bluuebunny/crossref_metadata_2025 huggingface dataset:
Acetogenic Bacteria
Authors: Müller Volker , Frerichs Janin
Published: September 2013

Acetogenic bacteria are a specialised group of strictly anaerobic bacteria that are ubiquitous in nature. Together with the methane‐forming archaea they constitute the last limbs in the anaerobic food web that leads to the production of methane from polymers in the absence of oxygen. Acetogens are characterised by a unique pathway, the Wood–Ljungdahl pathway of carbon dioxide reduction with the acetyl‐CoA synthase as the key enzyme. This pathway also allows chemolithoautotrophic growth on hydrogen and carbon dioxide and it is the only pathway known that combines carbon dioxide fixation with
adenosine triphosphate (ATP)
synthesis. Thus, it is considered the first biochemical pathway on earth. ATP is synthesised by a chemiosmotic mechanism with Na
+
or H
+
as coupling ion, depending on the organism. In cytochrome‐free acetogens, energy is conserved by ferredoxin reduction followed by ferredoxin‐dependent Na
+
(or H
+
) translocation across the membrane (Rnf complex). Acetogens may represent ancestors of the first bioenergetically active cells in evolution.

Key Concepts:

Acetogenic bacteria are a specialised group of anaerobic bacteria producing acetate via the Wood–Ljungdahl pathway.

Acetogenic bacteria are widespread in nature and are an essential link in the anaerobic mineralisation of organic matter.

Acetogenic bacteria are nutritionally versatile and can grow heterotrophically as well as lithoautotrophically.

Lithoautotrophic growth on hydrogen and carbon dioxide leads to acetate production coupled to ATP synthesis by a chemiosmotic mechanism.

The bioenergetic pathway and the coupled fixation of carbon into biomas links acetogens to early evolutionary processes and maybe even to the first living cell on earth.

The capability of acteogens to produce acetate from H
2
+CO
2
, CO, or a mixture of H
2
+CO
2
+CO (syngas) makes these organisms the prime candidates for biotechnological applications.
Dynamic Clamp
Authors: Preyer Amanda , Norman Sharon , Butera Robert J
Published: September 2013

The dynamic clamp technique uses the membrane voltage measured from an electrically excitable cell to solve computational ion channel models running in real time. These models comprise differential equations and ionic current calculations driven in part by the measured voltage. The current calculated from these simulations is then injected into the cell in a feedback configuration to create ionic currents that can simulate intrinsic ionic currents within single cells, as well as synaptic currents among cells to create small networks of cells. Applications include functional assessment of insertion or deletion of ion channels on membrane electrodynamics and studying interactions among coupled cells. Specific examples include studies of action potential propagation between cardiac myocytes and studying mechanisms of synchrony between coupled neurons.

Key Concepts:

The dynamic clamp is an electrophysiological technique that integrates the real‐time simulation of ion channel kinetics with electrophysiological experiments.

Simulated ion channels are driven by recorded membrane potentials and the calculated current is injected into a cell, altering the cell's membrane electrodynamics.

Applications include studies of ion channel mechanisms and dynamics of coupling of activity among cells.

The implementation of real‐time simulations required dedicated special purpose hardware and/or software suitable for closed‐loop tasks with low latencies (time delays).

Recently developed low‐cost embedded systems may emerge as the platform of choice for implementing this technique.
Iron in Plants
Authors: Buckhout Thomas J , Schmidt Wolfgang
Published: September 2013

Iron (Fe) is a universal nutritional requirement for virtually all organisms, functional as an electron carrier in respiration and photosynthesis, in the production and detoxification of oxygen radicals, oxygen transport and numerous reduction and monooxygenase reactions. Depending on the redox potential of the environment, Fe occurs in two stable oxidation states, Fe
3+
and Fe
2+
that differ dramatically in their solubility in water. Plants have evolved two distinct, phylogenetically separate mechanisms driven by an increasing abundance of photosynthesis‐derived atmospheric oxygen, which makes Fe unavailable due to the formation of highly insoluble ferric oxides. Excess Fe is toxic to cells. Therefore, cellular Fe concentrations are tightly regulated by sophisticated mechanisms that control acquisition, distribution and utilisation of Fe. A large proportion of the world's arable land has soil properties that do not allow the uptake of sufficient Fe for optimal plant growth and yield, making an understanding of the mechanisms that control cellular homoeostasis mandatory for the development of Fe‐efficient germplasms.

Key Concepts:

With only few exceptions Fe is a universal nutritional requirement by all organisms.

Iron occurs in two stable oxidation states, Fe
3+
and Fe
2+
, that differ dramatically in their solubility in water.

A large proportion of the world's arable land has soil properties that do not allow the uptake of sufficient Fe for optimal plant growth and yield.

Plants have evolved two distinct, phylogenetically separated mechanisms for Fe uptake.

The evolution of Fe uptake mechanisms is likely driven by the increasing concentration of photosynthesis‐derived atmospheric oxygen.

Cellular Fe concentrations are tightly regulated by sophisticated mechanisms that control acquisition, distribution and utilisation of Fe.

The primary sensor for Fe deficiency has yet to be identified.
Cyclosporin
Authors: Fischer Gunter , Malešević Miroslav
Published: September 2013

The cyclosporin family of secondary metabolites isolated from the fungus

Tolypocladium inflatum

is characterised by a cyclopeptide structure consisting of an 11‐membered amino acid ring, containing
N
‐methylated peptide bonds. Parent cyclosporin A (CsA) is a drug widely used to prevent and treat rejection episodes after organ transplantation and can be used in autoimmune diseases. It is immunosuppressive, anti‐inflammatory, antichemotactic and antiviral but CsA‐induced immunosuppression and nephrotoxicity cause limitations in its general use in clinical practice. In lymphoid cells, after binding to its receptor cyclophilin A (CypA), CsA acts via gain‐of‐function inhibiting the protein phosphatase calcineurin and thus the transcription of several cytokines. Nonimmunosuppressive CsA derivatives lacking gain‐of‐function in the cell result from semisynthetic procedures mostly modifying its MeLeu‐4 side chain. These derivatives strongly inhibit the prolyl
cis
/
trans
isomerase activity of CypA, which, in turn, is a host cell factor for viral infections and other pathophysiological states in human diseases.

Key Concepts:

Beside its use in transplantation medicine, treatment of other human disorders with CsA has some limitations due to immunosuppression and toxicity.

Immunosuppressive activity can be successfully removed from the cyclosporine molecule using a variety of Leu‐4 substituted CsA derivatives.

Nonimmunosuppressive CsA derivatives can retain the high potency of CsA in inhibiting the prolyl
cis/trans
isomerase activity of the CsA receptor CypA.

Nonimmunsuppressive CsA derivatives have been utilised to launch clinical phase studies for the treatment of hepatitis C virus infections.

A broad antiviral activity of nonimmunosuppressive CsA derivatives in addition to the anti‐HCV profile has been suggested.

CsA derivatives have been designed to target cyclophilins in specific tissues and organelles.

Extracellularly restricted CsA derivatives are potent drug candidates to combat chronic inflammations.
Mitochondrial Genome Evolution
Authors: Bernt Matthias , Machné Rainer , Sahyoun Abdullah H , Middendorf Martin , Stadler Peter F
Published: September 2013

Mitochondria are membrane‐enclosed organelles present in most eukaryotic cells that generate most of the cell's
adenosine triphosphate (ATP)
supply. Derived from a proteobacterial ancestor, mitochondria harbour their own, drastically reduced genome. Starting from a prokaryote‐like ancestral state encoding a complete
ribosomal ribonucleic acid (rRNA)
operon, a complete set of
transfer RNAs (tRNAs)
required for translation, and key enzymes of the respiratory chain as well as some ribosomal proteins, the mitogenome has been dramatically restructured and further reduced in many of the eukaryotic lineages. The loss and transfer to the nucleus of mitochondrial genes is a common trend in most phyla, in particular in Metazoa and Alveolata. In extreme, phylogenetically dispersed cases, often associated with parasitic or anaerobic life styles, mitochondria have been transformed to the so‐called mitosomes or hydrogenosomes devoid of their own genetic material. Ancestrally a single circular
deoxyribonucleic acid (DNA)
, mitogenomes have evolved to complex, fragmented architectures in particular in Euglenozoa.

Key Concepts:

Mitochondria have an endosymbiotic origin deriving from a proteobacterial ancestor.

Various evolutionary mechanisms operate on mitochondrial genomes.

Mitochondrial genomes have developed very diverse properties during eukaryote evolution.

Mitogenomic gene content declines in most eukaryotic lineages by horizontal transfer to the nuclear genome.

Complex idiosyncratic genome organisations have independently evolved in several eukaryotic phyla.
Essential Genes and Human Genetic Disease
Authors: Hentges Kathryn E
Published: September 2013

Essential genes are those genes required for an organism to complete development and survive to birth. There is debate as to whether essential genes play a role in human disease, because if they are critical for survival then mutations in these genes will cause lethality during development, removing individuals carrying these mutations from the population. Yet, essential genes can have diverse mutations that either limit or alter their function in a manner that allows individuals with these mutations to survive. These nonlethal, yet pathological, mutations in essential genes do contribute to human disease. Studies have demonstrated that essential disease genes are highly conserved, participate in many protein–protein interactions and may cause both Mendelian and complex disorders. These results confirm that essential genes are valid candidates as disease loci.

Key Concepts:

Genetic mutations create different alleles of genes.

Hypomorphic alleles retain some gene function.

Essential genes are those that are absolutely required for the survival of the organism, and have null alleles with lethal phenotypes.

Human disease can be caused by hypomorphic mutations in essential genes.

Essential genes do contribute to human nondevelopmental diseases.

Essential genes can contribute to Mendelian disease and complex disorders.
Secondary Ion Mass Spectrometry as Related to Surface Analysis
Authors: Clark Paula
Published: September 2013

Many important processes, such as corrosion, catalysis, adhesion, and biocompatibility, depend on the composition of the surface or interfacial region. The focus of this article is surface applications of
secondary ion mass spectrometry
(
SIMS
). In SIMS, a sample is introduced into an
ultrahigh vacuum
(
UHV
) chamber and bombarded by a primary ion beam. The impact of the primary ion results in the desorption (sputtering) of neutral species, electrons, and secondary ions from the surface of the sample. The secondary ions are mass‐analyzed. SIMS experiments are typically carried out in either a dynamic or a static mode. Historically, the two modes were distinguished on the basis of the
primary ion dose
(
PID
). Dynamic SIMS uses high PIDs and is generally used for elemental depth‐profiling. Static SIMS uses low PIDs (≤1 × 10
12
ions cm
−2
) and is generally used for the molecular characterization of surfaces; however, the introduction of primary ion cluster sources is extending the static SIMS limit. The advantages of SIMS include high sensitivity, the ability to obtain molecular information, isotopic analysis, imaging, and the analysis of low‐atomic‐number elements such as H and Li.
Fourier TransformRaman Instrumentation
Authors: Edwards Howell G.
Published: September 2013

This article describes the instrumentation required for the observation ofFourier transform(FT) Raman spectra using near infrared excitation and contains a comparison made between this and other Raman spectroscopic techniques. Several application of the use ofFourier transform Raman spectroscopy(FTRS) in the areas of chemical characterization, forensic science, art pigments, archaeological science, biogeology, and space mission science are used to illustrate the principles and potential of the technique in analytical molecular spectroscopy.
Solid‐State Nuclear Magnetic Resonance of Pharmaceutical Formulations
Authors: Lubach Joseph W. , Munson Eric J.
Published: September 2013

Analysis of pharmaceutical solids using solid‐state
nuclear magnetic resonance
(
NMR
) spectroscopy is finally coming of age. The wealth of information that solid‐state
NMR
can provide is unmatched by any other single technique used to characterize pharmaceutical solids. Perhaps the area where
NMR
can provide the most benefit to pharmaceutical scientists is in the analysis of formulated drug products, where the
active pharmaceutical ingredient
(

API

) is diluted in the presence of one or more inactive ingredients, or excipients. Unlike most other techniques,
NMR
has the ability to selectively characterize the physical states of the
API
as well as excipients, as they exist together within the formulation, without separation or sample destruction. Critical issues such as crystal form, crystallinity, amorphous content, ionization states, hydration states, molecular mobility, and drug–excipient interactions may all be studied using modern solid‐state
NMR
. Here we examine some of the presently available literature, provide relevant references, and demonstrate examples of how to best utilize the technique and interpret the results.
Nanometrology
Authors: Herrera‐Basurto R. , Simonet B.M.
Published: September 2013

Nanometrology can be defined as the science of measurement at the nanoscale level. Nanometrological measurements include not only length or size (shape, aspect ratio, and size distribution) but also chemical composition, nanoparticle concentrations, and optical, force, mass, electrical, and various other types of properties. This article highlights the importance of nanometrology, with special emphasis on size distribution measurements. Nanoparticles are classified and the role of standards is examined. Finally, selected nanometrological methods are discussed in terms of benefits and shortcomings.
Plasma Spectrochemistry in Material Sciences–Theory and Recent Applications
Authors: Richter Silke
Published: September 2013

This paper provides an overview about state of the art methods in the field of plasma spectrometry and its application in material science. Different types of plasmas with their special characteristics for various applications are described. Indirect analytical methods involving sample digestion and often also analyte/matrix separation prior to analyzing the samples still represent the most important routine methods. Here, plasma optical emission and mass spectrometry are the most frequently used determination techniques with a wide variety of instruments commercially available. To avoid the risk of analyte loss or of contaminations during an often time consuming and laborious sample preparation, the use of techniques with direct solid sampling is considered an attractive alternative for the analysis of many materials. A survey on applications with a special focus on direct solid sampling techniques such as GDMS, GD‐OES, LA‐ICPMS, ETV‐ICPMS, ETV‐ICP‐OES, DC‐Arc is given. Different possible calibration strategies are discussed.
Psychosis
Authors: Lincoln Tania , Beck Aaron T.
Published: September 2013

The view that psychotic symptoms such as delusions and hallucinations lie on a continuum with normal experiences and are explicable by normal psychological processes has provided a basis for adapting cognitive interventions to the treatment of psychosis. To date, the efficacy of cognitive behavioral interventions for psychosis has been demonstrated in approximately 30 intervention trials of differing quality and focus. This introduction to using cognitive behavioral therapy for key psychotic symptoms covers interventions for building rapport, developing and working with a shared case formulation, enhancing patients' use of coping strategies for disabling symptoms, using cognitive strategies for working with delusions and hallucinations, cognitive restructuring of distressing and dysfunctional beliefs about the self and others, as well as strategies for preventing relapse. Case examples are provided for each type of intervention.
Major Depressive Disorder
Authors: Vittengl Jeffrey R. , Jarrett Robin B.
Published: September 2013

This chapter summarizes research on cognitive therapy applied to major depressive disorder in adults. It reviews the symptomatology and epidemiology of major depressive disorder, including the disorder's high prevalence, frequent chronic and/or recurrent course, and psychosocial consequences. It differentiates acute, continuation, and maintenance phase treatments, as well as subtypes (e.g., traditional and “third wave”) and methods (e.g., in‐person, group, computerized) of cognitive therapy. It reviews the efficacy of cognitive therapy in reducing depressive symptoms, preventing relapse and recurrence, and improving psychosocial functioning, highlighting unanswered questions. Finally, it considers the increasing population of depressed, elderly adults and commensurate needs for training and dissemination of cognitive therapy.
An Approach to the Calculation of Ω‐Splittings in Diatomic Molecules with Strongly Coupled Electronic States and its Application to NiH and NiD
Authors: Marian Christel M.
Published: September 2013

A matrix approach is proposed for calculating term energies and wavefunctions of rovibronic levels in diatomic molecules with strongly coupled electronic states. The interaction matrix is set up in a basis of uncoupled rovibronic functions of Hund's case (a) type. Its diagonalization yields directly term energies and the corresponding wavefunctions. This approach has been applied to calculate the rovibronic spectra of NiH and NiD, typical unsaturated transition metal compounds, which exhibit three low‐lying electronic states, 2Δ, 2∏, and 2Σ+. Spinorbit and rotational interactions have been taken into account in this case. Eigenvectors obtained from diagonalizing the J‐dependent interaction matrices exhibit strong mixing between 2∏3/2, νn+1 and 2Δ3/2, νn basis functions and between 2Σ+, νn and 2∏1/2, νn. The low‐lying states of NiH and NiD can therefore be regarded as belonging to Hund's case (c) coupling. For total angular momentum quantum numbers J up to 5.5 (7.5 is some cases) Ω‐splittings are presented. Very good agreement is observed with various measurements and with predictions from a super‐muliplet fit to experimental data, showing that the proposed method is applicable also in cases where the usual formulae for calculating Λ‐doublings derived from double‐perturbation theory fail.
Sub‐Doppler Zeeman Spectroscopy of the CS2 Molecule
Authors: Habib A. , Lange R. , Brasen G. , Demtröder W.
Published: September 2013

The Zeeman splitting of rotational lines in the V system of CS2 were systematically studied, using a cw single mode frequency doubled dye laser with linear and circular polarization in a cold collimated molecular beam within a tunable magnetic field up to 0.2 Tesla. Two sources of magnetic moments of levels in the excited 1B2 state could be identified. First, a second order spin‐orbit spin‐rotational coupling to the spin components of the 3A2(3Δu) electronic state is responsible for the generated magnetic moments in the rotational levels of the 1B2 state, which seem to be irregularly behaved. Because of the insufficient information about the spin components of the triplet state 3A2(3Δu) we developed a model of two interacting levels, which can explain many of the observed patterns of the rotational levels in a magnetic field. Secondly, an electronic Coriolis coupling (Renner‐Teller coupling) betwen the two Born‐Oppenheimer component states 1A2(1Δu) and 1B2(1Δu) leads to a partly quenched electronic orbital angular momentum. Consequently, the Landé gJ factors posses a {J(J+1)}−1 dependence. This has been observed for the π bands of the 1B2(1Δu) state. Moreover, the analysis of the measured Zeeman patterns yields valuable information about the coupling parameters.
A Quantitative Model for the Dynamics of High Rydberg States of Molecules: The Iterated Map and its Kinetic Limit
Authors: Rabani Eran , Levine R. D. , Even U.
Published: September 2013

An iterated map which mimics the dynamics of a high Rydberg electron revolving around an anisotropic ionic core is described. The map specifies the change in the quantum numbers of the electron due to its passage near to the rotating core. Attention is centered on the limiting case of physical interest where the rotation of the core is faster than the orbital motion of the electron. While the map does provide for a very efficient way to numerically simulate the motion, its main advantage is in that it delineates the various dimensionless coupling parameters that govern the dynamics. To make contact with many experiments, external electrical and magnetic fields are included in the Hamiltonian. The stretch of the kinetic time axis due to the presence of external fields is discussed. The full map can be further approximated by a one‐dimensional map which captures the essence of the dynamics. The primary aspects having to do with the three‐dimensional character of the actual motion are incorporated in the magnitude of the dimensionless coupling parameters. A simple but realistic limit of the one‐dimensional map is discussed which can be considered as the electron undergoing diffusion in its energy. The mean first passage time out of the detection window and the branching fractions for ionization vs. stabilization of the electron are computed in the diffusion approximation. As is experimentally observed, the lifetime of the high Rydberg states exhibits a maximal value when plotted vs. the energy.
Calculated Vibrational Structure of the Photoelectron Spectra of Free Radicals
Authors: Horn M. , Oswald M. , Oswald R. , Botschwina P.
Published: September 2013

The vibrational structure of the first bands of the photoelectron (PE) spectra of the radicals SiH3, CF3, CH2CN and CH2NC has been calculated by means of the Coupled Electron Pair Approximation. Excellent agreement with experiment is obtained for SiH3. A long progression in the umbrella bending vibration is calculated for CF3. Furthermore, two combination tone series should be observable in the PE spectrum at higher resolution. The PE spectra of CH2CN and CH2NC are dominated by the adiabatic peaks. Adiabatic ionization potentials of 8.98±0.05 eV, 10.20±0.05 eV and 9.36±0.03 eV are predicted for CF3, CH2CN and CH2NC.
Infrared Diode Laser Study of Product Energy Distribution in the F+OCS Reaction
Authors: Sugawara K. , Ito F. , Nakanaga T. , Takeo H.
Published: September 2013

The reaction F+OCS→SF+CO has been investigated by using infrared diode laser spectroscopy to probe both reaction products SF(2Π3/2,1/2) and CO. Fluorine atoms were prepared by pulsed CO2 laser photolysis of SF6 in the presence of OCS. Time‐resolved absorption spectra, including many rovibrational lines of SF in the v = 4‐3, 3‐2, 2‐1, and 1‐0 bands and those of CO in the v = 2‐1 and 1‐0 bands, were observed to derive nascent internal energy distributions of the reaction products. The vibrational and rotational energy distributions obtained were Boltzmann‐like, and no clear evidence for population inversion was found. Energy partitioning to vibrational modes of SF and CO was only 8 and 0.7% of total available energy (≈︁3500 cm−1), and that to rotational modes of SF and CO was 28% in both cases. These values were not so far from a statistical prior distribution (13, 2.8, 23, and 23%, respectively), indicating that the reaction F+OCS proceeds via an intermediate such as FSCO radical, which may descompose to SF and CO before complete energy randomization. No preference was observed for Λ‐doubling components of SF, while spin‐orbit component population 2Π1/2/2Π3/2 was 0.26, which was colder than the prior distribution (2Π1/2/2Π3/2 = 0.68).
Spectroscopy and Photoreactivity in Complex Environments
Authors: Vaida V. , Frost G. J. , Brown L. A. , Naaman R. , Hurwitz Y.
Published: September 2013

The effect of intermolecular interactions on the spectroscopy and photoreactivity of atmospheric trace gases is investigated. We have characterized effects resulting from solvation in a complex or condensed phase using a combination of spectroscopic and photofragment studies. Specific examples discussed include chlorine dioxide, the ozone‐water complex, and the oxygen dimer.
Trapping of Guests in Rare Gas Matrices: Simulation and Experiment
Authors: Fraenkel R. , Kahana S. , Haas Y.
Published: September 2013

Molecular dynamics simulations of the trapping of molecules in a rare gas matrix are presented. In distinction with most previous simulations, a site's structure is not obtained by a guess and optimize method, but is found by allowing the lattice to grow by adding atoms from the vapor onto a “seed” crystal. Simple pairwise potentials are used to simulate the growth of rare gas matrices containing some small guests, including diatomic and triatomic molecules. Changes in the structure and energy of the solid are calculated, as well as the vibrational frequencies of the trapped molecules, providing an estimate for the matrix shift. The method also allows the estimate of small changes in the interatomic distances in the trapped molecules, as compared to the gas phase values. Novel site geometries, in which the host lattice atoms are displaced from their equilibrium crystal positions, are observed for guest molecules that can strongly distort the lattice because of asymmetry or size mismatches.
MD‐Simulation of Site Geometries and Photoinduced Site Interconversion of Diphenylacetylene (Tolan) in an Argon Matrix
Authors: Molnár Ferenc , Dick Bernhard
Published: September 2013

The absorption spectra of tolan in an argon matrix indicate the presence of several matrix species (sites). Selective laser excitation of individual sites results in persistent spectral holes. The formation of Argon crystals with tolan impurities has been simulated by statistical molecular dynamics calculations. A large number of sites could be generated and classified as defect structures related to four ideal substitutional sites. Trajectory calculations following activation of the internal rotation of tolan showed that the molecule can relax to a different conformer accompanied by a rearrangement of the cage of host atoms. This corresponds to site‐interconversion and gives a plausible photophysical mechanism for spectral hole‐burning.
Rotational Analysis of Pseudorotational Bands of Na3
Authors: Ernst Wolfgang E. , Rakowsky Stefan
Published: September 2013

The B2A'1 ‐ X2B2 system of Na3 has been investigated at rotational resolution by using resonant two photon ionization and optical‐optical double resonance spectroscopy. A number of vibronic bands were assigned and rotationally analyzed. In states which are excited by at least one quantum in the linear distortion mode, the three sodium nuclei perform a free pseudorotational motion in the moat of a pseudo‐Jahn‐Teller potential. Structure and dynamics of this floppy molecule are discussed on the basis of the measured rotational and Coriolis coupling parameters.
On FTIR Spectroscopy in Asynchronously Pulsed Supersonic Free Jet Expansions and on the Interpretation of Stretching Spectra of HF Clusters
Authors: Luckhaus David , Quack Martin , Schmitt Ulrich , Suhm Martin A.
Published: September 2013

A novel experimental technique using an asynchronously pulsed nozzle in conjunction with an unmodified continuous scan high resolution interferometer (BOMEM DA002) is demonstrated for NH3, N2O, CH4 and (HF)n. Spectral artifacts associated with the pulsed mode of operation cancel rapidly during the ordinary averaging over several scans. The random averaging is analysed using synthetic interferograms.

Combined with continuous jet FTIR spectroscopy, the new technique allows a wide range of expansion conditions to be realized. This has proven to be useful in the investigation of HF stretching spectra of HF clusters down to low temperatures. The tentative spectroscopic assignment of (HF)n with (n = 4, 5, 6) resulting from this investigation and from harmonic ab initio predictions has recently been challenged by a size‐selective secondary beam scattering OPO experiment. We propose an alternative interpretation of this scattering experiment which leads to agreement with our FTIR results and extensive ab initio predictions. The pentamer of HF is confirmed to be an important species in HF vapor. A key ingredient in the extended analysis is the assumption of combination bands of the type vHF + vFF along with the vHF fundamentals. To back our assignment, n‐dimensional variational grid calculations for the HF stretching manifold in (HF)n (n = 1–5) based on several thousand DZP MP2 ab initio points were carried out. The anharmonic HF stretching fundamental frequency shifts relative to monomeric HF are 19, 29 and 37% larger than the corresponding harmonic shifts for n = 3, 4, 5. Corrections for basis set superposition error and intermolecular zero point bond weakening effects approximately cancel with these anharmonicity contributions, thus explaining the good agreement between harmonic prediction and experiment. Transition dipole predictions for overtone absorptions in HF clusters at the SCF level show a loss of the large intensity enhancement found and predicted in the fundamental region.
Theoretical Approaches to Anharmonic Resonances
Authors: Gelessus Achim , Thiel Walter
Published: September 2013

Four theoretical models for the treatment of anharmonic resonances are discussed, and one particular curvilinear approach is generalized. Theoretical resonance parameters for three of these models are calculated on the basis of ab initio anharmonic force fields. They are compared with experimentally derived effective resonance parameters and with other published theoretical data. 25 anharmonic resonances in 16 different molecules are covered, including the stretch‐bend Fermi resonances in the haloforms CHX3 and the methyl halides CH3X(X = F‐I). These comparisons suggest guidelines for the theoretical treatment of resonances.
Participation of Methyl Internal Rotation in the Vibrational Predissociation of the Aromatic van der Waals Complex p‐Fluorotoluene‐Ar
Authors: Zhao Zhong‐Quan , Parmenter Charles S.
Published: September 2013

S1‐S0 fluorescence excitation and dispersed fluorescence spectra from p‐fluorotoluene‐Ar (pFT‐Ar) formed in a supersonic expansion are used to characterize the vibrational predissociation (VP) from S1 complex levels with 800, 1200 and 2000 cm−1 of vibrational energy. VP from the lower level occurs in at least 12 vibrational channels that involve only the three lowest energy pFT ring modes. VP from the higher levels is different, but those two levels are a matched pair with respect to their VP characteristics. They have almost identical channels and branching ratios, including a dominant channel producing free pFT in its zero point level. That channel requires conversion of as much as 1800 cm−1 of ring mode vibrational energy into translational and rotational energy. These behaviors appear to be unique among the aromatic van der Waals complexes so far studied, particularly with respect to the non‐selective nature of the VP channels. Evidence pointing to the active participation of the methyl internal rotation in the VP dynamics is presented. Conjecture is offered about how this internal rotation contributes to the highly unusual VP characteristics.
A Transconceptual Model of Empowerment and Resilience: Divergence, Convergence and Interactions in Kindred Community Concepts
Authors: Brodsky Anne E. , Cattaneo Lauren Bennett
Published: September 2013

Resilience and empowerment are widely employed concepts in community psychology and other social sciences. Although empowerment is more closely associated with community psychology, both concepts hone to community psychology's strengths‐based values, recognizing, respecting, and promoting local capacity and positive outcomes. Both concepts also have been critiqued for lacking clear consensus regarding definition, operationalization, and measurement (Cattaneo and Chapman in Am Psychol 65(7):646–659, 2010; Luthar et al. in Child Dev 71(3):543–562, 2000). This deficiency is reflected in the wide ranging applications of each term independently, and is particularly concerning when the terms are used together or interchangeably. Theoretical work on these concepts’ boundaries and interaction is lacking. This paper builds on the authors’ prior work operationalizing the processes and outcomes of each concept (Brodsky et al. in Am J Community Psychol 47(3–4):217–235, 2011; Cattaneo and Chapman in Am Psychol 65(7):646–659, 2010; Cattaneo and Goodman in Psychol Violence, in press) to present a combined transconceptual model illuminating the divergence, convergence, and interactions between the two. Both resilience and empowerment are fueled by unsatisfying states, but are differentiated by, among other things, internally (resilience) versus externally (empowerment) focused change goals. Goal determinants include context, power differentials, and other risks and resources. These concepts have the potential to facilitate each other, and understanding their interaction can better inform community psychologists’ work with marginalized populations.
Metachondromatosis: More than just multiple osteochondromas
Authors: Fisher Thomas J. , Williams Nicole , Morris Lloyd , Cundy Peter J.
Published: September 2013

Introduction

Metachondromatosis is a rare genetic disease of osteochondroma and enchondroma formation, caused by loss of function of the PTPN11 gene. It is distinct from other similar conditions such as multiple osteochondromas and hereditary multiple exostoses by the distribution and orientation of lesions, and pattern of inheritance. Lesions typically occur in hands, feet, femora, tibiae and the pelvis. Lesions are typically reported to regress in adulthood.

Methods

We reviewed the current literature on metachondromatosis, and present four new cases in a family with metachondromatosis.

Results

Long-term follow up data reveal spontaneous regression of lesions by skeletal maturity. Complications may include nerve palsy due to the mass effect of lesions, avascular necrosis of the femoral head and angular deformity of long bones. Histopathological analysis has demonstrated that lesions in metachondromatosis are a mix of osteochondromas and enchondromas; however, one case of chondrosarcoma has been reported.

Conclusion

Lesions associated with metachondromatosis may cause a variety of complications due to mass effects; however, they are often asymptomatic, cause cosmetic concerns and, importantly, most regress spontaneously. Regular clinical review with selective imaging to monitor for such complications is appropriate, but uncomplicated lesions are unlikely to require surgical intervention.
Cross-National Analysis of the Influence of Cultural Norms and Government Restrictions on the Relationship Between Religion and Well-Being
Authors: Hayward R. David , Elliott Marta
Published: September 2013

This study examines the interaction between cultural religious norms and governmental restrictiveness as country-level moderators of the relationship between individual religiousness and well-being, including both happiness and physical health. Data come from five waves of World Values survey data from 221 separate surveys conducted in 88 countries, with data from 317,109 individuals. Three dimensions of individual religiousness were assessed, along with corresponding country-level norms aggregated from these measures. Three-way cross-level interactions were tested to examine whether the extent of government restriction modified the relationship between national religious norms and the individual-level association between religious factors and well-being outcomes. Results supported the hypothesis that self-reported religion is most strongly related to greater happiness and better self-reported health in societies where it is freely and widely practiced. In contrast, religiousness may be harmful when it is relatively deviant, and restrictions of freedom may serve to further exacerbate this effect. These results suggest that the positive association between religion and well-being is not universal, but depends upon the right to express religion freely and the opportunity to practice with like-minded others.
Symmetry and stability of asymptotic profiles for fast diffusion equations in annuli
Authors: Akagi Goro , Kajikiya Ryuji
Published: September 2013

This paper is concerned with stability analysis of asymptotic profiles for (possibly sign-changing) solutions vanishing in finite time of the Cauchy–Dirichlet problems for fast diffusion equations in annuli. It is proved that the unique positive radial profile is not asymptotically stable, and moreover, it is unstable for the two-dimensional annulus. Furthermore, the method of stability analysis presented here will be also applied to exhibit symmetry breaking of least energy solutions.
Escherichia coli multiple [Ni–Fe]‐hydrogenases are sensitive to osmotic stress during glycerol fermentation but at different pHs
Authors: Trchounian Karen , Trchounian Armen
Published: September 2013

Escherichia coli evolves H2 via multiple [Ni–Fe]‐hydrogenases (Hyd). This activity under hyper‐ and hypo‐osmotic stress was investigated with mutants lacking different Hyd enzymes during glycerol fermentation. Inhibitory effects of hypo‐stress on H2 production was stronger at pH 6.5 in wild type and mutants except fhlA, which encodes a transcriptional activator for Hyd‐3, compared with the effects of N,N′‐dicyclohexylcarbodiimide. These results indicate that Hyd‐3 and Hyd‐4 are osmosensitive at pH 7.5. Hyd‐4 and FhlA are implicated in osmotic stress response at pH 6.5. Hyd‐1 and FhlA might be osmosensitive at pH 5.5. Thus, osmosensitivity of Hyd enzymes is a novel property that depends on pH. This is significant for mechanisms of cell osmoregulation and H2 production biotechnology when glycerol is used as a fermentation substrate.
Fetal cerebral lobes development between 20 and 28 weeks gestational age: A postmortem MR study
Authors: Yang Linlin , Chen Liguang , Qiu Xiuling , Zhang Zhonghe , Liu Shuwei , Wang Guangbin , Xiao Lianxiang , Lin Xiangtao
Published: September 2013

To investigate the fetal cerebral lobes development between 20 and 28 weeks gestational age, 36 fetus specimen without CNS abnormality, with 4 fetuses in each gestation week, were scanned with 3.0 T MR. Lobular parameters were measured, including the parenchyma thickness of the frontoparietal and the temporal lobes, the margin length of frontoparietal, the insula and the temporal lobes, the Sylvian fissure and the perimeter of hippocampus, on the plane perpendicular to the longitudinal axis of hippocampus body across the base of cerebral peduncle. The relative value of parenchyma thickness and the lobes’ length ratios to the same side hemisphere were calculated and their correlation with gestational weeks was analyzed. All measured parameters were positively correlated with gestational age. No significant tendency was found for relative value of the parenchyma thickness (P > 0.05). The temporal lobe length ratio increased while the frontoparietal ratio decreased before 24 weeks GA and then the two reversed. The Sylvian fissure length ratio increased (P < 0.001) and the hippocampus decreased (P < 0.001) throughout this period. In conclusion, the early fetal cerebrum lobes developed asynchronously during this period, the 24 weeks GA could be a turning point for cerebrum development pattern changing from primitive to mature.
Wettbewerb als Steuerungsform im Gesundheitswesen
Authors: Breyer Friedrich
Published: September 2013

Einleitung

Der Wettbewerb im Gesundheitswesen ist kein Selbstzweck, sondern dient der Verbesserung der Versorgung der Versicherten. Im Rahmen der GKV sollte er in einem Preiswettbewerb zwischen Krankenkassen und einem Preis- und Qualitätswettbewerb der Leistungsanbieter um Verträge mit den Kassen bestehen. Der Staat muss aber die Rahmenbedingungen dafür schaffen. Momentan sind diese nicht erfüllt, da die Zuweisungen aus dem Gesundheitsfonds zu hoch und die Freiräume zur Vertragsgestaltung zu gering sind.
Die vier durch das BMBF geförderten gesundheitsökonomischen Zentren
Authors: Brumme-Bothe Bärbel
Published: September 2013

Einleitung

Das BMBF fördert seit 2012 vier Zentren der gesundheitsökonomischen Forschung an Universitäten in Berlin, Duisburg-Essen, Hamburg und Hannover. Die Förderung soll existierende Forschungsstrukturen ausbauen und den wissenschaftlichen Nachwuchs fördern. Mit dem Förderinstrument der Zentrenbildung soll in Deutschland eine möglichst vielfältig ausgerichtete gesundheitsökonomische Forschung etabliert werden. Deren Ergebnisse sollen dazu beitragen, dass unser Gesundheitssystem auch in Zukunft leistungsfähig und bezahlbar bleibt.
SPECIAL CURVES AND POSTCRITICALLY FINITE POLYNOMIALS
Authors: BAKER MATTHEW , DE MARCO LAURA
Published: September 2013

We study the postcritically finite maps within the moduli space of complex polynomial dynamical systems. We characterize rational curves in the moduli space containing an infinite number of postcritically finite maps, in terms of critical orbit relations, in two settings: (1) rational curves that are polynomially parameterized; and (2) cubic polynomials defined by a given fixed point multiplier. We offer a conjecture on the general form of algebraic subvarieties in the moduli space of rational maps on ${ \mathbb{P} }^{1} $ containing a Zariski-dense subset of postcritically finite maps.
Applied Practices — Perspectives From the Field
Authors: Colmar Susan
Published: September 2013

The two articles in the Applied Practices section of the current journal provide interesting contrasting views of the role of school psychologists and school counsellors. In the article ‘Lest We Forget’, the negative ramifications of budgetary constraints on the services of Guidance Counsellors (as they are known in Ireland) are fascinating, complex and timely in considering similar issues that have arisen or are threatened in a number of school counselling jurisdictions. McGuckin and O'Brien also point out the potential advantages of professional associations such as the Australian Psychologists and Counsellors in Schools (APACS), which is the new name of the association that publishes this journal.
Potential Social, Environmental, and Regulatory Threats to Electronic Health Record Strategies for Improving Tobacco Treatment in Healthcare
Authors: Leone Frank T. , Evers-Casey Sarah , Halenar Michael J. , O'Connell Keiren ,   for the Southeastern Pennsylvania Tobacco Control Project
Published: September 2013

Introduction– The potential impact of electronic health records (EHR) in driving tobacco treatment behaviours within healthcare settings has been established. However, little is known about the administrative variables that may undermine effectiveness in real world settings.

Aims– Assist healthcare planners interested in implementing tobacco-EHR systems by identifying an EHR framework that is consistent with published treatment guidelines, and the important organisational variables that can undermine the effectiveness of tobacco-EHR.

Methods– This paper considers the established literature on EHR implementation and physician behaviour change, and integrates this understanding with the observations of an expert workgroup tasked with facilitating tobacco-EHR implementation in Southeastern Pennsylvania.

Results/ Findings– System change in this topic area will continue to be problematic unless attention is paid to several important lessons regarding: 1) the evolving healthcare regulatory environment, 2) the integration of tobacco use treatment into primary care, and 3) the existing social and organisational barriers to uptake of evidence-based recommendations.

Conclusion– Healthcare organisations seeking to reduce the impact of tobacco use on their patients are well served by tobacco-EHR systems that improve care. Managers can avoid sub-optimal implementation by considering several threats to effectiveness before proceeding to systems change.
‘This Islande is Inhabited with all Sortes’: The Archaeology of Creolisation in Speightstown, Barbados, and Beyond, AD 1650–1900
Authors: Finneran Niall
Published: September 2013

Studies of creole material cultures in historical archaeological frameworks in the Americas and Caribbean from the sixteenth century onwards emphasise the diversity and dynamism of cultural traits that are rooted in a range of different backgrounds: indigenous, African and European. Using a case study based upon recent historical and multidisciplinary archaeological research in north-western Barbados, this paper seeks to chart the development of a distinct vernacular Barbadian creole material culture over the period 1650–1900. It is argued here that the evolution of a strong and characteristic local cultural identity, as evidenced by recent archaeological research, counters the usual perception, common among historians of the period, that the plantocracy and its associated agents merely sought to reproduce English culture in the tropics. In fact the cultural picture as presented here is far more nuanced, and has implications for wider historical archaeological studies in the region.
Geochemical and Sr–Nd isotopic constraints on the petrogenesis and geodynamic significance of the Jebilet magmatism (Variscan Belt, Morocco)
Authors: ESSAIFI ABDERRAHIM , SAMSON SCOTT , GOODENOUGH KATHRYN
Published: September 2013

In the Variscan fold belt of Morocco, the Jebilet massif is characterized by Palaeozoic metasedimentary rocks intruded by syntectonic magmatism that includes an ultramafic–granitoid bimodal association and peraluminous granodiorites emplacedc. 330 Ma, intruded by younger leucogranitesc. 300 Ma. The mafic–ultramafic rocks belong to a tholeiitic series, and display chemical and isotopic signatures consistent with mixing between mantle-derived and crust-derived magmas or assimilation and fractional crystallization. The granites within the bimodal association are mainly metaluminous to weakly peraluminous microgranites that show characteristics of A2-type granites. The peraluminous, calc-alkaline series consists mainly of cordierite-bearing granodiorites enclosing magmatic microgranular enclaves and pelitic xenoliths. Detailed element and isotope data suggest that the alkaline and the peraluminous granitoids were formed in the shallow crust (<30 km) by partial melting of tonalitic sources at high temperatures (up to 900°C) and by partial melting of metasedimentary protoliths at relatively low temperatures (c. 750°C), respectively. Mixing between the coeval mantle-derived and crust-derived magmas contributed to the large variation of initial εNdvalues and initial Sr isotopic ratios observed in the granitoids. Further contamination occurred by wall-rock assimilation during ascent of the granodioritic plutons to the upper crust. The ultramafic–granitoid association has been intruded by leucogranites that have high initial Sr isotopic ratios and low initial εNdvalues, indicating a purely crustal origin. The heating events that caused emplacement of the Jebilet magmatism are related to cessation of continental subduction and convective erosion/thinning of the lithospheric mantle during plate convergence.