Search results for " Functional"

Associations of physical performance and physical activity with mental well-being in middle-aged women

2021

Abstract Background To investigate whether physical performance is independently of physical activity (PA) associated with positive and negative dimensions of mental well-being in middle-aged women. Methods Data were drawn from the Estrogenic Regulation of Muscle Apoptosis (ERMA) study in which women 47 to 55 years were randomly selected from the Finnish National Registry. They (n = 909) participated in measurements of physical performance (handgrip force, knee extension force, vertical jumping height, maximal walking speed, and six-minute walking distance). Both mental well-being (the Centre for Epidemiologic Studies Depression Scale, the International Positive and Negative Affect Schedule…

Surface modification of poly(ethylene-co-acrylic acid) with amino-functionalized silica nanoparticles

2011

In this work we studied the possibility to achieve a hybrid-surface through the modification, via a facile wet chemical process, of the surface of films of poly(ethylene-co-acrylic acid) (EAA) with amino-modified silica nanoparticles. Films of EAA were preliminarily activated by the introduction of -COCl groups on their surface. Silica nanoparticles were thereafter covalently bound on the polymeric surface as confirmed by FTIR, ATR-FTIR, XPS, NMR and SEM determinations. The nanoparticles formed a multilayer on the film surface and covered almost uniformly the whole film surface. Direct measurements of superficial amino groups by titration allowed us to detect a concentration of about 18 nmo…

Nanohybrid surface based on covalent linkage of amino-functionalized silica nanoparticles on EAA polymeric substrate

2011

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.

2004

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…

Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances

2015

We have calculated the (13) C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental (13) C NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density funct…

A Catalyst Designed for the Enantioselective Construction of Methyl- and Alkyl-Substituted Tertiary Stereocenters

2015

Tertiary methyl-substituted stereocenters are present in numerous biologically active natural products. Reported herein is a catalytic enantioselective method for accessing these chiral building blocks using the Mukaiyama-Michael reaction between silyl ketene thioacetals and acrolein. To enable remote enantioface control on the nucleophile, a new iminium catalyst, optimized by three-parameter tuning and by identifying substituent effects on enantioselectivity, was designed. The catalytic process allows rapid access to chiral thioesters, amides, aldehydes, and ketones bearing an α-methyl stereocenter with excellent enantioselectivities, and allowed rapid access to the C4-C13 segment of (-)-b…

Blends of Semiflexible Polymers: Interplay of Nematic Order and Phase Separation

2021

Mixtures of semiflexible polymers with a mismatch in either their persistence lengths or their contour lengths are studied by Density Functional Theory and Molecular Dynamics simulation. Considering lyotropic solutions under good solvent conditions, the mole fraction and pressure is systematically varied for several cases of bending stiffness κ (the normalized persistence length) and chain length N. For binary mixtures with different chain length (i.e., NA=16, NB=32 or 64) but the same stiffness, isotropic-nematic phase coexistence is studied. For mixtures with the same chain length (N=32) and large stiffness disparity (κB/κA=4.9 to 8), both isotropic-nematic and nematic-nematic unmixing oc…

SOME EXAMPLES RELATED TO A CLASS OF FUNCTIONALS WITHOUT GLOBAL MINIMA

2012

Abstract: In this paper, we provide six examples which show the sharpness of the assumptions of a recent deep result of Ricceri about a class of functionals without global minima.

Common functional component modelling

2005

Functional data analysis (FDA) has become a popular technique in applied statistics. In particular, this methodology has received considerable attention in recent studies in empirical finance. In this talk we discuss selected topics of functional principal components analysis that are motivated by financial data.

Shape staggering of midshell mercury isotopes from in-source laser spectroscopy compared with density-functional-theory and Monte Carlo shell-model c…

2019

Neutron-deficient Hg177-185 isotopes were studied using in-source laser resonance-ionization spectroscopy at the CERN-ISOLDE radioactive ion-beam facility in an experiment combining different detection methods tailored to the studied isotopes. These include either α-decay tagging or multireflection time-of-flight gating for isotope identification. The endpoint of the odd-even nuclear shape staggering in mercury was observed directly by measuring for the first time the isotope shifts and hyperfine structures of Hg177-180. Changes in the mean-square charge radii for all mentioned isotopes, magnetic dipole, and electric quadrupole moments of the odd-A isotopes and arguments in favor of I=7/2 s…