Search results for "functional"

Cavitation of electron bubbles in liquid parahydrogen

2011

Within a finite-temperature density functional approach, we have investigated the structure of electron bubbles in liquid parahydrogen below the saturated vapour pressure, determining the critical pressure at which electron bubbles explode as a function of temperature. The electron-parahydrogen interaction has been modelled by a Hartree-type local potential fitted to the experimental value of the conduction band-edge for a delocalized electron in pH(2). We have found that the pressure for bubble explosion is, in absolute value, about a factor of two smaller than that of the homogeneous cavitation pressure in the liquid. Comparison with the results obtained within the capillary model shows t…

Isotropic-nematic interface in suspensions of hard rods: Mean-field properties and capillary waves

2006

We present a study of the isotropic-nematic interface in a system of hard spherocylinders. First we compare results from Monte Carlo simulations and Onsager density functional theory for the interfacial profiles of the orientational order parameter and the density. Those interfacial properties that are not affected by capillary waves are in good agreement, despite the fact that Onsager theory overestimates the coexistence densities. Then we show results of a Monte Carlo study of the capillary waves of the interface. In agreement with recent theoretical investigations (Eur.Phys.J. E {\bf 18} 407 (2005)) we find a strongly anistropic capillary wave spectrum. For the wave-numbers accessed in o…

DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds

2008

We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycin…

Optimal Pre-Oxygenation: The Nasoral-System

1994

The human body’s intra-and extrapulmonary O2 reserves, i.e. the oxygen stores of the functional residual capacity (FRC) and the blood, will be rapidly depleted during any kind of respiratory arrest (apnea). Application of oxygen prior to iatrogenic apnea (e.g. for endotracheal intubation procedures), therefore, commonly is discussed [e.g. Miller, 1990] as the proposed measure designed to achieve an increase in the human body’s oxygen stores sufficient to avoid hypoxemia. This prophylactic application of oxygen simply has become to be termed “pre-oxygenation”, regardless of the amount of increase in the O2 stores actually achieved. A myriad of different techniques and procedures are practica…

Towards functional nanotubes through grafting of antioxidant molecules onto the surface of MW-CNTs: an innovative approach in the characterization

2012

Halogen effect on structure and 13 C NMR chemical shift of 3,6-disubstituted-N -alkyl carbazoles

2013

Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their 13C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory (DFT). The model compounds contained 9H, N-methyl and N-ethyl derivatives. The relativistic effect of Br and I atoms on nuclear shieldings was modeled using the spin–orbit zeroth-order regular approximation (ZORA) method. Significant heavy atom shielding effects for the carbon atom directly bonded with Br and I were observed (~−10 and ~−30 ppm while the other carbon shifts were practically unaffected). The decreasing electronegativity of the haloge…

8-Hydroxyquinoline-2-Carboxylic Acid as Possible Molybdophore: A Multi-Technique Approach to Define Its Chemical Speciation, Coordination and Sequest…

2020

8-hydroxyquinoline-2-carboxylic acid (8-HQA) has been found in high concentrations (0.5&ndash

0229: Alterations of cardiac function induced by postnatal overfeeding can be reversed by moderate diet restriction

2014

Postnatal overfeeding (OF) in rodents induces a permanent moderate increase in body weight, metabolic disorders and progressive alterations of cardiac function. Our aim was to determine whether moderate diet restriction could restore cardiac function in mature overfed mice. Immediately after birth, litters of C57BL/6 mice were either maintained at nine (normal-fed group, NF), or reduced to three in order to induce OF. At weaning, mice of both groups received a standard diet ad libitum (AL). At 6 months of age, half of the OF mice were assigned to a moderate 20% calorie restriction (CR, OF-CR) for one month, while NF and the other half of the OF mice continued to eat ad libitum (NF-AL, OF-AL…

Consumer attitude toward using smart shopping carts: a comparative analysis of Italian and Croatian consumer attitudes

2016

This paper aims to explore consumer attitudes toward using smart shopping cart, considering country of origin, gender, age, and intentions to use smart shopping carts while purchasing. Moreover, it investigates the influence of extracted factors on consumers' attitudes toward using smart shopping carts and the users' levels of digital competence. The data was collected through survey questionnaires using a purposive sample of 313 Croatian and Italian respondents. To this end, we applied statistical methodologies such as binary logistic regression, factor analysis, and analysis of variance. We found that, compared with Croatians, Italian respondents have a more positive attitude toward using…

Multipotential Role of Growth Factor Mimetic Peptides for Osteochondral Tissue Engineering

2022

Articular cartilage is characterized by a poor self-healing capacity due to its aneural and avascular nature. Once injured, it undergoes a series of catabolic processes which lead to its progressive degeneration and the onset of a severe chronic disease called osteoarthritis (OA). In OA, important alterations of the morpho-functional organization occur in the cartilage extracellular matrix, involving all the nearby tissues, including the subchondral bone. Osteochondral engineering, based on a perfect combination of cells, biomaterials and biomolecules, is becoming increasingly successful for the regeneration of injured cartilage and underlying subchondral bone tissue. To this end, recently,…