Postgenomics: Perspectives on Biology after the Genome, by Sarah Richardson, Hallam Stevens

n the decade following the controversy surrounding the completion of the Human Genome Project, genomics realized neither the promises of personalized genetic medicine nor the fears of a genetic brave new world. Instead, as Sarah Richardson and Hallam Stevens suggest in their introduction to this fine collection of essays, we have arrived at the beginning of a “postgenomic” era in biology and medicine. An ironic consequence of the intense study of genes has been the revelation that most of the human genome (99 percent by some estimates) does not “code” for any identifiable human traits. John Dupré reflects in his contribution that the relationship between genotype and phenotype has become even more fragmented the further it has been studied by genomics researchers. How are we to make sense, for example, of the substantial genomic variation among different kinds of tissues in the same body? The state of the art in genomics seems to have arrived where many science scholars started in the 1990s—profoundly skeptical of just what the study of genes can tell us. The rich contributions to this volume suggest the topography of this new postgenomic era for historians, social scientists, and philosophers

First-principles, atomistic thermodynamics for oxidation catalysis

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of surface structures in the (T,p)-space from ultra-high vacuum to technically-relevant pressures and temperatures. We emphasize the value of such phase diagrams as well as the importance of the reaction kinetics that may be crucial e.g. close to phase boundaries.Comment: 4 pages including 2 figure files. Submitted to Phys. Rev. Lett. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Ein Tag mit Kant: Übersetzungen aus der Gedichtsammlung "Mein Königsberg", Immanuel Kant gewidmet

Unterstützt durch zehn Abbildungen wird erstens versucht, den Umständen nachzuspüren, die Kant´s Interesse an der Geographie geweckt und aufrecht erhalten haben. Zweitens werden die kartographischen und literarischen Quellen im Umriß skizziert, aus denen Kant den Stoff für den Abschnitt über ›Asien‹ in seinen Vorlesungen über Physische Geographie bezogen hat. Ein abschließenden Blick gilt der historischen Entwicklung der Vorlesung

Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si

Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$ concentrations of 1/2 or 1 layer, the states induced in the band gap of $\delta$-doped heterostructures still display high spin polarization, about 85% and 60%, respectively. The proposed heterostructures are more stable than previously assumed $\delta$-layers of {\em substitutional} Mn. Contrary to wide-spread belief, the present study demonstrates that {\em interstitial} Mn can be utilized to tune the magnetic properties of Si, and thus provides a new clue for Si-based spintronics materials.Comment: 5 pages, 4 figures, PRL accepte

CO oxidation at Pd(100): A first-principles constrained thermodynamics study

The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically relevant gas phase conditions. Using the CO oxidation at Pd(100) as example, we investigate the composition and structure of this model catalyst surface over a wide range of (T,p)-conditions within a multiscale modeling approach where density-functional theory is linked to thermodynamics. The results show that under the catalytically most relevant gas phase conditions a thin surface oxide is the most stable "phase" and that the system is actually very close to a transition between this oxidic state and a reduced state in form of a CO covered Pd(100) surface.Comment: 13 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Soil moisture-runoff relation at the catchment scale as observed with coarse resolution microwave remote sensing

International audienceMicrowave remote sensing offers emerging capabilities to monitor global hydrological processes. Instruments like the two dedicated soil moisture missions SMOS and HYDROS or the Advanced Scatterometer onboard METOP will provide a flow of coarse resolution microwave data, suited for macro-scale applications. Only recently, the scatterometer onboard of the European Remote Sensing Satellite, which is the precursor instrument of the Advanced Scatterometer, has been used successfully to derive soil moisture information at global scale with a spatial resolution of 50 km. Concepts of how to integrate macro-scale soil moisture data in hydrologic models are however still vague. In fact, the coarse resolution of the data provided by microwave radiometers and scatterometers is often considered to impede hydrological applications. Nevertheless, even if most hydrologic models are run at much finer scales, radiometers and scatterometers allow monitoring of atmosphere-induced changes in regional soil moisture patterns. This may prove to be valuable information for modelling hydrological processes in large river basins (>10 000 km2. In this paper, ERS scatterometer derived soil moisture products are compared to measured runoff of the Zambezi River in south-eastern Africa for several years (1992?2000). This comparison serves as one of the first demonstrations that there is hydrologic relevant information in coarse resolution satellite data. The observed high correlations between basin-averaged soil moisture and runoff time series (R2>0.85) demonstrate that the seasonal change from low runoff during the dry season to high runoff during the wet season is well captured by the ERS scatterometer. It can be expected that the high correlations are to a certain degree predetermined by the pronounced inter-annual cycle observed in the discharge behaviour of the Zambezi. To quantify this effect, time series of anomalies have been compared. This analysis showed that differences in runoff from year to year could, to some extent, be explained by soil moisture anomalies

The structure ofAl(111)-K−(√3 × √3)R30° determined by LEED: stable and metastable adsorption sites

It is found that the adsorption of potassium on Al(111) at 90 K and at 300 K both result in a (√3 × √3)R0° structure. Through a detailed LEED analysis it is revealed that at 300 K the adatoms occupy substitutional sites and at 90 K the adatoms occupy on-top sites; both geometries have hitherto been considered as very unusual. The relationship between bond length and coordination is discussed with respect to the present results, and with respect to other quantitative studies of alkali-metal/metal adsorption systems

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT

The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some significant questions regarding their structural energies remain even today, in particular for the large-scale quasihexagonal reconstructed (100) surfaces: Rather dissimilar reconstruction energies for Au and Pt in available experiments, and experiment and theory do not match for Pt. We here show by all-electron density-functional theory that only large enough "(5 x N)" approximant supercells capture the qualitative reconstruction energy trend between Au(100) and Pt(100), in contrast to what is often done in the theoretical literature. Their magnitudes are then in fact similar, and closer to the measured value for Pt(100); our calculations achieve excellent agreement with known geometric characteristics and provide direct evidence for the electronic reconstruction driving force.Comment: updated version - also includes EPAPS information as auxiliary file; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface

The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev. Lett. 94, 036104 (2005)]. These selection rules tend to conserve the initial spin-triplet character of the free O2 molecule during the molecule's approach to the surface. A new locally-constrained density-functional theory approach gave access to the corresponding potential-energy surface (PES) seen by such an impinging spin-triplet molecule and indicated barriers to dissociation which reduce the sticking probability. Here, we further substantiate this non-adiabatic picture by providing a detailed account of the employed approach. Building on the previous work, we focus in particular on inaccuracies in present-day exchange-correlation functionals. Our analysis shows that small quantitative differences in the spin-triplet constrained PES obtained with different gradient-corrected functionals have a noticeable effect on the lowest kinetic energy part of the resulting sticking curve.Comment: 17 pages including 11 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Recent findings show that these films are considerably thinner than previously thought. This raises doubts about the transferability of the results to surface properties of thicker films and bulk crystals. By means of density-functional theory and approximate GW corrections for the electronic spectra we demonstrate for three characteristic wide-gap oxides (silica, alumina, and hafnia) the influence of the substrate and highlight critical differences between the ultrathin films and surfaces of bulk materials. Our results imply that monolayer-thin oxide films have rather unique properties.Comment: 5 pages, 3 figures, accepted by PR