs/1103.0036
Publikováno v:
Physica Status Solidi B 2011, 247, 2678-2682
We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density functional theory
Externí odkaz:
http://arxiv.org/abs/1004.5334
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely investigate
Externí odkaz:
http://arxiv.org/abs/1003.2341
Publikováno v:
J. Phys. Chem. C 2009, 113, 12301
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and nanotubes, 2D layer
Externí odkaz:
http://arxiv.org/abs/1001.2573
Publikováno v:
Phys. Rev. B 81, 245429 (2010)
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we calculate
Externí odkaz:
http://arxiv.org/abs/1001.2538
Autor:
Vanin, M., Mortensen, J. J., Kelkkanen, A. K., Garcia-Lastra, J. M., Thygesen, K. S., Jacobsen, K. W.
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) w
Externí odkaz:
http://arxiv.org/abs/0912.3078
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The polarization
Externí odkaz:
http://arxiv.org/abs/0910.5304
The difference in colour between emerald (Be3Si6Al2O18:Cr3+, green) and the Cr3+-doped spinel MgAl2O4 (red) is striking, considering that in both systems colour is due to CrO69- complexes with D3 symmetry and the measured Cr3+-O2- distance is practic
Externí odkaz:
http://arxiv.org/abs/0805.3186
El objetivo de esta investigación es determinar las condiciones sistémicas para el emprendimiento dinámico en el clúster textil-confección de Ibagué, Colombia, dada su gran relevancia para el desarrollo económico y social de un país, tal como
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2659::ff2b787ad9f9838f715f9a4353e64b56
https://zenodo.org/record/7462992
https://zenodo.org/record/7462992