Search results for "TOMS"
showing 10 items of 1058 documents
Levels of self-consistency in the GW approximation
2009
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further propose a partially self-consistent $GW$ scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent $GW$ results and to the $G W_0$ and the $G_0W_0$ approximations. Total energies, ionization potentials and two-electron removal energies obtained with our partially self-consistent $GW$ approximation are in excellent agreement with fully self-consistent $…
Evidence for shared environmental contributions to attention-deficit/hyperactivity traits. A twin study
2019
Background and objectives: Behavior-genetic analyses have shown that measurements of inattention and hyperactivity-impulsivity are genetically-influenced. In view of limited studies on ADHD (Attention deficit hyperactivity disorder) in Spanish samples, this study aims to explore the genetic architecture of ADHD symptoms; inattention and hyperactivity-impulsivity in a Spanish twin schoolchildren sample. Methods: Participants were 258 pairs of adolescent Spanish twins. Symptoms of ADHD, inattention and hyperactivity-impulsivity were assessed by means of a sub-scale of the Strengths and Difficulties Questionnaire. Univariate twin models, according to sex, were run to assess the heritability of…
Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity
2022
Two oxoiron(IV) isomers (R2a and R2b) of general formula [FeIV(O)(RPyNMe3)(CH3CN)]2+ are obtained by reaction of their iron(II) precursor with NBu4IO4. The two isomers differ in the position of the oxo ligand, cis and trans to the pyridine donor. The mechanism of isomerization between R2a and R2b has been determined by kinetic and computational analyses uncovering an unprecedented path for interconversion of geometrical oxoiron(IV) isomers. The activity of the two oxoiron(IV) isomers in hydrogen atom transfer (HAT) reactions shows that R2a reacts one order of magnitude faster than R2b, which is explained by a repulsive noncovalent interaction between the ligand and the substrate in R2b. Int…
Collective-Mode Enhanced Matter-Wave Optics
2021
International audience; In contrast to light, matter-wave optics of quantum gases deals with interactions even in free space and for ensembles comprising millions of atoms. We exploit these interactions in a quantum degenerate gas as an adjustable lens for coherent atom optics. By combining an interaction-driven quadrupole-mode excitation of a Bose-Einstein condensate (BEC) with a magnetic lens, we form a time-domain matter-wave lens system. The focus is tuned by the strength of the lensing potential and the oscillatory phase of the quadrupole mode. By placing the focus at infinity, we lower the total internal kinetic energy of a BEC comprising 101(37) thousand atoms in three dimensions to …
Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory.
2012
International audience; The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li(2)C(4)O(4)) crystals were investigated using density functional theory with and without dispersion corrections. The shortcoming of the GGA (PBE) calculation with respect to the dispersive forces appears in the form of an overestimation of the unit cell volume up to 5.8%. The original Grimme method for dispersion corrections has been tested together with modified versions of this scheme by changing the damping function. One of the modified dispersion-corrected DFT schemes, related to a rescaling of van der Waals radii, provides significant improvements for the descripti…
Mediterranean diet adherence and synergy with acute myocardial infarction and its determinants: A multicenter case-control study in Italy
2018
Background Cardiovascular diseases are the leading causes of mortality and morbidity in Western countries. The possible synergistic effect of poor adherence to a Mediterranean diet (MD) and other risk factors for acute myocardial infarction (AMI) such as hypertension, cholesterol, ever smoker, BMI> 25, diabetes, has not been deeply studied. Design Case-control study. Methods Patients with first AMI and controls from four tertiary referral Italian centers were screened for enrolment. Dietary information was collected through a questionnaire and a MD adherence score was calculated. Physical activity and smoking habits were also registered. The Synergy Index was calculated according to Rothman…
Factors influencing psychological well-being in patients with Parkinson's disease.
2017
Background Both motor and non-motor symptoms could contribute to significant deterioration of psychological well-being in patients with Parkinson's disease (PD). However, its assessment has been only indirectly evaluated using tools based on health-related quality of life (HRQoL), such as the PDQ-39 scale. Objectives To evaluate psychological well-being in PD using a specific tool of assessment, the Psychological Well-being Scale (PWS), and its clinical correlates. Methods This article reports data of patients' perception of health state, as measured by means of the PWS, from an epidemiological, cross-sectional study conducted in Italian PD patients (FORTE Study). We tested possible relatio…
Ecotoxicity assessment of natural attenuation effects at a historical dumping site in the western Baltic Sea.
2005
During the late 1950s and early 1960s of the past century, industrial waste material highly enriched in various contaminants (heavy metals, PAHs) was dumped in the inner Mecklenburg Bay, western Baltic Sea. Large-scale shifts in the spatial distribution of heavy metals in surface sediments were mapped by geochemical monitoring in the mid-1980s and 12 years later in 1997. A further study in 2001 was designed to investigate the small-scale spatial distribution of contaminants inside, on top of, and around the historical dumping ground and to examine possible effects to benthic organisms (Arctica islandica, microbiological toxicity tests). The site is located within an area characterized by a …
Ring test for whole-sediment toxicity assay with -a- benthic marine diatom
2009
7 páginas, 3 figuras, 3 tablas.
Gender, exercise, and health: A life-course cross-sectional study.
2020
The purpose of this study is to explore relationships between the practice of exercise, gender, and health, from adolescence to old age, testing the magnitude of gender differences throughout the life cycle in the practice of exercise of Spanish people. A cross-sectional study with 4,575 women and 4,334 men, aged 13-85 years, was conducted. The participants were assessed on the weekly hours they dedicated to the practice of exercise, masculine/instrumental and feminine/expressive traits, mental health symptomatology, and self-rated health). Univariate and multivariate analyses were performed in the age groups of adolescence, late adolescence, young adulthood, middle adulthood, and older age…