Search results for "Fig"

Body Image Perception in Mexican University Athletes VS Non-Athletes

2014

The objective of this study consisted in determining the differences and similarities among Mexican University students who practice a sport on a regular basis with those who do not do, concerning their body image perception to their actual, ideal, social and body size dissatisfaction. A total sample of 304 male University students, aged 18-29 years participated in this study; 146 of them practice a sport and participate regularly in a tournament or competition. A quantitative approach with a descriptive and transversal survey design was used. All the participants completed the Contour Drawing Rating Scale adapted and computerized by [1]. The results of the one-way multivariate analysis of …

Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.

2005

The accuracy of geometries and harmonic vibrational frequencies is evaluated for two equation-of-motion ionization potential coupled-cluster methods including CC3 and CCSDT-3 triples corrections. The first two Sigma states and first Pi state of the N2 +, CO+, CN, and BO diatomic radicals are studied. The calculations show a tendency for the CC3 variant to overestimate the bond lengths and to underestimate the vibrational frequencies, while the CCSDT-3 variant seems to be more reliable. It is also demonstrated that the accuracy of such methods is comparable to sophisticated traditional multireference approaches and the full configuration interaction method.

A theoretical determination of the dissociation energy of the nitric oxide dimer

1994

Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…

Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond

1990

Abstract The aim of the present work is to account for the main differential correlation contributions occurring during the bond breaking process of HF and F2 molecules in an accurate and inexpensive way. Starting from the dissociation-consistent configuration interaction (DCCI) scheme by Goddard and co-workers the corresponding contributions are evaluated within the framework reported by Malrieu and co-workers, namely configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process (CIPSI). In addition, the DCCI scheme has been improved by introducing the dispersion effects associated with the valence MOs adjacent to the bond. The …

Gephyromycin, the first bridged angucyclinone, from Streptomyces griseus strain NTK 14

2005

The new, highly oxygenated angucyclinone gephyromycin was isolated from an extract of a Streptomyces griseus strain. Its unprecedented ether-bridged structure was elucidated by NMR methods and substantiated by single crystal X-ray analysis. The absolute configuration was evidenced by quantum chemical CD calculations. Gephyromycin exhibits glutaminergic activity towards neuronal cells. Furthermore, the known compounds fridamycin E and dehydrorabelomycin were identified.

Theoretical study of the low‐lying states of trans‐1,3‐butadiene

1992

We present extensive ab initio calculations on the low‐lying electronic states of trans‐1,3‐butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the …

Tiotropium Reduces Exacerbations Versus Salmeterol Irrespective Of Baseline ICS Treatment In The Poet-COPD; Study

2011

Glutathione conjugation of trans-3,4-dihydroxy 1,2-epoxy l,2,3,4-tetrahydrobenzo[c]phenanthrene isomers by human glutathione transferases

1992

Each of the four stereoisomers of trans-3,4-dihydroxy 1,2-epoxy 1,2,3,4-tetrahydrobenzo[c]phenanthrene [(+)- and (-)-anti-BPhDE and (+)- and (-)-syn-BPhDE] has been incubated with the human glutathione transferase (GST) isoenzymes GST A1-1, GST M1-1 and GST P1-1, representing class alpha, mu and pi respectively, and glutathione (GSH). The conjugates formed were analyzed by HPLC and the results demonstrate that all GST isoenzymes catalyze the formation of GSH conjugates of all BPhDE isomers. However, a marked variation in catalytic efficiencies was observed (0.122-1.28/mM/s). These values are considerably lower than those previously estimated for the bay-region diol epoxides of benzo[a]pyren…

Reversible switching of the electronic ground state in a pentacoordinated Cu(ii) complex.

2013

International audience; An easy reversible switching of the electronic ground state in a pentacoordinated copper(ii) complex is reported for the first time. The simple protonation of a carboxylic group in a Cu(ii) complex with a {dx(2)-y(2)}(1) electronic configuration leads to a flip of the ground electronic configuration from {dx(2)-y(2)}(1) to {dz(2)}(1) in the metal ion.

Dioniso a Centuripe: iconografia ‘teatrale’ e imagerie dionisiaca in contesto funerario

2021

The purpose of the paper is to bring together and to assess some strands of the funerary imagery elaborated in Centuripe (Sicily) in 3rd-1st centuries B.C., that until recently have been viewed in total isolation from each other. Dionysian themes and motifs have been variously identified in the local polychrome pottery, since the discovery, early in 20th century, of two impressive vases representing Dionysos himself in a relaxed pose; as opposed to the prevailing “bacchic-orphic” explanation, however, from the second half of past century the nuptial theme was considered to be the most important of the Centuripan vase inventory; finally, some scholars have argued that the repertory was not s…