205 research outputs found
Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast
The effective vibrational density of states (VDOS) has been derived from inelastic neutron-scattering data, for isotopically substituted Si O 18 2 and Si O 16 2 glasses, to gain information about the relative contribution to the Si and O partial VDOS. This is a necessary point of comparison for vibrational mode analyses of molecular-dynamics models. The mass contrast has led to a measurable shift between vibrational mode frequencies in the effective VDOS of Si O 18 2 and Si O 16 2, which is well reproduced in an ab initio simulation. The vibrational band centered at 100.2 meV is confirmed to have significantly lower contribution from the oxygen partial VDOS, than the higher (150.3 and 135.8 meV) and lower energy bands (53.3 meV)
On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)
Vegetation diversity on coal mine spoil heaps-how important is the texture of the soil substrate?
© 2019, The Author(s). The relationship between the size of the particle fractions of the soil substrate and the diversity of the spontaneously developing vegetation was investigated on coal mine spoil heaps in Upper Silesia (Southern Poland). The analyses were based on 2567 research plots of developed spontaneous vegetation and their associated soil substrate samples collected from 112 coal mine spoil heaps. For each research plot the prevailing particle size fraction was determined (stones, gravel, sand, silt), the species composition and abundance was recorded and the species richness (S), Shannon-Wiener diversity index (HâČ), Simpson (C) and Evenness (E) indices were used to determine species diversity. From a total of 119 research plots (in all particle size fraction categories), the values of 15 physicochemical properties (pH, electrical conductivity, water holding capacity, moisture, carbon content, total N, available P, Mg and exchange cations Ca, Mg, K, Na, fine particles (%), gravel (%), stone (%)) were obtained to asses their impact on the floristic composition of vegetation patches using Canonical Correspondence Analysis (CCA). Additionally, functional traits of the dominant species of each vegetation patch (life forms, life strategies and socio-ecological groups), were selected to analyse their relation to substrate texture. It was shown that the highest species richness and the highest values for Shannon-Wiener diversity index, as well as Simpson and Evenness indices, were obtained in plots formed on stones. Moreover, the greatest variation in the participation of species representing different habitats, life forms, and life strategies was found on gravelly substrates. Contrary to our expectations, the vegetation diversity (in terms of both species and their functional traits) was not highest in habitats with a high composition of fine size particles.Published versio
Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)
FWN â Publicaties zonder aanstelling Universiteit Leide
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Quantum ESPRESSO is an integrated suite of computer codes for
electronic-structure calculations and materials modeling, based on
density-functional theory, plane waves, and pseudopotentials (norm-conserving,
ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn
Source Package for Research in Electronic Structure, Simulation, and
Optimization". It is freely available to researchers around the world under the
terms of the GNU General Public License. Quantum ESPRESSO builds upon
newly-restructured electronic-structure codes that have been developed and
tested by some of the original authors of novel electronic-structure algorithms
and applied in the last twenty years by some of the leading materials modeling
groups worldwide. Innovation and efficiency are still its main focus, with
special attention paid to massively-parallel architectures, and a great effort
being devoted to user friendliness. Quantum ESPRESSO is evolving towards a
distribution of independent and inter-operable codes in the spirit of an
open-source project, where researchers active in the field of
electronic-structure calculations are encouraged to participate in the project
by contributing their own codes or by implementing their own ideas into
existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte
Patient-Reported Ocular Disorders and Symptoms in Adults with Moderate-to-Severe Atopic Dermatitis: Screening and Baseline Survey Data from a Clinical Trial
Introduction: Patients with atopic dermatitis
(AD) have a greater risk of conjunctivitis and
other ocular surface disorders than the general
population. We evaluated the burden of ocular
surface disorders and related symptoms prior to
treatment initiation in adults with moderate-tosevere AD.
Methods: Patients were enrolled in a randomized, placebo-controlled, double-blinded,
phase 3 trial of dupilumab administered with
concomitant topical corticosteroids. At the
beginning of the screening period, all enrolled
patients completed a survey of ocular disorder
diagnoses received in the past year; at baseline,
patients completed a survey of frequency and
severity of ocular symptoms (discomfort, itching, redness, and tearing) experienced in the
past month.
Results: A total of 712 of 740 patients enrolled
in the trial provided responses to the survey. At
screening, 286 of 740 patients (38.6%) reported
having at least one ocular disorder in the past
year. At baseline, 499 of 712 respondents
(70.1%) reported having at least one symptom
within the past month. Of these patients, 4.4%,
6.0%, 5.5%, and 4.4%, respectively, reported
h
Dupilumab demonstrates rapid and consistent improvement in extent and signs of atopic dermatitis across all anatomical regions in pediatric patients 6 years of age and older
Introduction
In phase III trials in adolescents and children with atopic dermatitis (AD), dupilumab significantly decreased global disease severity. However, the effects of dupilumab on the extent and signs of AD across different anatomical regions were not reported. Here we characterize the efficacy of dupilumab in improving the extent and signs of AD across four different anatomical regions in children and adolescents.
Methods
A post hoc subset analysis was performed using data from two randomized, double-blind, placebo-controlled, international multicenter, phase III trials of dupilumab therapy in adolescents agedââ„â12 toâ<â18 years with moderate-to-severe AD and children agedââ„â6 toâ<â12 years with severe AD. Endpoints included mean percentage change in Eczema Area and Severity Index (EASI) signs (erythema, edema/papulation, excoriation, lichenification) and extent of AD (measured by percentage of body surface area [% BSA] involvement) from baseline to week 16 across four anatomical regions (head and neck, trunk, upper extremities, lower extremities).
Results
Dupilumab improved both the extent and severity of AD signs across the four anatomical regions. Improvements were shown to be similar across the four anatomical regions for % BSA involvement and for reduction in EASI signs. Improvements in all signs were seen early, within the first 4 weeks of treatment, and were sustained through week 16, across all regions.
Conclusions
In pediatric patients 6 years of age and older, treatment with dupilumab resulted in rapid and consistent improvement in the extent and signs of AD across all anatomical regions.
ClinicalTrials.gov Identifiers
LIBERTY AD ADOL (NCT03054428) and LIBERTY AD PEDS (NCT03345914)
Effects of Trichoderma harzianum on Photosynthetic Characteristics and Fruit Quality of Tomato Plants
The beneficial role of fungi from the Trichoderma genus and its secondary metabolites in promoting plant growth, uptake and use efficiency of macronutrients and oligo/microânutrients, activation of plant secondary metabolism and plant protection from diseases makes it interesting for application in environmentally friendly agriculture. However, the literature data on the effect of Trichoderma inoculation on tomato fruit quality is scarce. Commercially used tomato cultivars were chosen in combination with indigenous Trichodrema species previously characterized on molecular and biochemical level, to investigate the effect of Trichoderma on photosynthetic characteristics and fruit quality of plants grown in organic system of production. Examined cultivars differed in the majority of examined parameters. Response of cultivar GruĆŸanski zlatni to Tricho-derma application was more significant. As a consequence of increased epidermal flavonols and decreased chlorophyll, the nitrogen balance index in leaves has decreased, indicating a shift from primary to secondary metabolism. The quality of its fruit was altered in the sense of increased total flavonoids content, decreased starch, increased Bioaccumulation Index (BI) for Fe and Cr, and decreased BI for heavy metals Ni and Pb. Higher expression of swolenin gene in tomato roots of more responsive tomato cultivar indicates better root colonization, which correlates with observed positive effects of Trichodrema
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracyâcost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-BetheâSalpeter methods, second-order MĂžllerâPlesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLEâs functionality, including excited-state methods, RPA and Greenâs function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLEâs current licensing, distribution, and support model are discussed, and an overview of TURBOMOLEâs development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted
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