First Principles Calculations of Fe on GaAs (100)

We have calculated from first principles the electronic structure of 0.5 monolayer upto 5 monolayer thick Fe layers on top of a GaAs (100) surface. We find the Fe magnetic moment to be determined by the Fe-As distance. As segregates to the top of the Fe film, whereas Ga most likely is found within the Fe film. Moreover, we find an asymmetric in-plane contraction of our unit-cell along with an expansion perpendicular to the surface. We predict the number of Fe 3d-holes to increase with increasing Fe thickness on $p$-doped GaAs.Comment: 9 pages, 14 figures, submitted to PR

The WOCE–era 3–D Pacific Ocean circulation and heat budget

Author Posting. © The Author(s), 2009. This is the author's version of the work. It is posted here by permission of Elsevier B.V. for personal use, not for redistribution. The definitive version was published in Progress In Oceanography 82 (2009): 281-325, doi:10.1016/j.pocean.2009.08.002.To address questions concerning the intensity and spatial structure of the 3–dimensional circulation within the Pacific Ocean and the associated advective and diffusive property flux divergences, data from approximately 3000 high–quality hydrographic stations collected on 40 zonal and meridional cruises have been merged into a physically consistent model. The majority of the stations were occupied as part of the World Ocean Circulation Experiment (WOCE), which took place in the 1990s. These data are supplemented by a few pre–WOCE surveys of similar quality, and time–averaged direct–velocity and historical hydrographic measurements about the equator. An inverse box model formalism is employed to estimate the absolute along–isopycnal velocity field, the magnitude and spatial distribution of the associated diapycnal flow and the corresponding diapycnal advective and diffusive property flux divergences. The resulting large–scale WOCE Pacific circulation can be described as two shallow overturning cells at mid– to low latitudes, one in each hemisphere, and a single deep cell which brings abyssal waters from the Southern Ocean into the Pacific where they upwell across isopycnals and are returned south as deep waters. Upwelling is seen to occur throughout most of the basin with generally larger dianeutral transport and greater mixing occurring at depth. The derived pattern of ocean heat transport divergence is compared to published results based on air–sea flux estimates. The synthesis suggests a strongly east/west oriented pattern of air–sea heat flux with heat loss to the atmosphere throughout most of the western basins, and a gain of heat throughout the tropics extending poleward through the eastern basins. The calculated meridional heat transport agrees well with previous hydrographic estimates. Consistent with many of the climatologies at a variety of latitudes as well, our meridional heat transport estimates tend toward lower values in both hemispheres.This work was funded by National Science Foundation grants OCE–9710102, OCE– 9712209 and OCE–0079383, and also benefited from work on closely related projects funded by NSF grants OCE–0223421 and OCE–0623261, and NOAA grant NA17RJ1223 funded through CICOR. For G.C.J. NASA funding came under Order W–19,314

From chemical documentation to chemoinformatics: fifty years of chemical information science

This paper summarises the historical development of the discipline that is now called ‘chemoinformatics’. It shows how this has evolved, principally as a result of technological developments in chemistry and biology during the past decade, from long-established techniques for the modelling and searching of chemical molecules. A total of 30 papers, the earliest dating back to 1957, are briefly summarised to highlight some of the key publications and to show the development of the discipline