BoltzTraP. A code for calculating band-structure dependent quantities

A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found

Applications of the ACGT Master Ontology on Cancer

In this paper we present applications of the ACGT Master Ontology (MO) which is a new terminology resource for a transnational network providing data exchange in oncology, emphasizing the integration of both clinical and molecular data. The development of a new ontology was necessary due to problems with existing biomedical ontologies in oncology. The ACGT MO is a test case for the application of best practices in ontology development. This paper provides an overview of the application of the ontology within the ACGT project thus far

Magnetocrystalline Anisotropy Energy of a Transition Metal Monolayer: A Non-perturbative Theory

The magnetocrystalline anisotropy energy $E_{anis}$ for a monolayer of Fe and Ni is determined using a fully convergent tight-binding calculation including $s$-$d$ hybridization. The spin-orbit interaction $\lambda_{so}$ is treated non-perturbatively. Remarkably, we find $E_{anis}\propto\lambda_{so}^2$ and important contributions to $E_{anis}$ due to the lifting of degeneracies near the Fermi-level. This is supported by the calculated decrease of the anisotropy energy with increasing temperature on a scale of several hundred K. Our results clarify the present debate on the origin of $E_{anis}$.Comment: 11 pages (RevTeX) with 2 figures, appended as Postscript file

Low frequency response of a collectively pinned vortex manifold

A low frequency dynamic response of a vortex manifold in type-II superconductor can be associated with thermally activated tunneling of large portions of the manifold between pairs of metastable states (two-level systems). We suggest that statistical properties of these states can be verified by using the same approach for the analysis of thermal fluctuations the behaviour of which is well known. We find the form of the response for the general case of vortex manifold with non-dispersive elastic moduli and for the case of thin superconducting film for which the compressibility modulus is always non-local.Comment: 8 pages, no figures, ReVTeX, the final version. Text strongly modified, all the results unchange

Clean Synthetic Strategies to Biologically Active Molecules from Lignin:A Green Path to Drug Discovery**

Deriving active pharmaceutical agents from renewable resources is crucial to increasing the economic feasibility of modern biorefineries and promises to alleviate critical supply-chain dependencies in pharma manufacturing. Our multidisciplinary approach combines research in lignin-first biorefining, sustainable catalysis, and alternative solvents with bioactivity screening, an in vivo efficacy study, and a structural-similarity search. The resulting sustainable path to novel anti-infective, anti-inflammatory, and anticancer molecules enabled the rapid identification of frontrunners for key therapeutic indications, including an anti-infective against the priority pathogen Streptococcus pneumoniae with efficacy in vivo and promising plasma and metabolic stability. Our catalytic methods provided straightforward access, inspired by the innate structural features of lignin, to synthetically challenging biologically active molecules with the core structure of dopamine, namely, tetrahydroisoquinolines, quinazolinones, 3-arylindoles and the natural product tetrahydropapaveroline. Our diverse array of atom-economic transformations produces only harmless side products and uses benign reaction media, such as tunable deep eutectic solvents for modulating reactivity in challenging cyclization steps.</p

Clean Synthetic Strategies to Biologically Active Molecules from Lignin:A Green Path to Drug Discovery**

Deriving active pharmaceutical agents from renewable resources is crucial to increasing the economic feasibility of modern biorefineries and promises to alleviate critical supply-chain dependencies in pharma manufacturing. Our multidisciplinary approach combines research in lignin-first biorefining, sustainable catalysis, and alternative solvents with bioactivity screening, an in vivo efficacy study, and a structural-similarity search. The resulting sustainable path to novel anti-infective, anti-inflammatory, and anticancer molecules enabled the rapid identification of frontrunners for key therapeutic indications, including an anti-infective against the priority pathogen Streptococcus pneumoniae with efficacy in vivo and promising plasma and metabolic stability. Our catalytic methods provided straightforward access, inspired by the innate structural features of lignin, to synthetically challenging biologically active molecules with the core structure of dopamine, namely, tetrahydroisoquinolines, quinazolinones, 3-arylindoles and the natural product tetrahydropapaveroline. Our diverse array of atom-economic transformations produces only harmless side products and uses benign reaction media, such as tunable deep eutectic solvents for modulating reactivity in challenging cyclization steps.</p

Clean Synthetic Strategies to Biologically Active Molecules from Lignin:A Green Path to Drug Discovery**

Deriving active pharmaceutical agents from renewable resources is crucial to increasing the economic feasibility of modern biorefineries and promises to alleviate critical supply-chain dependencies in pharma manufacturing. Our multidisciplinary approach combines research in lignin-first biorefining, sustainable catalysis, and alternative solvents with bioactivity screening, an in vivo efficacy study, and a structural-similarity search. The resulting sustainable path to novel anti-infective, anti-inflammatory, and anticancer molecules enabled the rapid identification of frontrunners for key therapeutic indications, including an anti-infective against the priority pathogen Streptococcus pneumoniae with efficacy in vivo and promising plasma and metabolic stability. Our catalytic methods provided straightforward access, inspired by the innate structural features of lignin, to synthetically challenging biologically active molecules with the core structure of dopamine, namely, tetrahydroisoquinolines, quinazolinones, 3-arylindoles and the natural product tetrahydropapaveroline. Our diverse array of atom-economic transformations produces only harmless side products and uses benign reaction media, such as tunable deep eutectic solvents for modulating reactivity in challenging cyclization steps.</p

Hidden Order in the Cuprates

We propose that the enigmatic pseudogap phase of cuprate superconductors is characterized by a hidden broken symmetry of d(x^2-y^2)-type. The transition to this state is rounded by disorder, but in the limit that the disorder is made sufficiently small, the pseudogap crossover should reveal itself to be such a transition. The ordered state breaks time-reversal, translational, and rotational symmetries, but it is invariant under the combination of any two. We discuss these ideas in the context of ten specific experimental properties of the cuprates, and make several predictions, including the existence of an as-yet undetected metal-metal transition under the superconducting dome.Comment: 12 pages of RevTeX, 9 eps figure

Evidence for a mixed mass composition at the `ankle' in the cosmic-ray spectrum

We report a first measurement for ultra-high energy cosmic rays of the correlation between the depth of shower maximum and the signal in the water Cherenkov stations of air-showers registered simultaneously by the fluorescence and the surface detectors of the Pierre Auger Observatory. Such a correlation measurement is a unique feature of a hybrid air-shower observatory with sensitivity to both the electromagnetic and muonic components. It allows an accurate determination of the spread of primary masses in the cosmic-ray flux. Up till now, constraints on the spread of primary masses have been dominated by systematic uncertainties. The present correlation measurement is not affected by systematics in the measurement of the depth of shower maximum or the signal in the water Cherenkov stations. The analysis relies on general characteristics of air showers and is thus robust also with respect to uncertainties in hadronic event generators. The observed correlation in the energy range around the `ankle' at $\lg(E/{\rm eV})=18.5-19.0$ differs significantly from expectations for pure primary cosmic-ray compositions. A light composition made up of proton and helium only is equally inconsistent with observations. The data are explained well by a mixed composition including nuclei with mass $A > 4$. Scenarios such as the proton dip model, with almost pure compositions, are thus disfavoured as the sole explanation of the ultrahigh-energy cosmic-ray flux at Earth.Comment: Published version. Added journal reference and DOI. Added Report Numbe

Gesundheit und Leistungsfähigkeit von Milchkühen im ökologischen Landbau interdisziplinär betrachtet – eine (Interventions-) Studie zu Stoffwechselstörungen und Eutererkrankungen unter Berücksichtigung von Grundfuttererzeugung, Fütterungsmanagement und Tierhaltung

Im Mittelpunkt des Projektes stand die Stoffwechsel- und Eutergesundheit von ökologisch gehaltenen Milchkühen im prä- und peripartalen Zeitraum sowie in den ersten 100 Laktationstagen und deren Beeinflussung durch die Futter- und Nährstoffversorgung und die Haltungsumwelt im umfassenden Sinn. In einer bundesweiten Feldstudie auf 106 ökologisch wirtschaftenden Milchviehbetrieben erfolgten Erhebungen mit dem Ziel einer Risikomodellierung zu Stoffwechsel- und Eutererkrankungen. Vor diesem Hintergrund wurden die Produktionssysteme von der Pflanzenzusammensetzung im Grünland und im Ackerfutter über die Grobfutterproduktion, Futterqualität und Rationsgestaltung, Haltungsumwelt bis hin zur Tiergesundheit und Milchqualität analysiert, um hier einzelbetriebliche Risikoeinschätzungen vorzunehmen, Optimierungspotenziale aufzuzeigen und Handlungsempfehlungen abzuleiten, die anschließend betriebsindividuell implementiert wurden. Die Effektivität des so geschaffenen präventiv orientierten Tiergesundheitsmanagements wurde anhand der Entwicklung ausgewählter Kennzahlen der Euter- und Stoffwechselgesundheit geprüft. Es konnte gezeigt werden, dass sich mit dieser Vorgehensweise auch unter Praxisbedingungen die Tiergesundheitssituation signifikant verbes-sern lässt. Die Feldstudie wurde mit experimentellen Untersuchungen ergänzt, die sich speziellen Fragen der Analyse von nXP in Grasprodukten, des Kraftfuttereinsatzes, der Wahl der geeigneten Rasse, dem Infektionsgeschehen, der Nutzung von Haltungstechniken im Fütterungsmanagement und der Verbesserung der Grasnarbe widmeten. Die im Projekt generierten, aufgrund ihrer Ableitung aus der Praxis widerspruchsarmen Erkenntnisse wurden über vielfältige Formen des Wissenstransfers an die Akteure in der Ökologischen Milchviehhaltung vermittelt. Ein Merkblatt zur Euter- und Stoffwechselgesundheit bei Biomilchkühen und ein modular aufgebautes Wissenstransferkonzept wurden erarbeitet, um die Projektergebnisse nachhaltig nutzen zu können