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PubMed Journals Articles About "Defect Driven Spin State Transition Existence Half Metallicity" RSS

13:24 EDT 21st July 2019 | BioPortfolio

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Showing "Defect driven spin state transition existence half metallicity" PubMed Articles 1–25 of 17,000+

Waimānalo Pono Research Hui: A Community-Academic Partnership to Promote Native Hawaiian Wellness through Culturally Grounded and Community-Driven Research and Programming.

Although Hawai'i is often portrayed as an idyllic paradise and is recognized as one of the healthiest States in the United States, pervasive health disparities exist among Native Hawaiians. Similar to other indigenous populations across the globe, these disparities are linked to unjust social and economic policies rooted in colonization and historical trauma. Western-centric efforts to address these disparities have yielded limited results. Consequently, indigenous frameworks to decolonize western-centric r...


Safely surrendered infants in Los Angeles County: A medically vulnerable population.

As a means to provide safety for a population at great risk of harm through abandonment, every state in the United States now has laws and practices for the safe relinquishment of newborns and infants. However, there is no national database tracking the population of infants surrendered through such programs, and few states monitor these numbers. The primary aim of this study was therefore to examine the descriptive characteristics of infants who have been safely surrendered in a large, socio-economically d...

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor.

A full implementation of the analytical stress tensor for periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. It is the extension of the implementation of analytical energy gradients (Lazarski et al., Journal of Computational Chemistry 2016, 37, 2518-2526) to the stress tensor for the purpose of optimization of lattice vectors. Its key component is the efficient calculation of the Coulomb c...


A Germylene Supported by Two 2-Pyrrolylphosphane Groups as Precursor to PGeP Pincer Square-Planar Group 10 Metal(II) and T-Shaped Gold(I) Complexes.

An efficient synthesis of 2-ditertbutylphosphanylmethylpyrrole (HpyrmPtBu2), by reacting 2-dimethylaminomethylpyrrole (HpyrmNMe2) with tBu2PH at 135 oC in the absence of any solvent, has allowed the preparation of the new PGeP germylene Ge(pyrmPtBu2)2 (1), by treating GeCl2(dioxane) with LipyrmPtBu2, in which the Ge atom is stabilized by intramolecular interactions with one (solid state) or both (solution) of its phosphane groups. Reactions of germylene 1 with Group 10 metal dichlorido complexes containing ...

The Chiral Twist-Bend Nematic Phase (N*TB).

The twist-bend nematic, NTB, phase has been observed for chiral material in which chirality is introduced through a branched 2-methylbutyl terminal tail. The chiral twist-bend nematic phase, N*TB, is completely miscible with the NTB phase of the standard achiral material, CB6OCB. The N*TB phase exhibits optical textures with lower birefringence than those observed for the achiral NTB phase, suggesting an additional mechanism of averaging molecular orientations. The N*-N*TB transition temperatures for the ch...

Linking resting-state networks and social cognition in schizophrenia and bipolar disorder.

Individuals with schizophrenia and bipolar disorder show alterations in functional neural connectivity during rest. However, resting-state network (RSN) disruptions have not been systematically compared between the two disorders. Further, the impact of RSN disruptions on social cognition, a key determinant of functional outcome, has not been studied. Forty-eight individuals with schizophrenia, 46 with bipolar disorder, and 48 healthy controls completed resting-state functional magnetic resonance imaging. An...

Setting definitions of childhood asthma in epidemiologic studies.

The definitions of childhood asthma differ among epidemiological studies. We aimed to compare the diagnostic accuracy and agreement of previous asthma definitions and to evaluate questionnaire-driven asthma-definition patterns.

CAGI SickKids challenges: Assessment of phenotype and variant predictions derived from clinical and genomic data of children with undiagnosed diseases.

Whole genome sequencing (WGS) holds great potential as a diagnostic test. However, the majority of patients currently undergoing WGS lack a molecular diagnosis, largely due to the vast number of undiscovered disease genes and our inability to assess the pathogenicity of most genomic variants. The CAGI SickKids challenges attempted to address this knowledge gap by assessing state-of-the-art methods for clinical phenotype prediction from genomes. CAGI4 and CAGI5 participants were provided with WGS data and cl...

Data-driven self-calibration and reconstruction for non-cartesian wave-encoded single-shot fast spin echo using deep learning.

Current self-calibration and reconstruction methods for wave-encoded single-shot fast spin echo imaging (SSFSE) requires long computational time, especially when high accuracy is needed.

Periodic Melting of Oligonucleotides by Oscillating Salt Concentrations triggered by Microscale Water Cycles inside Heated Rock Pores.

To understand the emergence of life, a better understanding of the physical chemistry of primordial non-equilibrium conditions is essential. Significant salt concentrations are required for the catalytic function of RNA. As a result, the separation of oligonucleotides into single strands becomes a difficult problem, especially since at elevated temperatures, the hydrolysis of RNA becomes a limiting factor. Salt concentrations strongly modulate the melting of DNA or RNA, and its periodic modulation would ena...

Triplet Fullerenes as Prospective Spin Labels for Nanoscale Distance Measurements by Pulsed Dipolar EPR.

Precise nanoscale distance measurements by pulsed Electron Paramagnetic Resonance (EPR) play crucial role in structural studies of biomolecules and their complexes. The properties of spin labels used in this approach are of paramount importance, since they determine the sensitivity limits, attainable distances and proximity to biological conditions, including physiological temperatures. Herewith, we propose and validate the use of photoexcited fullerenes as spin labels for pulsed dipolar (PD) EPR distance m...

Photoinduced energy- and electron-transfer processes in a side-to-face RuII-porphyrin/perylene-bisimide array.

A side-to-face array DPy-gPBI[Ru(4-tBuTPP)(CO)]2, based on a "green" perylene bisimide chromophore sandwiched between two RuII-porphyrins, has been prepared by self-assembly. Its photophysical properties have been characterized in detail by a combination of steady-state and time-resolved techniques upon selective excitation of the two different components. Different photoinduced processes are observed as a function of the excitation wavelength. Electron transfer quenching is attained upon "red light" excita...

Bilateral Lower Extremity Type I Complex Regional Pain Syndrome in a 21 yr-old Male After Bilateral Lung Transplant Responsive to Conservative Therapies: A Case Report.

Complex regional pain syndrome [CRPS] is a debilitating condition characterized by pain out of proportion to degree and timing of an injury or event. Symptoms are thought to be sympathetically driven manifesting as hair, nail and skin changes with allodynia. There is currently a lack of evidence and reported cases of CRPS-I developing after organ transplant procedures. Furthermore, there are also very few reported cases of bilateral CRPS-I affecting multiple limbs. This is the first reported case of bilater...

Expanded Practice in Midwifery: Designing, Implementing, and Maintaining Programs.

Advances in health care science and delivery, coupled with patient need for access to care, have driven expanded practice in midwifery for decades. The process for development and implementation of expanded practices for midwives and midwifery practices is described. Important components include assessment of need, identifying stakeholders and supporters, development of a program proposal, obtaining privileges, developing training programs, and conducting ongoing quality management and program evaluation. E...

Strategies to Counteract Botulinum Neurotoxin A: Nature's Deadliest Biomolecule.

Botulinum neurotoxin serotype A (BoNT/A), marketed commercially as Botox, is the most toxic substance known to man with an estimated intravenous lethal dose (LD) of 1-2 ng/kg in humans. Despite its widespread use in cosmetic and medicinal applications, no postexposure therapeutics are available for the reversal of intoxication in the event of medical malpractice or bioterrorism. Accordingly, the Centers for Disease Control and Prevention categorizes BoNT/A as a Category A pathogen, posing the highest risk t...

High Quality Images Ink-jeted on Different Woven Cotton Fabrics Cationized with P(St-BA-VBT) Copolymer Nanospheres.

The porosity, roughness and thickness of woven fabrics limits inkjet printing quality, which is extremely important for obtaining high-quality inkjet printing images on fabrics. This study reveals the application of Poly[Styrene-Butyl acrylate-(P-vinylbenzyl trimethyl ammonium chloride)] nanospheres prepared via soap-free emulsion polymerization approach as a novel kind of cationization modifier for the inkjet printing of different woven cotton fabrics by pad-cure process. It was found that the nanospheres ...

The Inversion Symmetry Breaking Induced Valley Hall Effect in Multilayer WSe2.

Two-dimensional transition medal dichalcogenides (TMDCs) possess the K (K') valley degree of freedom (DOF). Based on that, the research on valleytronics draws considerable attention. In this report, by breaking the spatial inversion symmetry by an out-of-plane electric field, the valley Hall effect (VHE) is observed in multilayer Tungsten Diselenide (WSe2) at room temperature. The none-zero Berry curvature emerges, leading to the carriers at K (K') valley be deflected to the opposite sides of the channel, g...

Sub-Picosecond Carrier Dynamics Induced by Efficient Charge Transfer in MoTe2/WTe2 van der Waals Heterostructures.

Demonstration of van der Waals (vdW) semiconductor/metal heterostructures (SMHs) based on transition metal dichalcogenides has been a central approach in high-speed electronics by introducing ultrafast carrier dynamics. In this regard, a Weyl semimetal WTe2 is of great interest due to its vdW layered nature, low work-function, and superior electrical properties. However, little is still known about its heterostructures and a few-picosecond photocarrier lifetimes hinder its applications in high-speed electro...

Bright G-Quadruplex Nanostructures Functionalized with Porphyrin Lanterns.

The intricate arrangement of numerous and closely placed chromophores on nanoscale scaffolds can lead to key photonic applications ranging from optical waveguides and antennas to signal-enhanced fluorescent sensors. In this regard, the self-assembly of dye-appended DNA sequences into programmed photonic architectures is promising. However, the dense-packing of dyes can result in not only compromised DNA assembly (leading to ill-defined structures and precipitates) but also to essentially non-fluorescent sys...

The Structural Evolution and Dynamics of an In2O3 Catalyst for CO2 Hydrogenation to Methanol: an Operando XAS-XRD and in situ TEM Study.

We report an operando examination of a model nanocrystalline In2O3 catalyst for methanol synthesis via CO2 hydrogenation (300 oC, 20 bar) by combing X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XRD) and in situ TEM. Three distinct catalytic regimes are identified during CO2 hydrogenation: activation, stable performance, and deactivation. The structural evolution of In2O3 nanoparticles (NPs) with time on stream (TOS) followed by XANES-EXAFS-XRD associates the activation stage with a minor...

Proton Transfer Reactions Between Methanol and Formic Acid Deposited on Free Ar Nanoparticles.

We have sequentially picked up two astrochemicaly relevant Brønsted acids (methanol and formic acid) on the surface of argon nanoparticles acting as a cold support. Photoionization and electron ionization yield (HCOOH)H, (CHOH)H as well as mixed protonated clusters. Experiments with perdeuterated methanol CDOD demonstrate notable proton transfer to formic acid acting as a proton acceptor in addition to the proton transfer from formic acid which is, perhaps, a more intuitive one. We, therefore, for the firs...

Complexes of Diiodine with Heteroaromatic N-oxides:Effects of Halogen-Bond Acceptors in Halogen Bonding.

Halogen bonding (XB) in complexes of diiodine with heteroaromatic N-oxides was examined via a combination of UV-Vis spectral and X-ray structural measurements, as well as computational analysis. While all these associates were formed by analogous I∙∙∙O bonds, they showed considerable variations of formation constants (5 - 1500 M) and intermolecular I∙∙∙O bond length (2.3 - 3.2 Å). In the solid state, both atoms of I molecules were involved in XB, and the I∙∙∙O separations were determined ...

Clusters in Liquid Fatty Acids: Structure and Role in Nucleation.

Saturated fatty acids are used in many consumer products and have considerable promise as phase change materials (PCMs) for thermal energy storage, in part because they crystallize with minimal supercooling. The latter property correlates with the existence of molecular clusters in the liquid; when heated above a threshold temperature clusters do not immediately re-form on cooling, and supercooling results. Raman spectroscopy, density-functional theory (DFT) calculations, and small-angle X-ray scattering (S...

Photodissociation of S (XΣ, aΔ and bΣ) in the 320-205 nm Region.

Photodissociation of vibrationally and electronically excited sulfur dimer molecules (S2) has been studied in a combined experimental and computational quantum chemistry study in order to characterize bound-continuum transitions. Ab initio quantum chemistry calculations are carried out to predict the potential energy curves, spin-orbit coupling, transition moments, and bound-continuum spectra of S2 for comparison with the experimental data. The experiment uses velocity map imaging to measure S-atom producti...

Comment on "Patterns in Drying Drops Dictated by Curvature-Driven Particle Transport".

In a recent article, Mondal et al. (Mondal, R.; Semwal, S.; Kumar, P. L.; Thampi, S. P.; Basavaraj, M. G. , , 11473-11483) demonstrated different patterns (coffee-rings and coffee-eyes) in dry deposits from solutions of concentrated well-stabilized nanofluids. Coffee rings created from dried sessile droplets result mainly from internal radial flow as proposed by Deegan et al. (Deegan, R. D.; Bakajin, O.; Dupont, T. F.; Huber, G.; Nagel, S. R.; Witten, T. A. , , 827-829). To generate coffee-eyes from pendent...


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