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One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition.
The influence of an ac current of arbitrary amplitude and frequency on the mixed-state dc-voltage-ac-drive tiltingratchet response of a superconducting film with uniaxial cosine pinning potential at finite temperature is theoretically investigated. The results are obtained in the single-vortex approximation, within the frame of an exact solution of the Langevin equation for non-interacting vortices. Both experimentally achievable, the dc ratchet response and absorbed ac power are predicted to demonstrate a pronounced filter-like behavior at microwave frequencies. Based on our findings, we propose a cut-off filter and discuss its operating curves as functions of the driving parameters, i.e, ac amplitude, frequency, and dc bias. The predicted results can be examined, e.g, on superconducting films with a washboard pinning potential landscape.
Health-care personnel (HCP) are exposed to infectious diseases throughout the course of their work. The concerns of pregnant HCP are considerable because certain otherwise mild infections may affect fetal development. We studied 424 pregnant HCP at the University Hospital Frankfurt / Germany between March 2007 and July 2011. Serological tests were carried out for varicella zoster virus (VZV), measles, mumps, rubella (MMR), cytomegalovirus (CMV) and parvovirus B19. Our overall seroprevalence data with regard to VZV, MMR, CMV and parvovirus B 19 corresponded to the general population. It was striking that, only 57.1% of the study population was immune against the four vaccine-preventable diseases (MMR, VZV). Our study suggests that a comprehensive approach to improving the vaccination status of said HCP before pregnancy is paramount.
This paper describes the ongoing efforts of the authors to present ancient Greek and Roman numismatic data on the public internet, with an emphasis on efforts to integrate information from multiple sources using Linked Data and Semantic Web techniques. By way of very modern metaphor, it is useful to think of coins as intentionally created packages of 'named entities'. Each coin was struck by a particular authority, often at a known site, and coins often make reference to familiar concepts such as deities, historical events, or symbols that were widely recognized in the ancient world. The institutions represented among the authors have deployed search interfaces that allow users to take advantage of this aspect of numismatic databases. The American Numismatic Society's database provides faceted search to its collection of over 550,000 objects. The Portable Antiquities Scheme (PAS) in the UK presents individual finds (and hoards) recorded throughout the country. The Römisch-Germanische Kommission and the University of Frankfurt (DBIS) are developing a prototype metaportal (INTERFACE) that accesses national databases of coin finds held in in Frankfurt, Vienna and Utrecht. Each of these resources is beginning to explore Semantic Web/Linked data approaches so that the role of numismatic standards is immediately coming to the fore. DBIS and INTERFACE are developing a numismatic ontology. At the ANS and PAS, the public database already presents RDF serializations based on Dublin Core. Together, the authors have begun to explore standardization of conceptual names on the basis of the vocabulary presented at the site http://nomisma.org . Nomisma.org is a collaborative effort to provide stable digital representations of numismatic concepts and entities. It provides URIs for such basic concepts as 'coin', 'mint', 'axis'. All of these are defined within the scope of numismatics but are already being linked to other stable resources where available. This is particularly the case for mints. For example, the URI http://nomisma.org/id/corinth is intended to represent that ancient city in its role as a minter/issuer of coins. The URI is linked via the SKOS ontology to the Pleiades Gazetteer of ancient places. This allows Nomisma to be the basis for a common representation of the concept that an object is a coin minted at Corinth. The ANS has already deployed such relationships in its public database. The work of all these projects is very much in progress so that this paper hopes to generate discussion on how multiple large projects can move forward in their own work while encouraging sufficient commonality to support large scale research questions undertaken by diverse audiences.
This is the Proceedings of the "International Conference on Motivation 2012" carried out by the Special Interest Group "Motivation and Emotion" of the European Association for Research on Learning and Instruction (EARLI) in cooperation with the German Institute for International Educational Research (DIPF) and the Goethe University Frankfurt. (DIPF/author).
The paper presents a study which was based on the hypothesis that wikis that are initiated bottom up by students might be used more deliberately than wikis which are introduced top down by teachers. Therefore it examines the specific effects observed in nine different wiki projects at the university of Frankfurt ranging from student wiki projects up to wikis used in seminars and as information tool for institutions.
Since 2007 the concept of open online courses came up leading to many discussions of this new format in blog posts and articles especially in the US and Canada. 2011, the first German open online course was started addressing the Future of Learning.
The article discusses the concept of open online courses, the experiences with the first German course, and gives some perspectives on further developments which partly were implemented in a new course that was just started in 2012.
Diffusion of e-learning as an innovation and economic aspects of e-learning support structures
(2012)
Meanwhile, many universities and educational institutions have implemented an e-learning center or some similar, often smaller institutional units in order to support the usage of new media in teaching and learning processes [1]. This paper addresses questions around the installation of such e-learning support structures at different levels of an institution and also looks at the diffusion of e-learning as an innovation in educational institutions.
The workshop “Transdisciplinary Research on Biodiversity, Steps towards Integrated Biodiversity Research” was organized on 14-15 November 2011 in Brussels by the German-based Institute for Social-Ecological Research (ISOE) in cooperation with the European Platform for Biodiversity Research Strategy (EPBRS) and the Belgian Biodiversity Platform.
The workshop was a follow up of the EPBRS summit “Positive Visions for Biodiversity” organized in November 2010, and its aim was to explore ways to further increase the capacities of transdisciplinary biodiversity research in Europe. It brought together researchers and experts, representatives and decision-makers from European institutions and research funding agencies, as well as members from civil society and the private sector.
Participants discussed and identified in working groups key research topics and the added value of transdisciplinary approaches for three main themes of the “Positive Visions for Biodiversity” summit:
1/ The integration of biodiversity into every part of life
2/ Values and behaviours to a more harmonious way of life
3/ Governance that is more transparent and effective and that balances global and local responsibilities.
During the final plenary panel discussion, participants highlighted recommendations for promoting transdisciplinary biodiversity research:
➢ Scientists have a role to play in raising awareness on the importance of biodiversity as a transdisciplinary issue.
➢ Environmental policy representatives at national and European level have to open up to and interact with other sectors to better advocate for global biodiversity agreements and mobilize more funding for transdisciplinary research on biodiversity.
➢ There is a need for scientists who are interested in comunicating and advocating. The biodiversity community needs people who are able to bridge between worlds, both science and advocacy, to get transdisciplinary biodiversity topics on European research agendas.
➢ Scientific academic training should provide means and opportunities to train these new professionals to become the “in-between” links. Current educational and insitutional frameworks need to be adapted to provide such training and career opportunities.
➢ Innovation should be understood in a broader sense than technology and products with market value. Research is needed on innovative ways to increase sustainable use, recycling of natural resources and learning from natural processes.
➢ The biodiversity community needs to reinforce its identity and build up larger influential groups to be able to advocate more efficiently at national and European levels.
Among the main barriers to developing and implementing an efficient transdisciplinary research on biodiversity issues, the current trends in European research agendas to focus on technological and product oriented research is particularly detrimental. Improving advocacy on biodiversity and the implementation of transdisciplinary biodiversity research will be critical for the next decade to ensure the necessary knowledge for informing political decisions.
The human immunodeficiency virus (HIV) is currently ranked sixth in the worldwide causes of death [1]. One treatment approach is to inhibit reverse transcriptase (RT), an enzyme essential for reverse transcription of viral RNA into DNA before integration into the host genome [2]. By using non-nucleoside RT inhibitors (NNRTIs) [3], which target an allosteric binding site, major side effects can be evaded. Unfortunately, high genetic variability of HIV in combination with selection pressure introduced by drug treatment enables the virus to develop resistance against this drug class by developing point mutations. This situation necessitates treatment with alternative NNRTIs that target the particular RT mutants encountered in a patient.
Previously, proteochemometric approaches have demonstrated some success in predicting binding of particular NNRTIs to individual mutants; however a structurebased approach may help to further improve the predictive success of such models. Hence, our aim is to rationalize the experimental activity of known NNRTIs against a variety of RT mutants by combining molecular modeling, long-timescale atomistic molecular dynamics (MD) simulation sampling and ensemble docking. Initial control experiments on known inhibitor-RT mutant complexes using this protocol were successful, and the predictivity for further complexes is currently being evaluated. In addition to predictive power, MD simulations of multiple RT mutants are providing fundamental insight into the dynamics of the allosteric NNRTI binding site which is useful for the design of future inhibitors. Overall, work of this type is hoped to contribute to the development of predictive efficacy models for individual patients, and hence towards personalized HIV treatment options.
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs. Furthermore multi-target ligands often possess improved efficacy. We present a new approach for the discovery of dual-target ligands using aligned pharmacophore models combined with a shape-based scoring. Starting with two sets of known active compounds for each target, a number of different pharmacophore models is generated and subjected to pairwise graph-based alignment using the Kabsch-Algorithm. Since a compound may be able to bind to different targets in different conformations, the algorithm aligns pairs of pharmacophore models sharing the same features which are not necessarily at the exactly same spatial distance. Using the aligned models, a pharmacophore search on a multi-conformation-database is performed to find compounds matching both models. The potentially “dual” ligands are scored by a shape-based comparison with the known active molecules using ShaEP.
Using this approach, we performed a prospective fragment-based virtual screening for dual 5-LO/sEH inhibitors. Both enzymes play an important role in the arachidonic acid cascade and are involved in inflammatory processes, pain, cardiovascular diseases and allergic reactions. Beside several new selective inhibitors we were able to find a compound inhibiting both enzymes in low micromolar concentrations. The results indicate that the idea of aligned pharmacophore models can be successfully employed for the discovery of dual-target ligands.
We study the implications on compact star properties of a soft nuclear equation of state determined from kaon production at subthreshold energies in heavy-ion collisions. On one hand, we apply these results to study radii and moments of inertia of light neutron stars. Heavy-ion data provides constraints on nuclear matter at densities relevant for those stars and, in particular, to the density dependence of the symmetry energy of nuclear matter. On the other hand, we derive a limit for the highest allowed neutron star mass of three solar masses. For that purpouse, we use the information on the nucleon potential obtained from the analysis of the heavy-ion data combined with causality on the nuclear equation of state.
We present and compare new types of algorithms for lattice QCD with staggered fermions in the limit of infinite gauge coupling. These algorithms are formulated on a discrete spatial lattice but with continuous Euclidean time. They make use of the exact Hamiltonian, with the inverse temperature beta as the only input parameter. This formulation turns out to be analogous to that of a quantum spin system. The sign problem is completely absent, at zero and non-zero baryon density. We compare the performance of a continuous-time worm algorithm and of a Stochastic Series Expansion algorithm (SSE), which operates on equivalence classes of time-ordered interactions. Finally, we apply the SSE algorithm to a first exploratory study of two-flavor strong coupling lattice QCD, which is manageable in the Hamiltonian formulation because the sign problem can be controlled.
It is widely believed that chiral symmetry is spontaneously broken at zero temperature in the strong coupling limit of staggered fermions, for any number of colors and flavors. Using Monte Carlo simulations, we show that this conventional wisdom, based on a mean-field analysis, is wrong. For sufficiently many fundamental flavors, chiral symmetry is restored via a bulk, first-order transition. This chirally symmetric phase appears to be analytically connected with the expected conformal window of manyflavor continuum QCD. We perform simulations in the chirally symmetric phase at zero quark mass for various system sizes L, and measure the torelon mass and the Dirac spectrum. We find that all observables scale with L, which is hence the only infrared length scale. Thus, the strong-coupling chirally restored phase appears as a convenient laboratory to study IR-conformality. Finally, we present a conjecture for the phase diagram of lattice QCD as a function of the bare coupling and the number of quark flavors.
We explore the phase diagram of two flavour QCD at vanishing chemical potential using dynamical O(a)-improved Wilson quarks. In the approach to the chiral limit we use lattices with a temporal extent of Nt = 16 and spatial extent L = 32;48 and 64 to enable the extrapolation to the thermodynamic limit with small discretisation effects. In addition to an update on the scans at constant k, reported earlier, we present first results from scans along lines of constant physics at a pion mass of 290 MeV.We probe the transition using the Polyakov loop and the chiral condensate, as well as spectroscopic observables such as screening masses.
Pseudo-Critical Temperature and Thermal Equation of State from Nf = 2 Twisted Mass Lattice QCD
(2012)
We report about the current status of our ongoing study of the chiral limit of two-flavor QCD at finite temperature with twisted mass quarks. We estimate the pseudo-critical temperature Tc for three values of the pion mass in the range of mPS ~ 300 and 500 MeV and discuss different chiral scenarios. Furthermore, we present first preliminary results for the trace anomaly, pressure and energy density. We have studied several discretizations of Euclidean time up to Nt = 12 in order to assess the continuum limit of the trace anomaly. From its interpolation we evaluate the pressure and energy density employing the integral method. Here, we have focussed on two pion masses with mPS ~ 400 and 700 MeV.
It is a long discussed issue whether light scalar mesons have sizeable four-quark components. We present an exploratory study of this question using Nf = 2+1+1 twisted mass lattice QCD. A mixed action approach ignoring disconnected contributions is used to calculate correlatormatrices consisting of mesonic molecule, diquark-antidiquark and two-meson interpolating operators with quantum numbers of the scalar mesons a0(980) (1(0++)) and k (1/2(0+)). The correlation matrices are analyzed by solving the generalized eigenvalue problem. The theoretically expected free two-particle scattering states are identified, while no additional low lying states are observed. We do not observe indications for bound four-quark states in the channels investigated.