40 research outputs found
Free small nanoclusters of titanium : XANES study
No full textX-ray absorption near-edge structure (XANES) spectra at the Ti L-2,L-3-edge of small titanium nanoclusters have been studied. XANES spectra have been measured at the GasPhase beamline of Elettra synchrotron radiation facility. For theoretical interpretation of XANES, both self-consistent full multiple-scattering theory within time-dependent local density approximation (TDLDA) and non-muffin-tin finite difference method (FDM) were applied
X-ray absorption near edge spectroscopy of transferrins: a theoretical and experimental probe of the metal site local structure
No full textonline publication 28 Februar
X-ray Absorption Near Edge Spectroscopy of transferrins: a theoretical and experimental probe of the metal site local structure
No full textPotential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure
No full textGeometry structure optimization of the potential antitumor agent Au(bipy)(OH)2 was
carried out by means of density functional theory simulations. The experimental Au L3-edge Xray
absorption near edge structure (XANES) spectrum of Au(bipy)(OH)2 was obtained. The
theoretical Au L3-XANES spectra of the gold(III) complex Au(bipy)(OH)2 were simulated
using both the self-consistent real-space full multiple scattering theory within the muffin-tin
approximation for the potential shape and the full-potential finite difference method. The
comparison of the theoretical spectra with the experimental XANES is discussed. The exact
local atomic structure of gold complex Au(bipy)(OH)2 has been defined by two independent ab
initio methods
Strategic marketing audit in business management Стратегический маркетинговый аудит в управлении предприятием
No full textThe author of the article presents own definition of the term «strategic marketing audit», identifies its goals and aims and considers stages of the process of strategic marketing audit.В статье приведено авторское определение понятия «стратегический маркетинговый аудит», определены его цель и задачи, обоснованы этапы процесса стратегического маркетингового аудита
Local and electronic structure of free NaCl clusters as the cluster size function: Analysis by XANES and DFT methods
No full text
