Zobrazeno 1 - 10
of 125
pro vyhledávání: '"Jacobsen, K. W."'
Autor:
Jacobsen, K. W.
During the Roman period pottery was used in all aspects of life causing a correlation between assemblage, composition and site use. Of course, the state of the pottery collected from the surface is transformed by formation processes. Complex research
Externí odkaz:
http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.605010
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations passivated
Externí odkaz:
http://arxiv.org/abs/1009.1242
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
Autor:
Mowbray, D. J., Martinez, J. I., Calle-Vallejo, F., Rossmeisl, J., Thygesen, K. S., Jacobsen, K. W., Norskov, J. K.
Publikováno v:
J. Phys. Chem. C 2011, 115, 2244-2252
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density functional theory
Externí odkaz:
http://arxiv.org/abs/1002.4834
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
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the projector augme
Externí odkaz:
http://arxiv.org/abs/1001.1274
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
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at threshold vol
Externí odkaz:
http://arxiv.org/abs/0905.3240
We have studied the statistics of plastic rearrangement events in a simulated amorphous solid at T=0. Events are characterized by the energy release and the ``slip volume'', the product of plastic strain and system volume. Their distributions for a g
Externí odkaz:
http://arxiv.org/abs/cond-mat/0702454