From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Br{\o}nsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.Comment: 5 pages, 3 figure

Two-Level Systems in Evaporated Amorphous Silicon

In $e$-beam evaporated amorphous silicon ($a$-Si), the densities of two-level systems (TLS), $n_{0}$ and $\overline{P}$, determined from specific heat $C$ and internal friction $Q^{-1}$ measurements, respectively, have been shown to vary by over three orders of magnitude. Here we show that $n_{0}$ and $\overline{P}$ are proportional to each other with a constant of proportionality that is consistent with the measurement time dependence proposed by Black and Halperin and does not require the introduction of additional anomalous TLS. However, $n_{0}$ and $\overline{P}$ depend strongly on the atomic density of the film ($n_{\rm Si}$) which depends on both film thickness and growth temperature suggesting that the $a$-Si structure is heterogeneous with nanovoids or other lower density regions forming in a dense amorphous network. A review of literature data shows that this atomic density dependence is not unique to $a$-Si. These findings suggest that TLS are not intrinsic to an amorphous network but require a heterogeneous structure to form

Atlas Data-Challenge 1 on NorduGrid

The first LHC application ever to be executed in a computational Grid environment is the so-called ATLAS Data-Challenge 1, more specifically, the part assigned to the Scandinavian members of the ATLAS Collaboration. Taking advantage of the NorduGrid testbed and tools, physicists from Denmark, Norway and Sweden were able to participate in the overall exercise starting in July 2002 and continuing through the rest of 2002 and the first part of 2003 using solely the NorduGrid environment. This allowed to distribute input data over a wide area, and rely on the NorduGrid resource discovery mechanism to find an optimal cluster for job submission. During the whole Data-Challenge 1, more than 2 TB of input data was processed and more than 2.5 TB of output data was produced by more than 4750 Grid jobs.Comment: Talk from the 2003 Computing in High Energy Physics and Nuclear Physics (CHEP03), La Jolla, Ca, USA, March 2003, 7 pages, 3 ps figure

Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us to confine electrons to sub-spaces of the Hilbert space, e.g. to selected atoms or groups of atoms. This allows to calculate non-adiabatic PESs for defined charge and spin states of the chosen subsystems. The capability of the method is demonstrated by calculating non-adiabatic PESs for the scattering of a sodium and a chlorine atom, for the interaction of a chlorine molecule with a small metal cluster, and for the dissociation of an oxygen molecule at the Al(111) surface.Comment: 11 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Parties, promiscuity and politicisation: business-political networks in Poland

Research on post-communist political economy has begun to focus on the interface between business and politics. It is widely agreed that informal networks rather than business associations dominate this interface, but there has been very little systematic research in this area. The literature tends to assume that a politicised economy entails business-political networks that are structured by parties. Theoretically, this article distinguishes politicisation from party politicisation and argues that the two are unlikely to be found together in a post-communist context. Empirically, elite survey data and qualitative interviews are used to explore networks of businesspeople and politicians in Poland. Substantial evidence is found against the popular idea that Polish politicians have business clienteles clearly separated from each other according to party loyalties. Instead, it is argued that these politicians and businesspeople are promiscuous. Since there seems to be little that is unusual about the Polish case, this conclusion has theoretical, methodological, substantive and policy implications for other post-communist countries

Cortisol metabolism in cirrhosis

Abstract. The production and peripheral metabolism of cortisol have been studied in 10 cirrhotics and 11 controls after i.v. tracers of cortisol-'4C. The findings were as follows: (a) Total urinary excretion of radioactivity was normal (81% of the dose) but a decreased fraction was present as glucosiduronates: 18-47% of the dose (average 34%) compared to a normal average of 54%. (b) There was a distinctively abnormal pattern of cortisol metabolites, not previously observed in other illnesses: tetrahydrocortisone was decreased to 14% of the enzyme hydrolysate (normal 26%); cortolones were increased to 34% (normal 19%), owing entirely to an increase in cortolone (20a) formation, since fl-cortolone (20,8) was not significantly increased; Reichstein's substances U and epi-U were increased, averaging 2.6% for the former and 4.7% for the latter; tetrahydrocortisol, allotetrahydrocortisol and cortols were normal. This pattern was independent of the degree of decreased glucosiduronate formation and also independent of the presence or absence of a portacaval shunt. (c) Cortisol production, determined by isotope dilution, was normal in each of six cirrhotic patients. From these data, taken in conjunction with our previously reported findings concerning the influence of norethandrolone on cortisol metabolism, the following conclusions were drawn: (a) Cirrhotic patients have decreased A-ring reduction of cortisone to tetrahydrocortisone and correspondingly increased 20-ketone reduction of cortisone to Reichstein's substances U and epi-U and then to the cortolones. (b) Intrahepatic cholestasis, a regular pathophysiological feature of cirrhosis, may be responsible for the observed abnormal cortisol metabolite pattern in this disease. (c) The slowed metabolic turnover rate of cortisol in cirrhosis may be due to decreased tranpsort and/or binding of cortisol to its intracellular metabolic sites rather than to abnormalities of any specific metabolizing enzymes. Introduction Disturbances of cortisol metabolism in liver disease have been described by many investigators

On (non-Hermitian) Lagrangeans in (particle) physics and their dynamical generation

On the basis of a new method to derive the effective action the nonperturbative concept of "dynamical generation" is explained. A non-trivial, non-Hermitian and PT-symmetric solution for Wightman's scalar field theory in four dimensions is dynamically generated, rehabilitating Symanzik's precarious phi**4-theory with a negative quartic coupling constant as a candidate for an asymptotically free theory of strong interactions. Finally it is shown making use of dynamically generation that a Symanzik-like field theory with scalar confinement for the theory of strong interactions can be even suggested by experiment.Comment: 12 pages, no figures, accepted for publication in Czech.J.Phys., revised with respect to obvious typo