Search results for "DF"

Content Production Strategies for E-Government

2008

The terms electronic government (e-government) and digital government are used to refer to the utilization of the Internet and other information and communication technologies (ICT) effectively in public sectors. In e-government development activities, the concern is often in building new means to support and strengthen democracy (e.g., Watson, Alselsen, Evjemo, & Aarsæther, 1999). In other cases, the main concern may be in supporting the work of people in public sectors (e.g., Mustajärvi, 2003), or in building new kinds of services for citizens (e.g., Lyytikäinen, Tiitinen, & Salminen, 2000). Common to most development activities is the need to have the content of public sector inf…

Comparative Experimental and Theoretical Study of the Fe L-2,L-3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Com…

2019

The occupied and unoccupied electronic structures of three highly popular, closed shell organoiron complexes ([Fe(CO)(5)], [(eta(5)-C5H5 )Fe(CO)(mu-CO)](2), and [(eta(5)-C5H5)(2)Fe]) have been theoretically investigated by taking advantage of density functional theory (DFT) calculations coupled to the isolobal analogy (Elian et al. Inorg. Chem. 1976, 15, 1148). The adopted approach allowed us to look into the relative role played by the ligand -> Fe donation and the Fe -> ligand back-donation in title molecules, as well as to investigate how CO- (terminal or bridging) and [(eta(5)-C5H5)](-)-based pi* orbitals compete when these two ligands are simultaneously present as in [(eta(5)-C5H…

Semanttinen muunnos

2008

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin–spin coupling constants (SSCC) using polari…

2009

Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization‐consistent pcS‐n and pcJ‐n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…

H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐n and BHandH…

2009

Good performance of segmented contracted basis sets XZP, where X = D, T, Q and 5, for obtaining H2O, H2, HF, F2 and F2O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit extrapolation schemes were compared with experimental results, earlier literature data and benchmark ab initio results. Similar convergence patterns of shieldings obtained from calculations using general purpose XZP basis sets and from polarization‐consistent basis sets pcS‐n and pcJ‐n, where n = 0, 1, 2, 3 and 4, designed to accurately predict magnetic properties were observed. On the contrary, the SSCCs were more sensit…

Seasonal Changes in physiological parameters in young club level rowers

2013

Aims: To evaluate variations in biometrics, physiological and performance parameters over a seasonal training – from September to March - in club level young rowers. Methods: Six young rowers, age 13-15, affiliated with a rowing club member of the Italian Rowing Federation, were assessed three times at regular three-months intervals (September, December, and March) during the 2011 season. Biometrics evaluations included stature, body mass and body composition, whereas physiological assessments on rowing ergometer included maximum oxygen uptake (VO2max) obtained during an incremental test, and average power output values obtained during a 2000m trial (W2000) and during a 20-sec (W20) and a 6…

Bayesian chronological analyses consistent with synchronous age of 12,835-12,735 Cal BP for Younger Dryas boundary on four continents

2015

The Younger Dryas impact hypothesis posits that a cosmic impact across much of the Northern Hemisphere deposited the Younger Dryas boundary (YDB) layer, containing peak abundances in a variable assemblage of proxies, including magnetic and glassy impact-related spherules, high-temperature minerals and melt glass, nanodiamonds, carbon spherules, aciniform carbon, platinum, and osmium. Bayesian chronological modeling was applied to 354 dates from 23 stratigraphic sections in 12 countries on four continents to establish a modeled YDB age range for this event of 12,835-12,735 Cal B.P. at 95% probability. This range overlaps that of a peak in extraterrestrial platinum in the Greenland Ice Sheet …

DFT calculation of NMR delta(Cd-113) in cadmium complexes

2016

We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic met…

Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures

2011

Y-doped BaZrO(3) derivatives were studied by density functional theory (DFT) to investigate the local arrangements of the octahedral sites in Pm3m cubic frameworks. Single- and double substitution of zirconium by yttrium were considered, including in the presence of a nearby oxygen vacancy. Although the structural symmetry of undoped barium zirconate was not modified after yttrium doping, the presence of yttrium induced several differences in the oxygen sites around it, according to the local geometrical arrangement of yttrium in the host matrix. As an example, the differences between such oxygen sites were shown in the presence of a proton. In this case, different stabilization energies ch…

Interpreting Heterogeneous Geospatial Data Using Semantic Web Technologies

2016

International audience; The paper presents work on implementation of semantic technologies within a geospatial environment to provide a common base for further semantic interpretation. The work adds on the current works in similar areas where priorities are more on spatial data integration. We assert that having a common unified semantic view on heterogeneous datasets provides a dimension that allows us to extend beyond conventional concepts of searchability, reusability, composability and interoperability of digital geospatial data. It provides contextual understanding on geodata that will enhance effective interpretations through possible reasoning capabilities. We highlight this through …