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Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding density functional fragment molecular orbital method (FMO-LC-DFTB) with an excitonic Hamiltonian, which is constructed in the basis of locally excited and charge-transfer configuration state functions calculated for embedded monomers and dimers and accounts explicitly for the electronic coupling between all types of excitons. We first evaluate both the accuracy and efficiency of our fragmentation approach for molecular dimers and aggregates by comparing it with the full LC-TD-DFTB method. The comparison of the calculated spectra of an anthracene cluster shows a very good agreement between our method and the LC-TD-DFTB reference. The effective computational scaling of our method has been explored for anthracene clusters and for perylene bisimide aggregates. We demonstrate the applicability of our method by the calculation of the excited state properties of pentacene crystal models consisting of up to 319 molecules. Furthermore, the participation ratio of the monomer fragments to the excited states is analyzed by the calculation of natural transition orbital participation numbers, which are verified by the hole and particle density for a chosen pentacene cluster. The use of our FMO-LC-TDDFTB method will allow for future studies of excitonic dynamics and charge transport to be performed on complex molecular systems consisting of thousands of atoms. [ABSTRACT FROM AUTHOR]

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For the rational design of new fluorophores, reliable predictions of fluorescence quantum yields from first principles would be of great help. However, efficient computational approaches for predicting transition rates usually assume that the vibrational structure is harmonic. While the harmonic approximation has been used successfully to predict vibrationally resolved spectra and radiative rates, its reliability for non-radiative rates is much more questionable. Since non-adiabatic transitions convert large amounts of electronic energy into vibrational energy, the highly excited final vibrational states deviate greatly from harmonic oscillator eigenfunctions. We employ a time-dependent formalism to compute radiative and non-radiative rates for transitions and study the dependence on model parameters. For several coumarin dyes, we compare different adiabatic and vertical harmonic models (AS, ASF, AH, VG, VGF, and VH), in order to dissect the importance of displacements, frequency changes, and Duschinsky rotations. In addition, we analyze the effect of different broadening functions (Gaussian, Lorentzian, or Voigt). Moreover, to assess the qualitative influence of anharmonicity on the internal conversion rate, we develop a simplified anharmonic model. We address the reliability of these models considering the potential errors introduced by the harmonic approximation and the phenomenological width of the broadening function. [ABSTRACT FROM AUTHOR]

Savannas cover one‐fifth of the Earth's surface, harbour substantial biodiversity, and provide a broad range of ecosystem services to hundreds of millions of people. The community composition of trees in tropical moist forests varies with climate, but whether the same processes structure communities in disturbance‐driven savannas remains relatively unknown. We investigate how biodiversity is structured over large environmental and disturbance gradients in woodlands of eastern and southern Africa. We use tree inventory data from the Socio‐Ecological Observatory for Studying African Woodlands (SEOSAW) network, covering 755 ha in a total of 6780 plots across nine countries of eastern and southern Africa, to investigate how alpha, beta, and phylogenetic diversity varies across environmental and disturbance gradients. We find strong climate‐richness patterns, with precipitation playing a primary role in determining patterns of tree richness and high turnover across these savannas. Savannas with greater rainfall contain more tree species, suggesting that low water availability places distributional limits on species, creating the observed climate‐richness patterns. Both fire and herbivory have minimal effects on tree diversity, despite their role in determining savanna distribution and structure. High turnover of tree species, genera, and families is similar to turnover in seasonally dry tropical forests of the Americas, suggesting this is a feature of semiarid tree floras. The greater richness and phylogenetic diversity of wetter plots shows that broad‐scale ecological patterns apply to disturbance‐driven savanna systems. High taxonomic turnover suggests that savannas from across the regional rainfall gradient should be protected if we are to maximise the conservation of unique tree communities. [ABSTRACT FROM AUTHOR]

Surface electromyography (EMG) allows reliable detection of muscle activity in all nine intrinsic and extrinsic ear muscles during facial muscle movements. The ear muscles are affected by synkinetic EMG activity in patients with postparalytic facial synkinesis (PFS). The aim of the present work was to establish a machine-learning-based algorithm to detect eyelid closure and smiling in patients with PFS by recording sEMG using surface electromyography of the auricular muscles. Sixteen patients (10 female, 6 male) with PFS were included. EMG acquisition of the anterior auricular muscle, superior auricular muscle, posterior auricular muscle, tragicus muscle, orbicularis oculi muscle, and orbicularis oris muscle was performed on both sides of the face during standardized eye closure and smiling tasks. Machine-learning EMG classification with a support vector machine allowed for the reliable detection of eye closure or smiling from the ear muscle recordings with clear distinction to other mimic expressions. These results show that the EMG of the auricular muscles in patients with PFS may contain enough information to detect facial expressions to trigger a future implant in a closed-loop system for electrostimulation to improve insufficient eye closure and smiling in patients with PFS. [ABSTRACT FROM AUTHOR]

Molecular excitons play a central role in processes of solar energy conversion, both natural and artificial. It is therefore no wonder that numerous experimental and theoretical investigations in the last decade, employing state-of-the-art spectroscopic techniques and computational methods, have been driven by the common aim to unravel exciton dynamics in multichromophoric systems. Theoretically, exciton (de)localization and transfer dynamics are most often modelled using either mixed quantum-classical approaches (e.g., trajectory surface hopping) or fully quantum mechanical treatments (either using model diabatic Hamiltonians or direct dynamics). Yet, the terms such as "exciton localization" or "exciton transfer" may bear different meanings in different works depending on the method in use (quantum-classical vs. fully quantum). Here, we relate different views on exciton (de)localization. For this purpose, we perform molecular surface hopping simulations on several tetracene dimers differing by a magnitude of exciton coupling and carry out quantum dynamical as well as surface hopping calculations on a relevant model system. The molecular surface hopping simulations are done using efficient long-range corrected time-dependent density functional tight binding electronic structure method, allowing us to gain insight into different regimes of exciton dynamics in the studied systems. [ABSTRACT FROM AUTHOR]

Herein we present a systematic study demonstrating to which extent exciton formation can amplify fluorescence based on a series of ethylene‐bridged oligo‐BODIPYs. A set of non‐ and weakly fluorescent BODIPY motifs was selected and transformed into discrete, chain‐like oligomers by linkage via a flexible ethylene tether. The prepared superstructures constitute excitonically active entities with non‐conjugated, Coulomb‐coupled oscillators. The non‐radiative deactivation channels of Internal Conversion (IC), also combined with an upstream reductive Photoelectron Transfer (rPET) and Intersystem Crossing (ISC) were addressed at the monomeric state and the evolution of fluorescence and (non‐)radiative decay rates studied along the oligomeric series. We demonstrate that a "masked" fluorescence can be fully reactivated irrespective of the imposed conformational rigidity. This work challenges the paradigm that a collective fluorescence enhancement is limited to sterically induced motional restrictions. [ABSTRACT FROM AUTHOR]

Herein we present a systematic study demonstrating to which extent exciton formation can amplify fluorescence based on a series of ethylene‐bridged oligo‐BODIPYs. A set of non‐ and weakly fluorescent BODIPY motifs was selected and transformed into discrete, chain‐like oligomers by linkage via a flexible ethylene tether. The prepared superstructures constitute excitonically active entities with non‐conjugated, Coulomb‐coupled oscillators. The non‐radiative deactivation channels of Internal Conversion (IC), also combined with an upstream reductive Photoelectron Transfer (rPET) and Intersystem Crossing (ISC) were addressed at the monomeric state and the evolution of fluorescence and (non‐)radiative decay rates studied along the oligomeric series. We demonstrate that a "masked" fluorescence can be fully reactivated irrespective of the imposed conformational rigidity. This work challenges the paradigm that a collective fluorescence enhancement is limited to sterically induced motional restrictions. [ABSTRACT FROM AUTHOR]

We investigated isolated 2-hydroxypyrene and its dimer in the gas phase by time- and frequency-resolved photoionisation with picosecond time-resolution. The experiments are supported by simulations that include an extensive conformational search based on the machine learning ANI-1ccx neural network potential combined with automatic structure classification using a data clustering algorithm. Vibrationally resolved spectra of the S1 ← S0 and S2 ← S0 transitions are reported which are in very good agreement with the simulated spectra at the TDDFT level. As expected from the molecular orbitals involved in the transitions, the red-shifts of the transitions are more pronounced for the S1 state compared to those of unsubstituted pyrene. While a ns-lifetime is observed for the S1 state, the lifetime decreases to 3 ps or less for the origin of the S2 state, indicating a strong interaction between the two states. For the dimer, a slightly V-shaped structure was computed, and intermolecular interactions are dominated by dispersion rather than hydrogen-bonding. The highest oscillator strength was computed for the transition to the S4 state, which deactivates within 4 ps to a lower-lying excited state. [ABSTRACT FROM AUTHOR]

Thermal loading induces modifications of the precipitation microstructure of Al–Si–Cu–Mg alloys. This study focuses on the effect of deformation on precipitation microstructure during thermomechanical loadings. Several specimens were thermomechanically cycled while others were exposed to the same thermal cycles without any mechanical loading. The nature and morphological characteristics of the precipitation microstructure of the thermomechanically cycled specimens are compared to those of the thermally aged ones, using transmission electron microscopy (TEM), in order to assess the effect of deformation on the precipitation microstructure and especially on the kinetics of precipitate growth. The absence of any significant effect of superimposed straining during thermal cycling is discussed. Implications for the prevision of yield strength degradation during service operation are briefly presented. [ABSTRACT FROM AUTHOR]

Cold extruded components are characterized by residual stresses, which originate from the experienced manufacturing process. For industrial applications, reproducibility and homogeneity of the final components are key aspects for an optimized quality control. Although striving to obtain identical deformation and surface conditions, fluctuation in the manufacturing parameters and contact shear conditions during the forming process may lead to variations of the spatial residual stress distribution in the final product. This could lead to a dependency of the residual stress measurement results on the relative axial and circumferential position on the sample. An attempt to examine this problem is made by the employment of design of experiments (DoE) methods. A statistical analysis of the residual stress results generated through X-Ray diffraction is performed. Additionally, the ability of cold extrusion processes to generate uniform stress states is analyzed on specimens of austenitic stainless steel 1.4404 and possible correlations with the pre-deformed condition are statistically examined. Moreover, the influence of the coating, consisting of oxalate and a MoS2 based lubricant, on the X-Ray diffraction measurements of the surface is investigated. [ABSTRACT FROM AUTHOR]

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The resulting tensile residual stresses on the surface of cold full-forward extruded parts are unfavorable for the fatigue life of these parts. The final stress state is determined by the combination of two process stages: forming and ejection. This is due to the fact that the workpiece undergoes a second plastic deformation after forming during the ejection from the die. So far, literature is focusing mainly on the identification of the parameters affecting the residual stresses during the first stage. In the present paper, the attention is drawn to the ejection phase during cold extrusion of workpieces made out of the austenitic stainless steel AISI 316 L. First of all, a system consisting of an active die is presented. This technology allows the control of the applied pre-stress on the die during the process. It is experimentally and numerically demonstrated that a significant shift of the residual stress state in the near-surface region can be achieved. Even compressive axial and tangential residual stresses can be induced in this area. Also the limits of this system are numerically investigated. It is observed that a different deformation mechanism occurs above a certain pre-stress level. Finally, an analytical model is created and observations are presented relatively to the mechanisms that influence the plastic deformation during ejection. [ABSTRACT FROM AUTHOR]

Copyright of Materialwissenschaft und Werkstoffechnik is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Materialwissenschaft und Werkstoffechnik is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

This study reports about the influence of the microstructure of electroplated Zn–Ni alloy coatings, especially the extent and characteristic of existing microcracks within, on hydrogen effusion characteristics at room temperature (RT) and 200 °C. For comparison, the behavior of an electroplated Zn coating was also investigated. The microstructures of the Zn and Zn–Ni coatings were examined by means of scanning electron microscope (SEM) and optical microscope (OM). These results were correlated with the hydrogen effusion profiles, which were determined by using a carrier gas hot extraction (CGHE) technique. In addition, a silver decoration method was applied to visualize the hydrogen effusion paths within the coatings. First both Zn–Ni electroplating processes exhibit less hydrogen absorption compared to Zn. In addition the microstructure of the Zn–Ni coatings, especially the characteristic and magnitude of the microcracks, significantly influences the hydrogen effusion characteristics. By using the silver decoration method according to (Schober in MTA 14:2440-2442, 1983) it could be proofed that for Zn–Ni hydrogen primary effuses along the microcracks and the interfaces of pustules within the coating. But the microcracks seem to promote the hydrogen effusion much more than the interfaces of the pustules. [ABSTRACT FROM AUTHOR]

Minipigs have been proposed as animal model to study the subcutaneous (SC) absorption of monoclonal antibodies (mAb), because they are more translatable to humans than other species. However, the minipig SC tissue structure differs markedly depending on its location. This study explored different SC administration sites for mAb SC administration, to explore which site translates best to humans. The study assessed the SC absorption of tocilizumab (Actemra®) following administration at several injection sites: Inguinal area, flank, caudal to the ear, and interscapular area, in comparison with an IV group. After SC administration, tocilizumab absorption was most rapid from the inguinal administration site, and slowest after administration behind the ear, with absorption from the other sites in between. Tocilizumab bioavailability was 98.6, 88.3, 74.1, and 86.3% after administration in inguinal area, flank, behind the ear, and interscapular area, as determined by non-compartmental analysis. Fitting of a single first-order absorption rate constant by compartmental analysis was dissatisfactory. A combined fitting of all data was done assuming two different kinds of SC depots, one undergoing fast absorption, the other undergoing a slower absorption. The split between these absorption depots differed across administration sites, with absorption from "fast depot" in inguinal area > flank > interscapular area > behind the ear. Comparisons with clinical data show that tocilizumab PK after SC administration behind the ear translates best to humans, considering both bioavailability and rate of absorption. Whether this translation from minipigs to humans is prototypic for other mAb remains to be confirmed. [ABSTRACT FROM AUTHOR]

Copyright of Materialwissenschaft und Werkstoffechnik is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The photophysics of a molecular triad consisting of a BODIPY dye and two pyrene chromophores attached in 2-position are investigated by steady state and fs-time resolved transient absorption spectroscopy as well as by field induced surface hopping (FISH) simulations. While the steady state measurements indicate moderate chromophore interactions within the triad, the time resolved measurements show upon pyrene excitation a delocalised excited state which localises onto the BODIPY chromophore with a time constant of 0.12 ps. This could either be interpreted as an internal conversion process within the excitonically coupled chromophores or as an energy transfer from the pyrenes to the BODIPY dye. The analysis of FISH-trajectories reveals an oscillatory behaviour where the excitation hops between the pyrene units and the BODIPY dye several times until finally they become localised on the BODIPY chromophore within 100 fs. This is accompanied by an ultrafast nonradiative relaxation within the excitonic manifold mediated by the nonadiabatic coupling. Averaging over an ensemble of trajectories allowed us to simulate the electronic state population dynamics and determine the time constants for the nonradiative transitions that mediate the ultrafast energy transfer and exciton localisation on BODIPY. [ABSTRACT FROM AUTHOR]

The present paper addresses the investigation of the evolution of the residual stresses (RS) under unidirectional cycling loading in cold formed parts. Through a basic three point bending process, the bare phenomena of relaxation were studied by excluding the disturbance of external factors, like friction or temperature gradients. Initially, samples of high strength fine grained steel S960QL (1.8933) with different geometries were manufactured, followed by a stress relief heat treatment. The samples were then bended with attentive process control to obtain a homogeneous stress state. X-Ray diffractometry (XRD) was employed for the experimental measurement of the axial residual stresses along a path in the center line of the specimens. The RS were also predicted through a finite element (FE) model with ABAQUS© using non-linear kinematic hardening. The bended samples were then subjected to further cyclic loading in the bending direction with two different amplitudes, i.e. complete elastic and partially plastic regime. The relaxation of the residual stresses was stepwise analyzed through X-Ray measurements and FE simulations. It was observed, that bending can be an efficient way to study the residual stresses stability during cyclic loading, as it allows the simultaneous examination of different loading situations. [ABSTRACT FROM AUTHOR]

Ataxia-telangiectasia (AT) is an autosomal recessive, multisystem disease causing cerebellar ataxia, mucocutaneous telangiectasias, immunodeficiency, and malignancies. A pilot study reported cognitive and behavioral manifestations characteristic of the cerebellar cognitive affective / Schmahmann syndrome (CCAS). We set out to test and further define these observations because a more comprehensive understanding of the spectrum of impairments in AT is essential for optimal management. Twenty patients (12 males; 9.86 ± 5.5 years, range 4.3 to 23.2) were grouped by age: AT-I (toddlers and preschoolers, n = 7, 4.3–5.9 years), AT-II (school children, n = 7, 5.9–9.8 years), AT-III (adolescents/young adults, n = 6, 12.6–23.2 years). Standard and experimental tests investigated executive, linguistic, visual-spatial, and affective/social-cognitive domains. Results were compared to standard norms and healthy controls. Cognitive changes in AT-I were limited to mild visual-spatial disorganization. Spatial deficits were greater in AT-II, with low average scores on executive function (auditory working memory), expressive language (vocabulary), academic abilities (math, spelling, reading), social cognition (affect recognition from faces), and emotional/psychological processing. Full Scale IQ scores were low average to borderline impaired. AT-III patients had the greatest level of deficits which were evident particularly in spatial skills, executive function (auditory working memory, sequencing, word/color interference, set-shifting, categorization errors, perseveration), academic achievement, social cognition (affect recognition from faces), and behavioral control. Full Scale IQ scores in this group fell in the impaired range, while language was borderline impaired for comprehension, and low average for expression. Cognitive deficits in AT at a young age are mild and limited to visual-spatial functions. More widespread cognitive difficulties emerge with age and disease progression, impacting executive function, spatial skills, affect, and social cognition. Linguistic processing remains mildly affected. Recognition of the CCAS in children with AT may facilitate therapeutic interventions to improve quality of life. [ABSTRACT FROM AUTHOR]

BACKGROUND: Sub-optimal breast feeding contributed a significant number of infants' death. Although breast feeding is universal in Ethiopia, the practice is not optimal. Hence, this study assessed the prevalence of sub-optimal breast feeding practice and its associated factors in rural communities of Hula District, Southern Ethiopia. METHODS: A community based cross-sectional study was conducted among 634 women with infants aged 6 to 12 months. Multistage sampling technique was employed to select study subjects. Interviewer administered structured questionnaire was used for data collection. Data were entered and analyzed by using SPSS version 20.0. Bivariate and multivariate logistic regression was used to identify predictors of delayed initiation of breastfeeding and non-exclusive breastfeeding. RESULTS: The prevalence of suboptimal breast feeding of infants was found to be 56.9%. Nearly half (49.4%) of the mothers delayed initiation of breast feeding, and 13.4% of the infants were fed breast non-exclusively. Having formal education [AOR: 1.74; 95% CI (1.17, 2.59)], family size < 5 [AOR=1.59; 95% CI (1.03, 2.45)], having one under five child [AOR=1.88; 95% CI (1.29, 2.75)], lower number of antenatal care visits [AOR= 2.40; 95% CI (1.68, 3.43)] and lack of counseling on breastfeeding [AOR= 1.69; 95% CI (1.19, 2.41)] were negatively associated with delayed initiation of breast feeding. Similarly, not attending formal education, low birth order and lack of knowledge about exclusive breastfeeding were also negatively associated with exclusive breastfeeding practice. CONCLUSION: In this study, sub-optimal breast feeding was found to be high. Delayed initiation and non-exclusive breastfeeding practices were major contributors to sub-optimal breast feeding. [ABSTRACT FROM AUTHOR]

Cerebellar cognitive affective syndrome (CCAS; Schmahmann's syndrome) is characterized by deficits in executive function, linguistic processing, spatial cognition and affect regulation. Diagnosis currently relies on detailed neuropsychological testing. The aim of this study was to develop an office or bedside cognitive screen to help identify CCAS in cerebellar patients. Secondary objectives were to evaluate whether available brief tests of mental function detect cognitive impairment in cerebellar patients, whether cognitive performance is different in patients with isolated cerebellar lesions versus complex cerebrocerebellar pathology and whether there are cognitive deficits that should raise red flags about extra-cerebellar pathology. Comprehensive standard neuropsychological tests, experimental measures and clinical rating scales were administered to 77 patients with cerebellar disease=36 isolated cerebellar degeneration or injury and 41 complex cerebrocerebellar pathology-and to healthy matched controls. Tests that differentiated patients from controls were used to develop a screening instrument that includes the cardinal elements of CCAS. We validated this new scale in a new cohort of 39 cerebellar patients and 55 healthy controls. We confirm the defining features of CCAS using neuropsychological measures. Deficits in executive function were most pronounced for working memory, mental flexibility and abstract reasoning. Language deficits included verb for noun generation and phonemic>semantic fluency. Visual spatial function was degraded in performance and interpretation of visual stimuli. Neuropsychiatric features included impairments in attentional control, emotional control, psychosis spectrum disorders and social skill set. From these results, we derived a 10-item scale providing total raw score, cut-offs for each test and pass/fail criteria that determined 'possible' (one test failed), 'probable' (two tests failed), and 'definite' CCAS (three tests failed). When applied to the exploratory cohort and administered to the validation cohort, the CCAS/Schmahmann scale identified sensitivity and selectivity, respectively as possible exploratory cohort: 85%/74%, validation cohort: 95%/78%; probable exploratory cohort: 58%/94%, validation cohort: 82%/93% and definite exploratory cohort: 48%/100%, validation cohort: 46%/100%. In patients in the exploratory cohort, Mini-Mental State Examination and Montreal Cognitive Assessment scores were within normal range. Complex cerebrocerebellar disease patients were impaired on similarities in comparison to isolated cerebellar disease. Inability to recall words from multiple choice occurred only in patients with extra-cerebellar disease. The CCAS/Schmahmann syndrome scale is useful for expedited clinical assessment of CCAS in patients with cerebellar disorders. [ABSTRACT FROM AUTHOR]

Develops a theoretical model according to which crystals formed in a glass-forming melt can exhibit a previously unreported growth behavior. Impact of the changes in concentration and dissolution on the rate of growth; Occurrence of competition between several processes that take place simultaneously in a nonequilibrium system.

The article discusses the identity theory of objects, names, or signs of objects. It refers to the name-view of identity, which rarely takes other opportunities. It explores some objections, the fertile and mutually compatible versions of an identity-theory, and the characterization of object-views from a different and more relevant angle.

The understanding of excimer formation in organic materials is of fundamental importance, since excimers profoundly influence their functional performance in applications such as light-harvesting, photovoltaics or organic electronics. We present a joint experimental and theoretical study of the ultrafast dynamics of excimer formation in the pyrene dimer in a supersonic jet, which is the archetype of an excimer forming system. We perform simulations of the nonadiabatic photodynamics in the frame of TDDFT that reveal two distinct excimer formation pathways in the gas-phase dimer. The first pathway involves local excited state relaxation close to the initial Franck–Condon geometry that is characterized by a strong excitation of the stacking coordinate exhibiting damped oscillations with a period of 350 fs that persist for several picoseconds. The second excimer forming pathway involves large amplitude oscillations along the parallel shift coordinate with a period of ≈900 fs that after intramolecular vibrational energy redistribution leads to the formation of a perfectly stacked dimer. The electronic relaxation within the excitonic manifold is mediated by the presence of intermolecular conical intersections formed between fully delocalized excitonic states. Such conical intersections may generally arise in stacked π-conjugated aggregates due to the interplay between the long-range and short-range electronic coupling. The simulations are supported by picosecond photoionization experiments in a supersonic jet that provide a time-constant for the excimer formation of around 6–7 ps, in good agreement with theory. Finally, in order to explore how the crystal environment influences the excimer formation dynamics we perform large scale QM/MM nonadiabatic dynamics simulations on a pyrene crystal in the framework of the long-range corrected tight-binding TDDFT. In contrast to the isolated dimer, the excimer formation in the crystal follows a single reaction pathway in which the initially excited parallel slip motion is strongly damped by the interaction with the surrounding molecules leading to the slow excimer stabilization on a picosecond time scale. [ABSTRACT FROM AUTHOR]

Emotion attribution (EA) from faces is key to social cognition, and deficits in perception of emotions from faces underlie neuropsychiatric disorders in which cerebellar pathology is reported. Here, we test the hypothesis that the cerebellum contributes to social cognition through EA from faces. We examined 57 patients with cerebellar disorders and 57 healthy controls. Thirty-one patients had complex cerebrocerebellar disease (complex cerebrocerebellar disease group (CD)); 26 had disease isolated to cerebellum (isolated cerebellar disease group (ID)). EA was measured with the Reading the Mind in the Eyes test (RMET), and informants were administered a novel questionnaire, the Cerebellar Neuropsychiatric Rating Scale (CNRS). EA was impaired in all patients (CD p < 0.001, ID p < 0.001). When analyzed for valence categories, both CD and ID missed more positive and negative stimuli. Positive targets produced the highest deficit (CD p < 0.001, ID p = 0.004). EA impairments correlated with CNRS measures of deficient social skills ( p < 0.05) and autism spectrum behaviors ( p < 0.005). Patients had difficulties with emotion regulation (CD p < 0.001, ID p < 0.001), autism spectrum behaviors (CD p < 0.049, ID p < 0.001), and psychosis spectrum symptoms (CD p < 0.021, ID p < 0.002). ID informants endorsed deficient social skills (CD p < 0.746, ID p < 0.003) and impaired attention regulation (CD p < 0.144, ID p < 0.001). Within the psychosis spectrum domain, CD patients were worse than controls for lack of empathy (CD p = 0.05; ID p = 0.49). Thus, patients with cerebellar damage were impaired on an EA task associated with deficient social skills and autism spectrum behaviors and experienced psychosocial difficulties on the CNRS. This has relevance for ataxias, the cerebellar cognitive affective/Schmahmann syndrome, and neuropsychiatric disorders with cerebellar pathology. [ABSTRACT FROM AUTHOR]

Aspergillus terreus, a saprophytic fungus, is recognized as an emerging pathogen responsible for various infections in human beings. However, bone and joint involvement is uncommon. We report a rare case of A. terreus spondylodiscitis in a 20-year-old male with a past history of recurrent, incompletely treated pulmonary tuberculosis. Clinical signs at the time of admission included cough, low-grade fever, general weakness and left-sided back pain. Histological examination of spinal biopsy samples revealed lesions of necrosis, granulomatous inflammation and septate hyphae with acute-angle branching. A. terreus was recovered from culture. The patient received antifungal therapy with voriconazole plus caspofungin and underwent surgical debridement. Further investigations revealed no cause of primary immunodeficiency such as chronic granulomatous disease, severe combined immunodeficiency syndrome or disorders of the IL-12/IFNγ signaling pathway. Moreover, HIV serological tests resulted negative and the patient was not under immunosuppressive therapy. Unfortunately, owing to precarity and medication non-adherence, vertebral sequelae occurred. This new report emphasizes the need to consider a fungal infection in patients with spondylodiscitis, regardless of the immune status. [ABSTRACT FROM AUTHOR]

In order to implement process analytical technology in beer manufacturing, an ultrasound-based in-line sensor was developed which is capable to determine sound velocity and density via the multiple reflection method. Based on a systematic study of the ternary system water-maltose-ethanol, two models were established to estimate the critical process parameters: sugar and ethanol mass fraction. The sound velocity-based model showed unreasonable high errors although temperature variations and deviations due to dissolved CO2 were corrected. In contrast, the sound velocity-density-temperature model provided an average root mean square error of 0.53%g/g sugar and 0.26%g/g ethanol content for the main fermentation. Method, sensor and model showed the capability to capture the process signature which may be related to product and process quality. [ABSTRACT FROM AUTHOR]

Intranasal trigeminal sensations are important in everyday life of human beings, as they play a governing role in protecting the airways from harm. Trigeminal sensations arise from the binding of a ligand to various sub-types of transient receptor potential (TRP) channels located on mucosal branches of the trigeminal nerve. Which underlying neural networks are involved in the processing of various trigeminal inputs is still unknown. To target this unresolved question fourteen healthy human subjects were investigated by completing three functional magnetic resonance imaging (fMRI) scanning sessions during which three trigeminal substances, activating varying sub-types of chemoreceptors and evoking different sensations in the nose were presented: CO2, menthol and cinnamaldehyde. We identified similar functional networks responding to all stimuli: an olfactory network, a somatosensory network and an integrative network. The processing pathway of all three stimulants was represented by the same functional networks, although CO2 evokes painful but virtually odorless sensations, and the two other stimulants, menthol and cinnamaldehyde are perceived as mostly non painful with a clear olfactory percept. Therefore, our results suggest a common central processing pathway for trigeminal information regardless of the trigeminal chemoreceptor and sensation type. [ABSTRACT FROM AUTHOR]

The cerebellar cognitive affective syndrome (CCAS) includes disruption of linguistic processing such as verbal fluency, verbal working memory, grammar, and speech perception. We set out to examine linguistic capabilities in patients with cerebellar lesions to determine which domains are spared and which impaired and to evaluate the underlying cognitive structure of these deficits. Forty-four patients with cerebellar disease were compared to 40 healthy controls on the Oral Sentence Production Test (OSPT) which assesses production of sentences with correct syntactic structure and semantic quality. Twenty-five of these cerebellar patients and 25 controls received the Test of Language Competence-Expanded (TLC-E) that assesses metalinguistic ability. The OSPT failed to reveal differences between patients and controls. In contrast, all cerebellar patients were impaired on each of the four TLC-E subtests. Differences between isolated cerebellar and complex cerebrocerebellar patients were nonsignificant. These results confirm and extend prior observations of the TLC-E in patients with cerebellar lesions and suggest three separate but related language impairments following cerebellar dysfunction: (1) disruption in automatic adjustment of intact grammatical and semantic abilities to a linguistic context in sentence production, (2) disruption in automatic adjustment to a linguistic context in sentence interpretation, and (3) disruption of cognitive processes essential for linguistic skills, such as analysis and sequential logical reasoning. These findings are consistent with the unifying framework of the universal cerebellar transform and the dysmetria of thought theory and provide new insights into the nature of the cognitive impairments in patients with the CCAS. [ABSTRACT FROM AUTHOR]

Purpose -- This paper aims to develop a set of process parameters tailored for lattice structures and test them against standard process (SP) parameters. Selective laser melting (SLM) is a commonly known and established additive manufacturing technique and is a key technology in generating intricately shaped lattice structures. However, SP parameters used in this technology have building time and accuracy disadvantages for structures with a low area-to-perimeter ratio, such as thin struts. Design/methodology/approach -- In this research work, body-centred cubic structure specimens are manufactured using adapted process parameters. Central to the adapted process parameters is the positioning of the laser beam, the scan strategy and the linear energy density. The specimens are analysed with X-ray micro-computed tomography for dimensional accuracy. The final assessment is a comparison between specimens manufactured using adapted process parameters and those using SP parameters. Findings -- Standard parameters for lattice structures lead to a significant shift from the nominal geometry. An extensive manufacturing and computation time due to several exposure patterns (e.g. pre-contours, post-contours) was observed. The tailored process parameters developed had good dimensional accuracy, reproducible results and improved manufacturing performance. Research limitations/implications -- The results are based on a distinctive geometry of the lattice structure and a specific material. Future research should be extended to other geometries and materials. Practical implications -- Optimisation of process parameters for the part geometry is a critical factor in improving dimensional accuracy and performance of SLM processes. Originality/value -- This study demonstrates how application-tailored process parameters can lead to superior performance and improved dimensional accuracy. The results can be transferred to other lattice structure designs and materials. [ABSTRACT FROM AUTHOR]