Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3 .

The LaTiO 3 perovskite (where Ti is in a d1 state) is investigated by using an all electron Gaussian basis and many functionals, ranging from pure GGA (PBE), to hybrids (full range, B3LYP and PBE0, and range separated, HSE06) to Hartree Fock. Recently, Varignon et al. (Phys. Rev. Res 1, 033131, 2019), showed that, when GGA+U or HSE06 are used, a metallic solution and fractional occupancy of the t 2 g subshell are obtained. Here, it is shown that when a full range hybrid functional is used, an integer occupancy is obtained, as suggested by the Jahn-Teller theorem. When the exact exchange percentage varies from 0 to 100, the system is insulating when it exceeds 20. By reducing progressively the symmetry from cubic down to orthorhombic, the relative importance of the Jahn-Teller deformation and of the rotation of the octahedra is explored.

Synthetic anti-endotoxin peptides interfere with Gram-positive and Gram-negative bacteria, their adhesion and biofilm formation on titanium.

AIMS: Implant-associated infections arise from the formation of bacterial biofilms, which are difficult to be treated with conventional antibiotics. Therefore, there is a need for new implant functionalizations, which inhibit biofilm formation. The aim of the present study was to characterize the effect of synthetic peptides to assess their applicability for this purpose. METHODS AND RESULTS: Two synthetic anti-endotoxin peptides, Pep19-2.5 and Pep19-4LF (Aspidasept I and II) were tested against both Gram-positive (Staphylococcus aureus and Streptococcus oralis) and Gram-negative (Pseudomonas aeruginosa and Aggregatibacter actinomycetemcomitans) bacteria associated with implant infections. Their activity was evaluated against different states of biofilm formation on the implant material titanium using CFU, live/dead fluorescence staining and confocal microscopy. Both peptides inhibited planktonic bacteria growth, impacted initial bacterial adhesion, reduced biofilm volume and increased the proportion of dead cells. Additionally, cytotoxicity analyses showed that neither peptide harmed human gingival fibroblasts nor osteoblasts at lower concentrations. CONCLUSION: A concentration-dependent antibacterial activity of both peptides against biofilms of four clinically relevant bacteria could be demonstrated. SIGNIFICANCE AND IMPACT OF THE STUDY: The results of this study serve as a promising basis for the improvement of these peptides in order to finally achieve a peptide-equipped antibacterial implant surface.

Temperature dependence of Raman spectra and first principles study of NiMn2O4 magnetic spinel oxide thin films. Application in efficient photocatalytic removal of RhB and MB dyes.

Magnetic spinel oxide NiMn2O4 thin films were grown on glass substrates using the spray pyrolysis deposition technique at 350 °C. First, structural optimization, electronic structure and vibrational properties were obtained for NiMn2O4 by density functional theory (DFT) with an all electron basis set and the hybrid functional B3LYP implemented in the CRYSTAL14 code. Our DFT results show good agreement with previous experimental and theoretical data. Second, Raman spectra of as-prepared thin films have been measured over the temperature range from 100 K to 620 K. We report on the temperature dependence of their dominant first-order scattering F2g and A1g phonons modes. The phonon dynamic behavior is well described by a model taking into account explicit lattice anharmonicity associated to both cubic and quartic phonon decay processes and thermal expansion related quasiharmonicity. Finally, the photocatalytic activities of the obtained thin films were evaluated through the photocatalytic degradation of Rhodamine B (RhB) and methylene blue (MB) solutions under solar light irradiation as a function of time. All the results indicate that NiMn2O4 thin film can be used as a potential solar-light-driven photocatalyst.

A genome-wide association study for left-sided displacement of the abomasum using a high-density single nucleotide polymorphism array.

Left-sided displacement of the abomasum (LDA) is a frequent disease in dairy cattle causing significant financial losses for dairy farmers. Heritability (h2) of this complex disease was estimated at up to 0.5 in German Holstein (GH) cattle. Using the Bovine High Density BeadChip (Illumina Inc., San Diego, CA) comprising 588,753 single nucleotide polymorphisms (SNP) after quality control for 126 LDA cases and 280 population-based controls, we used a mixed linear model analysis in a genome-wide association study (GWAS). We identified 6 genomic regions for LDA on bovine chromosomes 2, 8, 13, 20, 24, and X that were significantly associated with LDA. Each of these regions was covered by 4 to 12 LDA-associated SNP. Single SNP within these regions explained up to 7.3% of the phenotypic variance. An independent sample of 1,554 GH cows, including 539 controls and 1,015 cases, were genotyped for 8 SNP highly associated with LDA on Bos taurus autosomes (BTA) 2, 8, 13, and 24, as well as 6 SNP located in previously identified LDA regions on BTA1, 5, 11, and 27 using competitive allele-specific PCR genotyping technology (KASP). The analysis using the KASP genotypes confirmed LDA-associated loci on BTA2, 8, 13, and 27. These genomic regions may contribute to the susceptibility to LDA in Holstein cows and may harbor functional variants for LDA.

Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets.

A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical Crystal program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements.

Small volume resuscitation with hypertonic sodium chloride solution in cattle undergoing surgical correction of abomasal volvulus.

A randomized clinical trial was conducted to compare the efficacy of rapid intravenous (IV) infusion of a 7.2% hypertonic saline solution with that of continuous application of an isotonic solution in stabilizing the circulation of cows with abomasal volvulus. Cattle treated with hypertonic saline had a significantly greater reduction in volume deficit within the first 10 min of therapy than cows treated with isotonic saline (from 5.9 ± 4.8 to 2.1 ± 4.4 L/100 kg vs. 7.0 ± 4.5 to 4.9 ± 3.8 L/100 kg, respectively). The central venous pressure (CVP) of the cows given the hypertonic saline rose within the first 10 min of therapy from 7.3 ± 3.5 to 10.8 ± 3.4 cm H2O, while the CVP of the cattle treated with isotonic saline did not increase significantly during this time. Sixty minutes after the start of the infusion, the CVP of the isotonic group was still significantly lower than that of the hypertonic group (9.5 ± 2.1 vs. 10.3 ± 3.3 cm H2O, respectively). Within the first 60 min, the base excess decreased from 5.5 ± 6.9 to 4.7 ± 6.2 mmol/L in the hypertonic group whereas it increased from 5.6 ± 5.7 to 6.8 ± 5.4 mmol/L in the isotonic group. These results suggest that for cows with abomasal volvulus, IV therapy with hypertonic saline may improve the haemodynamic and circulatory situation considerably faster and more effectively than continuous infusion with isotonic saline.

Preoperative quality of life and surgical outcomes in gynecologic oncology patients: a new predictor of operative risk?

OBJECTIVE: Quality of life (QoL) for women with gynecologic malignancies is predictive of chemotherapy related toxicity and overall survival but has not been studied in relation to surgical outcomes and hospital readmissions. Our goal was to evaluate the association between baseline, pre-operative QoL measures and 30-day post-operative morbidity and health resource utilization by gynecologic oncology patients. METHODS: We analyzed prospectively collected survey data from an institution-wide cohort study. Patients were enrolled from 8/2012 to 6/2013 and medical record data was abstracted (demographics, comorbid conditions, and operative outcomes). Responses from several validated health-related QoL instruments were collected. Bivariate tests and multivariable linear and logistic regression models were used to evaluate factors associated with QoL scores. RESULTS: Of 182 women with suspected gynecologic malignancies, 152 (84%) were surveyed pre-operatively and 148 (81%) underwent surgery. Uterine (94; 63.5%), ovarian (26; 17.5%), cervical (15; 10%), vulvar/vaginal (8; 5.4%), and other (5; 3.4%) cancers were represented. There were 37 (25%) cases of postoperative morbidity (PM), 18 (12%) unplanned ER visits, 9(6%) unplanned clinic visits, and 17 (11.5%) hospital readmissions (HR) within 30days of surgery. On adjusted analysis, lower functional well-being scores resulted in increased odds of PM (OR 1.07, 95%CI 1.01-.1.21) and HR (OR 1.11, 95%CI 1.03-1.19). A subjective global assessment score was also strongly associated with HR (OR 1.89, 95%CI 1.14, 3.16). CONCLUSION: Lower pre-operative QoL scores are significantly associated with post-operative morbidity and hospital readmission in gynecologic cancer patients. This relationship may be a novel indicator of operative risk.

Flow cytometric detection of Mycobacterium avium subsp. paratuberculosis-specific antibodies in experimentally infected and naturally exposed calves.

A desirable test to diagnose infections with Mycobacterium avium subsp. paratuberculosis facilitates identification of infected cattle prior to the state of M. avium subsp. paratuberculosis shedding. This study aimed at adjusting a flow cytometry (FC)-based assay, using intact M. avium subsp. paratuberculosis bacteria as the antigen, for diagnosis of M. avium subsp. paratuberculosis infections in calves. Serum samples were collected from experimentally infected (n = 12) and naturally exposed (n = 32) calves. Samples from five calves from positive dams were analyzed to determine the dynamics of maternal antibodies. Samples from adult cattle with defined infection status served as the standard (18 M. avium subsp. paratuberculosis shedders, 22 M. avium subsp. paratuberculosis free). After preadsorption with Mycobacterium phlei, sera were incubated with M. avium subsp. paratuberculosis and M. avium subsp. avium bacterial suspensions, respectively, followed by the separate detection of bovine IgG, IgG1, IgG2, and IgM attached to the bacterial surface. M. avium subsp. paratuberculosis-specific sample/positive (S/P) ratios were compared to enzyme-linked immunosorbent assay (ELISA) S/P ratios. In adult cattle, the FC assay for IgG1 had a sensitivity of 78% at a specificity of 100%. Maternally acquired antibodies could be detected in calves up to 121 days of life. While all but two sera taken at day 100 ± 10 postnatum from naturally exposed calves tested negative, elevated S/P ratios (IgG and IgG1) became detectable from 44 and 46 weeks postinoculation onwards in two calves infected experimentally. Even with the optimized FC assay, M. avium subsp. paratuberculosis-specific antibodies can only occasionally be detected in infected calves less than 12 months of age. The failure to detect such antibodies apparently reflects the distinct immunobiology of M. avium subsp. paratuberculosis infections rather than methodological constraints.

Genome-wide association analysis identifies loci for left-sided displacement of the abomasum in German Holstein cattle.

Left-sided displacement of the abomasum (LDA) is one of the most common disorders of the digestive system in many dairy breeds and particularly in Holstein dairy cows. We performed a genome-wide association study for 854 German Holstein cows, including 225 cases and 629 controls. All cows were genotyped using the Illumina Bovine SNP50 BeadChip (Illumina Inc., San Diego, CA). After quality control of genotypes, a total of 36,226 informative single nucleotide polymorphisms (SNP) were left for analysis. We used a mixed linear model approach for a genome-wide association study of LDA. In total, 36 SNP located on 17 bovine (Bos taurus) chromosomes (BTA) showed associations with LDA at nominal -log10P-values >3.0. Two of these SNP, located on BTA11 at 46.70 Mb and BTA20 at 16.67 Mb, showed genome-wide significant associations with LDA at -log10P-values >4.6. Pathway analyses indicated genes involved in calcium metabolism and insulin-dependent diabetes mellitus to be factors in the pathogenesis of LDA in German Holstein cows.

Structure prediction of binary pernitride MN2 compounds (M=Ca, Sr, Ba, La, and Ti).

Metal-pernitride compounds belong to a class of chemical systems in which both the complex ions and the non-bonding electrons may play roles in the formation of their modified crystalline structures. To investigate this issue, the energy landscapes of pernitrides of metals with different maximum valence (M=Ca, Sr, Ba, La, and Ti) were globally explored on the ab initio level at standard and high pressures, thereby yielding possible (meta)stable modifications in these systems together with information on how the landscape changed as function of the valence of the metal cation. For all of the systems in which no compounds had been synthesized so far, we predicted the existence of kinetically stable modifications that should, in principle, be experimentally accessible. In particular, TiN2 should crystallize in a new structure type, TiN2-I.

Transcription of genes in the biosynthetic pathway for fumonisin mycotoxins is epigenetically and differentially regulated in the fungal maize pathogen Fusarium verticillioides.

When the fungal pathogen Gibberella moniliformis (anamorph, Fusarium verticillioides) colonizes maize and maize-based products, it produces class B fumonisin (FB) mycotoxins, which are a significant threat to human and animal health. FB biosynthetic enzymes and accessory proteins are encoded by a set of clustered and cotranscribed genes collectively named FUM, whose molecular regulation is beginning to be unraveled by researchers. FB accumulation correlates with the amount of transcripts from the key FUM genes, FUM1, FUM21, and FUM8. In fungi in general, gene expression is often partially controlled at the chromatin level in secondary metabolism; when this is the case, the deacetylation and acetylation (and other posttranslational modifications) of histones are usually crucial in the regulation of transcription. To assess whether epigenetic factors regulate the FB pathway, we monitored FB production and FUM1, FUM21, and FUM8 expression in the presence of a histone deacetylase inhibitor and verified by chromatin immunoprecipitation the relative degree of histone acetylation in the promoter regions of FUM1, FUM21, and FUM8 under FB-inducing and noninducing conditions. Moreover, we generated transgenic F. verticillioides strains expressing GFP under the control of the FUM1 promoter to determine whether its strength under FB-inducing and noninducing conditions was influenced by its location in the genome. Our results indicate a clear and differential role for chromatin remodeling in the regulation of FUM genes. This epigenetic regulation can be attained through the modulation of histone acetylation at the level of the promoter regions of the key biosynthetic genes FUM1 and FUM21, but less so for FUM8.

Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4).

We explore the energy landscape of (MgF(2))(3) on both the empirical and ab initio level using the threshold algorithm. In order to determine the energy landscape and the dynamics of the trimer we investigate not only the stable isomers but also the barriers separating these isomers. Furthermore, we study the probability flows in order to estimate the stability of all the isomers found. We find that there is reasonable qualitative agreement between the ab initio and empirical potential, and important features such as sub-basins and energetic barriers follow similar trends. However, we observe that the energies are systematically different for the less compact clusters, when comparing empirical and ab initio energies. Since the underlying motivation of this work is to identify the possible clusters present in the gas phase during a low-temperature atom beam deposition synthesis of MgF(2), we employ the same procedure to additionally investigate the energy landscape of the tetramer. For this case, however, we use only the empirical potential.

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4.

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombic unit cell (28 atoms in the primitive cell, Pbmn space group), is investigated by using the periodic ab initio CRYSTAL09 code and an all-electron Gaussian-type basis set. The transverse optical (TO) branches of the 35 IR active modes are evaluated at the equilibrium geometry together with the oscillator strengths and the high-frequency dielectric tensor ϵ(∞) . These quantities are essential to compute the dielectric function ϵ(ν), and then the reflectance spectrum R(ν), which is compared with experiment. It turns out that hybrid functionals perform better than LDA and GGA, in general; that B3LYP overperforms WC1LYP and, in turn, PBE0; that PBESOL is better than PBE; that LDA is the worst performing functional among the six under study.

Global exploration of the enthalpy landscape of calcium carbide.

The enthalpy landscape of CaC(2) was investigated on the ab initio level, and possible (meta)stable structures are predicted. Simulated annealing was used as a global exploration method for the determination of the local minima on the enthalpy landscapes, where the only information supplied was the number of atoms per unit cell. Subsequently, the structure candidates found were locally optimized. At all stages of the search, the energy calculations were performed on the ab initio level. Furthermore, we investigated the enthalpies of different modifications as a function of pressure, and we found that, at a transition pressure of about 30 GPa, CaC(2) should transform from a 6-fold coordinated structure resembling a rock-salt structure to an 8-fold coordinated one similar to the CsCl structure. At standard pressure, two new energetically low-lying (metastable) structures were found, and at high pressure an additional new metastable structure was also predicted to be capable of existence.

Ab initio energy landscape of LiF clusters.

A global search for possible LiF cluster structures is performed up to (LiF)(8). The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster (LiF)(4), again on the ab initio level, and the corresponding tree graph is obtained.

Mapping quantitative trait Loci for left-sided displacement of the abomasum in German Holstein dairy cows.

A whole-genome scan using an affected paternal half-sib design was utilized to detect quantitative trait loci (QTL) for left-sided displaced abomasum (LDA) in German Holsteins. A total of 360 animals from 14 paternal half-sib families were genotyped, for a total of 306 polymorphic microsatellites. For a whole-genome scan, 221 markers were equally distributed over all 29 bovine autosomes, with an average distance of 13.7 cM. For fine-mapping, a total of 85 additional microsatellites were used. We identified genome-wide significant QTL on Bos taurus autosome (BTA) 1 (54.6 to 58.3 cM) and on BTA3 (5.9 cM). Furthermore, 3 chromosome-wide significant QTL were located on bovine chromosomes 21, 23, and 24. In addition, we found 11 QTL that cosegregated in grandsire families but that were not significant in the across-family analysis. These QTL were located on BTA5, 6, 10, 12, 15, 16, 17, 19, 23, and 26. This study is the first report on QTL for LDA and is a first step toward identifying single nucleotide polymorphisms for LDA-QTL.

Evidence for itineracy in the anticipated Kondo insulator FeSi: a quantitative determination of the band renormalization.

A comparison of high-resolution, angle-resolved photoemission spectroscopy (ARPES) data with ab initio band-structure calculations by density functional theory for the anticipated Kondo insulator FeSi shows that the experimental dispersions can quantitatively be described by an itinerant behavior provided that an appropriate self-energy correction is included, whose real part describes the band renormalization due to interactions of the Fe 3d electrons. The imaginary part of the self-energy, on the other hand, determines the linewidth of the quasiparticle peaks in the ARPES data. We use a model self-energy which consistently describes both the renormalized single-particle dispersion and the energy-dependent linewidth of the Fe 3d bands. These results are clear evidence that FeSi is an itinerant semiconductor whose properties can be explained without a local Kondo-like interaction.

[Gender- and age-specific aspects of assistance need in caregivers of stroke patients: results from a qualitative panel study]. / Geschlechts- und altersspezifische Aspekte des Hilfebedarfs bei Angehörigen von Schlaganfallpatienten - Ergebnisse einer qualitativen Längsschnittstudie.

AIM: The present study aimed at investigating the need for professional assistance in carers of stroke patients who do not require a therapeutic group intervention; and furthermore, how this need for assistance is changing in the course of rehabilitation. METHOD: Ten highly burdened spouses of stroke survivors were interviewed twice in the framework of a qualitative panel study. In-depth interviews concerning subjective burden and assistance requirements were carried out and analyzed using Grounded Theory coding procedures. RESULTS: The evaluation of the interview data showed that the relatives' needs for assistance change in the course of rehabilitation, and feature gender- and age-specific differences. Assistance needs persist in the medium and long term, with qualitative diversifications: During the in-patient rehabilitation period, carers request mainly illness-related information, whereas emotional assistance is rarely desired. This is different during the out-patient rehabilitation period: While the desire for further information decreases, the need for emotional assistance (e. g.disburdening counselling) increasingly comes to the fore. Women much more often desire professional assistance than men. DISCUSSION: When designing and offering professional assistance for caregivers of stroke patients, gender- and age-specific aspects should be taken into account, as well as the medium- and long-term changes in assistance need.