1,534 research outputs found
Role of the exchange and correlation potential into calculating the x-ray absorption spectra of half-metallic alloys: the case of Mn and Cu K-edge XANES in CuMnM (M = Al, Sn, In) Heusler alloys
This work reports a theoretical study of the x-ray absorption near-edge
structure spectra at both the Cu and the Mn K-edge in several CuMnM (M= Al,
Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channel
multiple-scattering calculations are able of reproducing the experimental
spectra. Moreover, an extensive discussion is presented concerning the role of
the final state potential needed to reproduce the experimental data of these
half-metallic alloys. In particular, the effects of the cluster-size and of the
exchange and correlation potential needed in reproducing all the experimental
XANES features are discussed.Comment: 15 pages, 5 figure
Childhood multisystem inflammatory syndrome associated with COVID-19 (MIS-C): Distinct from Kawasaki disease or part of the same spectrum?
One of the most challenging and intriguing phenomena observed during the COVID-19 pandemic has been the multisystem inflammatory syndrome in children (MIS-C). Patients with this condition present with some clinical features similar to those of Kawasaki disease (KD) and display signs and symptoms that are uncommon or rarely occur in this disorder, such as gastrointestinal complaints and myocarditis, often leading to myocardial failure and shock. In addition, patients\u2019 age is older than that of children with classic KD. Management is based on administering intravenous immunoglobulin, glucocorticoids, and anakinra in the most severe instances. It is still debated whether MIS-C and KD are different illnesses or represent a disease continuum
Quantum Monte Carlo calculation of Compton profiles of solid lithium
Recent high resolution Compton scattering experiments in lithium have shown
significant discrepancies with conventional band theoretical results. We
present a pseudopotential quantum Monte Carlo study of electron-electron and
electron-ion correlation effects on the momentum distribution of lithium. We
compute the correlation correction to the valence Compton profiles obtained
within Kohn-Sham density functional theory in the local density approximation
and determine that electronic correlation does not account for the discrepancy
with the experimental results. Our calculations lead do different conclusions
than recent GW studies and indicate that other effects (thermal disorder,
core-valence separation etc.) must be invoked to explain the discrepancy with
experiments.Comment: submitted to Phys. Rev.
The “Diabetes Comorbidome”: A Different Way for Health Professionals to Approach the Comorbidity Burden of Diabetes
: (1) Background: The disease burden related to diabetes is increasing greatly, particularly in older subjects. A more comprehensive approach towards the assessment and management of diabetes' comorbidities is necessary. The aim of this study was to implement our previous data identifying and representing the prevalence of the comorbidities, their association with mortality, and the strength of their relationship in hospitalized elderly patients with diabetes, developing, at the same time, a new graphic representation model of the comorbidome called "Diabetes Comorbidome". (2) Methods: Data were collected from the RePoSi register. Comorbidities, socio-demographic data, severity and comorbidity indexes (Cumulative Illness rating Scale CIRS-SI and CIRS-CI), and functional status (Barthel Index), were recorded. Mortality rates were assessed in hospital and 3 and 12 months after discharge. (3) Results: Of the 4714 hospitalized elderly patients, 1378 had diabetes. The comorbidities distribution showed that arterial hypertension (57.1%), ischemic heart disease (31.4%), chronic renal failure (28.8%), atrial fibrillation (25.6%), and COPD (22.7%), were the more frequent in subjects with diabetes. The graphic comorbidome showed that the strongest predictors of death at in hospital and at the 3-month follow-up were dementia and cancer. At the 1-year follow-up, cancer was the first comorbidity independently associated with mortality. (4) Conclusions: The "Diabetes Comorbidome" represents the perfect instrument for determining the prevalence of comorbidities and the strength of their relationship with risk of death, as well as the need for an effective treatment for improving clinical outcomes
Beyond evidence-based data: Scientific rationale and tumor behavior to drive sequential and personalized therapeutic strategies for the treatment of metastatic renal cell carcinoma
The recent advances in identification of the molecular mechanisms related to tumorigenesis and angiogenesis, along with the understanding of molecular alterations involved in renal cell carcinoma (RCC) pathogenesis, has allowed the development of several new drugs which have revolutionized the treatment of metastatic renal cell carcinoma (mRCC). This process has resulted in clinically significant improvements in median overall survival and an increasing number of patients undergoes two or even three lines of therapy. Therefore, it is necessary a long-term perspective of the treatment: Planning a sequential and personalized therapeutic strategy to improve clinical outcome, the potential to achieve long-term response, and to preserve quality of life (QOL), minimizing treatment-related toxicity and transforming mRCC into a chronically treatable condition. Because of the challenges still encountered to draw an optimal therapeutic sequence, the main focus of this article will be to propose the optimal sequencing of existing, approved, oral targeted agents for the treatment of mRCC using evidencebased data along with the knowledge available on the tumor behavior and mechanisms of resistance to anti-angiogenic treatment to provide complementary information and to help the clinicians to maximize the effectiveness of targeted agents in the treatment of mRCC
WMAP confirming the ellipticity in BOOMERanG and COBE CMB maps
The recent study of BOOMERanG 150 GHz Cosmic Microwave Background (CMB)
radiation maps have detected ellipticity of the temperature anisotropy spots
independent on the temperature threshold. The effect has been found for spots
up to several degrees in size, where the biases of the ellipticity estimator
and of the noise are small. To check the effect, now we have studied, with the
same algorithm and in the same sky region, the WMAP maps. We find ellipticity
of the same average value also in WMAP maps, despite of the different
sensitivity of the two experiments to low multipoles. Large spot elongations
had been detected also for the COBE-DMR maps. If this effect is due to geodesic
mixing and hence due to non precisely zero curvature of the hyperbolic
Universe, it can be linked to the origin of WMAP low multipoles anomaly.Comment: More explanations and two references adde
Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra
Interpretation of x-ray absorption near-edge structure (XANES) experiments is
often done via analyzing the role of particular atoms in the formation of
specific peaks in the calculated spectrum. Typically, this is achieved by
calculating the spectrum for a series of trial structures where various atoms
are moved and/or removed. A more quantitative approach is presented here, based
on comparing the probabilities that a XANES photoelectron of a given energy can
be found near particular atoms. Such a photoelectron probability density can be
consistently defined as a sum over squares of wave functions which describe
participating photoelectron diffraction processes, weighted by their normalized
cross sections. A fine structure in the energy dependence of these
probabilities can be extracted and compared to XANES spectrum. As an
illustration of this novel technique, we analyze the photoelectron probability
density at the Ti K pre-edge of TiS2 and at the Ti K-edge of rutile TiO2.Comment: Journal abstract available on-line at
http://link.aps.org/abstract/PRB/v65/e20511
Is there a common origin for the WMAP low multipole and for the ellipticity in BOOMERanG CMB maps?
We have measured the ellipticity of several degree scale anisotropies in the
BOOMERanG maps of the Cosmic Microwave Background (CMB) at 150 GHz. The average
ellipticity is around 2.6-2.7. The biases of the estimator of the ellipticity
and for the noise are small in this case. Large spot elongation had been
detected also for COBE-DMR maps. If this effect is due to geodesic mixing, it
would indicate a non precisely zero curvature of the Universe which is among
the discussed reasons of the WMAP low multipole anomaly. Both effects are
related to the diameter of the Universe: the geodesics mixing through
hyperbolic geometry, low multipoles through boundary conditions.This common
reason can also be related with the origin of the the cosmological constant:
the modes of vacuum fluctuations conditioned by the boundary conditions lead to
a value of the cosmological constant being in remarkable agreement with the
supernovae observations.Comment: Added: two co-authors and a comment on the possible relation of the
discussed CMB properties with the origin of the observed value of the
cosmological constan
Triple positive breast cancer. A distinct subtype?
Breast cancer is a heterogeneous disease, and within the HER-2 positive subtype this is highly exemplified by the presence of substantial phenotypical and clinical heterogeneity, mostly related to hormonal receptor (HR) expression. It is well known how HER-2 positivity is commonly associated with a more aggressive tumor phenotype and decreased overall survival and, moreover, with a reduced benefit from endocrine treatment. Preclinical studies corroborate the role played by functional crosstalks between HER-2 and estrogen receptor (ER) signaling in endocrine resistance and, more recently, the activation of ER signaling is emerging as a possible mechanism of resistance to HER-2 blocking agents. Indeed, HER-2 positive breast cancer heterogeneity has been suggested to underlie the variability of response not only to endocrine treatments, but also to HER-2 blocking agents. Among HER-2 positive tumors, HR status probably defines two distinct subtypes, with dissimilar clinical behavior and different sensitivity to anticancer agents. The triple positive subtype, namely, ER/PgR/Her-2 positive tumors, could be considered the subset which most closely resembles the HER-2 negative/HR positive tumors, with substantial differences in biology and clinical outcome. We argue on whether in this subgroup the "standard" treatment may be considered, in selected cases, i.e., small tumors, low tumor burden, high expression of both hormonal receptors, an overtreatment. This article review the existing literature on biologic and clinical data concerning the HER-2/ER/PgR positive tumors, in an attempt to better define the HER-2 subtypes and to optimize the use of HER-2 targeted agents, chemotherapy and endocrine treatments in the various subsets
The Coupled Electronic-Ionic Monte Carlo Simulation Method
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion
Monte Carlo or Path Integral Monte Carlo are the most accurate and general
methods for computing total electronic energies. We will review methods we have
developed to perform QMC for the electrons coupled to a classical Monte Carlo
simulation of the ions. In this method, one estimates the Born-Oppenheimer
energy E(Z) where Z represents the ionic degrees of freedom. That estimate of
the energy is used in a Metropolis simulation of the ionic degrees of freedom.
Important aspects of this method are how to deal with the noise, which QMC
method and which trial function to use, how to deal with generalized boundary
conditions on the wave function so as to reduce the finite size effects. We
discuss some advantages of the CEIMC method concerning how the quantum effects
of the ionic degrees of freedom can be included and how the boundary conditions
can be integrated over. Using these methods, we have performed simulations of
liquid H2 and metallic H on a parallel computer.Comment: 27 pages, 10 figure
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