University of Stuttgart

Class-tested and coherent, this textbook teaches classical and web information retrieval, including web search and the related areas of text classification and text clustering from basic concepts. It gives an up-to-date treatment of all aspects of the design and implementation of systems for gathering, indexing, and searching documents; methods for evaluating systems; and an introduction to the use of machine learning methods on text collections. All the important ideas are explained using examples and figures, making it perfect for introductory courses in information retrieval for advanced undergraduates and graduate students in computer science. Based on feedback from extensive classroom experience, the book has been carefully structured in order to make teaching more natural and effective. Slides and additional exercises (with solutions for lecturers) are also available through the book's supporting website to help course instructors prepare their lectures.

It is suggested that the motion of pedestrians can be described as if they would be subject to ``social forces.'' These ``forces'' are not directly exerted by the pedestrians' personal environment, but they are a measure for the internal motivations of the individuals to perform certain actions (movements). The corresponding force concept is discussed in more detail and can also be applied to the description of other behaviors. In the presented model of pedestrian behavior several force terms are essential: first, a term describing the acceleration towards the desired velocity of motion; second, terms reflecting that a pedestrian keeps a certain distance from other pedestrians and borders; and third, a term modeling attractive effects. The resulting equations of motion of nonlinearly coupled Langevin equations. Computer simulations of crowds of interacting pedestrians show that the social force model is capable of describing the self-organization of several observed collective effects of pedestrian behavior very realistically.

Fractional calculus is a collection of relatively little-known mathematical results concerning generalizations of differentiation and integration to noninteger orders. While these results have been accumulated over centuries in various branches of mathematics, they have until recently found little appreciation or application in physics and other mathematically oriented sciences. This situation is beginning to change, and there are now a growing number of research areas in physics which employ fractional calculus.This volume provides an introduction to fractional calculus for physicists, and co

We present data from several German freeways showing different kinds of congested traffic forming near road inhomogeneities, specifically lane closings, intersections, or uphill gradients. The states are localized or extended, homogeneous or oscillating. Combined states are observed as well, like the coexistence of moving localized clusters and clusters pinned at road inhomogeneities, or regions of oscillating congested traffic upstream of nearly homogeneous congested traffic. The experimental findings are consistent with a recently proposed theoretical phase diagram for traffic near on-ramps [D. Helbing, A. Hennecke, and M. Treiber, Phys. Rev. Lett. 82, 4360 (1999)]. We simulate these situations with a continuous microscopic single-lane model, the "intelligent driver model," using empirical boundary conditions. All observations, including the coexistence of states, are qualitatively reproduced by describing inhomogeneities with local variations of one model parameter. We show that the results of the microscopic model can be understood by formulating the theoretical phase diagram for bottlenecks in a more general way. In particular, a local drop of the road capacity induced by parameter variations has essentially the same effect as an on-ramp.

Abstract Molpro (available at http://www.molpro.net ) is a general‐purpose quantum chemical program. The original focus was on high‐accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled‐cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry

Nonrelativistic and quasirelativistic ab-initio pseudopotentials representing the Ne-like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]-GTO valence basis sets for use in molecular calculations have been generated. Excitation and ionization energies of the low lying states of Sc through Zn from numerical HF- as well as SCF- and CI(SD)-pseudopotential calculations using the derived basis sets differ by less than 0.1 eV from corresponding all-electron results.

Catalysis by gold has rapidly become a hot topic in chemistry, with a new discovery being made almost every week. Gold is equally effective as a heterogeneous or a homogeneous catalyst and in this Review we attempt to marry these two facets to demonstrate this new found and general efficacy of gold. The latest discoveries are placed within a historical context, but the main thrust is to highlight the new catalytic possibilities that gold-catalyzed reactions currently offer the synthetic chemist, in particular in redox reactions and nucleophilic additions to pi systems. Indeed gold has proved to be an effective catalyst for many reactions for which a catalyst had not been previously identified, and many new discoveries are still expected.

Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics such as work, heat and entropy production to the level of individual trajectories of well-defined non-equilibrium ensembles. It applies whenever a non-equilibrium process is still coupled to one (or several) heat bath(s) of constant temperature. Paradigmatic systems are single colloidal particles in time-dependent laser traps, polymers in external flow, enzymes and molecular motors in single molecule assays, small biochemical networks and thermoelectric devices involving single electron transport. For such systems, a first-law like energy balance can be identified along fluctuating trajectories. For a basic Markovian dynamics implemented either on the continuum level with Langevin equations or on a discrete set of states as a master equation, thermodynamic consistency imposes a local-detailed balance constraint on noise and rates, respectively. Various integral and detailed fluctuation theorems, which are derived here in a unifying approach from one master theorem, constrain the probability distributions for work, heat and entropy production depending on the nature of the system and the choice of non-equilibrium conditions. For non-equilibrium steady states, particularly strong results hold like a generalized fluctuation-dissipation theorem involving entropy production. Ramifications and applications of these concepts include optimal driving between specified states in finite time, the role of measurement-based feedback processes and the relation between dissipation and irreversibility. Efficiency and, in particular, efficiency at maximum power can be discussed systematically beyond the linear response regime for two classes of molecular machines, isothermal ones such as molecular motors, and heat engines such as thermoelectric devices, using a common framework based on a cycle decomposition of entropy production.

Since the subject of traffic dynamics has captured the interest of physicists, many surprising effects have been revealed and explained. Some of the questions now understood are the following: Why are vehicles sometimes stopped by ``phantom traffic jams'' even though drivers all like to drive fast? What are the mechanisms behind stop-and-go traffic? Why are there several different kinds of congestion, and how are they related? Why do most traffic jams occur considerably before the road capacity is reached? Can a temporary reduction in the volume of traffic cause a lasting traffic jam? Under which conditions can speed limits speed up traffic? Why do pedestrians moving in opposite directions normally organize into lanes, while similar systems ``freeze by heating''? All of these questions have been answered by applying and extending methods from statistical physics and nonlinear dynamics to self-driven many-particle systems. This article considers the empirical data and then reviews the main approaches to modeling pedestrian and vehicle traffic. These include microscopic (particle-based), mesoscopic (gas-kinetic), and macroscopic (fluid-dynamic) models. Attention is also paid to the formulation of a micro-macro link, to aspects of universality, and to other unifying concepts, such as a general modeling framework for self-driven many-particle systems, including spin systems. While the primary focus is upon vehicle and pedestrian traffic, applications to biological or socio-economic systems such as bacterial colonies, flocks of birds, panics, and stock market dynamics are touched upon as well.

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGold-Catalyzed Organic ReactionsA. Stephen K. HashmiView Author Information Institut für Organische Chemie, Universität Stuttgart, 70569 Stuttgart, Germany Cite this: Chem. Rev. 2007, 107, 7, 3180–3211Publication Date (Web):June 20, 2007Publication History Received17 October 2006Published online20 June 2007Published inissue 1 July 2007https://pubs.acs.org/doi/10.1021/cr000436xhttps://doi.org/10.1021/cr000436xresearch-articleACS PublicationsCopyright © 2007 American Chemical SocietyRequest reuse permissionsArticle Views34748Altmetric-Citations3012LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Alcohols,Catalysts,Cyclization,Gold,Hydrocarbons Get e-Alerts

This article reviews both experimental and theoretical advances in the field of active matter which consists of natural and artificial objects capable of self-propulsion. Prime examples of active particles are Brownian particles, biological or manmade microscopic and nanoscopic objects, that can propel themselfes by taking up energy from their environment and converting it into directed motion. The review provides a guided tour through the basic principles and fabrication of active particles and discusses also many interesting future directions these manmade micromachines and nanomachines could take as autonomous agents for healthcare, sustainability, and security applications.

Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.

We experimentally demonstrate a perfect plasmonic absorber at lambda = 1.6 microm. Its polarization-independent absorbance is 99% at normal incidence and remains very high over a wide angular range of incidence around +/-80 degrees. We introduce a novel concept to utilize this perfect absorber as plasmonic sensor for refractive index sensing. This sensing strategy offers great potential to maintain the performance of localized surface plasmon sensors even in nonlaboratory environments due to its simple and robust measurement scheme.

Abstract The computational modeling of failure mechanisms in solids due to fracture based on sharp crack discontinuities suffers in situations with complex crack topologies. This can be overcome by a diffusive crack modeling based on the introduction of a crack phase‐field. In this paper, we outline a thermodynamically consistent framework for phase‐field models of crack propagation in elastic solids, develop incremental variational principles and consider their numerical implementations by multi‐field finite element methods. We start our investigation with an intuitive and descriptive derivation of a regularized crack surface functional that Γ‐converges for vanishing length‐scale parameter to a sharp crack topology functional. This functional provides the basis for the definition of suitable convex dissipation functions that govern the evolution of the crack phase‐field. Here, we propose alternative rate‐independent and viscous over‐force models that ensure the local growth of the phase‐field. Next, we define an energy storage function whose positive tensile part degrades with increasing phase‐field. With these constitutive functionals at hand, we derive the coupled balances of quasi‐static stress equilibrium and gradient‐type phase‐field evolution in the solid from the argument of virtual power. Here, we consider a canonical two‐field setting for rate‐independent response and a time‐regularized three‐field formulation with viscous over‐force response. It is then shown that these balances follow as the Euler equations of incremental variational principles that govern the multi‐field problems. These principles make the proposed formulation extremely compact and provide a perfect base for the finite element implementation, including features such as the symmetry of the monolithic tangent matrices. We demonstrate the performance of the proposed phase‐field formulations of fracture by means of representative numerical examples. Copyright © 2010 John Wiley & Sons, Ltd.

The general expression for the exact forces on the nuclei (negative derivatives of the total energy with respect to the nuclear coordinates) is applied for Hartree-Fock wavefunctions. It is suggested that force constants should be calculated by differentiating the forces numerically. This method, called the force method, is numerically more accurate and requires less computation than the customary one of differentiating the energy numerically twice. It permits the quick determination of the equilibrium geometry by relaxing the nuclear coordinates until the forces vanish. The unreliability of the methods using the Hellmann-Feynman forces is re-emphasized. The question of which force constants can be best calculated ab initio is discussed.

Gold is known as a shiny, yellow noble metal that does not tarnish, has a face centred cubic structure, is non-magnetic and melts at 1336 K. However, a small sample of the same gold is quite different, providing it is tiny enough: 10 nm particles absorb green light and thus appear red. The melting temperature decreases dramatically as the size goes down. Moreover, gold ceases to be noble, and 2-3 nm nanoparticles are excellent catalysts which also exhibit considerable magnetism. At this size they are still metallic, but smaller ones turn into insulators. Their equilibrium structure changes to icosahedral symmetry, or they are even hollow or planar, depending on size. The present tutorial review intends to explain the origin of this special behaviour of nanomaterials.

A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n−1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree–Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br2, I2, At2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas–Kroll–Hess Hamiltonian have also been carried out for the halogen-containing molecules using basis sets of 5Z quality.

This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase for use in modelling processes. Data sheets are presented for some 196 Each data sheet sets out relevant data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters. Tables summarizing the preferred rate data are also given. The considered are limited largely to those involved in the of and ethane in air but a few relevant to the chemistry of exhaust gases and to the of aromatic compounds are also included.

Synthetic aperture radar (SAR) is a coherent active microwave imaging method. In remote sensing it is used for mapping the scattering properties of the Earth's surface in the respective wavelength domain. Many physical and geometric parameters of the imaged scene contribute to the grey value of a SAR image pixel. Scene inversion suffers from this high ambiguity and requires SAR data taken at different wavelength, polarization, time, incidence angle, etc.

This article reviews the main insights from selected literature on risk perception, particularly in connection with natural hazards. It includes numerous case studies on perception and social behavior dealing with floods, droughts, earthquakes, volcano eruptions, wild fires, and landslides. The review reveals that personal experience of a natural hazard and trust--or lack of trust--in authorities and experts have the most substantial impact on risk perception. Cultural and individual factors such as media coverage, age, gender, education, income, social status, and others do not play such an important role but act as mediators or amplifiers of the main causal connections between experience, trust, perception, and preparedness to take protective actions. When analyzing the factors of experience and trust on risk perception and on the likeliness of individuals to take preparedness action, the review found that a risk perception paradox exists in that it is assumed that high risk perception will lead to personal preparedness and, in the next step, to risk mitigation behavior. However, this is not necessarily true. In fact, the opposite can occur if individuals with high risk perception still choose not to personally prepare themselves in the face of a natural hazard. Therefore, based on the results of the review, this article offers three explanations suggesting why this paradox might occur. These findings have implications for future risk governance and communication as well as for the willingness of individuals to invest in risk preparedness or risk mitigation actions.