Casini giannini - Eugenio casini panalytical

of Phase Composition in Ceramic Materials. Angelo Gavezzotti, historical perspective - Physical principles of intermolecular interactions: bonds and bonding - Empirical force fields, fitting techniques - Semi-empirical methods - The Coulomb-London-Pauli manifold - ab initio MO methods - Geometrical models of liquid, mesophase and crystalline materials. Therefore, "crystallite size" is normally smaller than "particle size". The main issues which make ftir spectroscopy villa casina maglie a technique complementary to diffraction are: (i) IR spectroscopy is sensitive to the short-range as well as to the long range environment; (ii) IR spectroscopy may be used for il diritambo casina vanvitelliana amorphous (including liquids, gases) as well as for crystalline. A brief overview of the main ab-initio methods will be given. Evolutionary simulation: Monte Carlo and Molecular Dynamics (3 hours) Angelo Gavezzotti The session could be preceded by a short (30 min) illustration of principles and relative merits of MC and. Abstract 12:30-13:45, lunch, chair, silvia Milita 13:45-14:15, fabiola Liscio, CNR-IMM, Bologna, combining giwaxs, gisaxs and XRR for a structural study of organic thin films. Some historical comments will be given in connection with different ways of core hole creation to obtain X-ray emission. Abstract 11:45-12:30, tobias Schulli, esrf, Grenoble, diffraction under imaging conditions: merging reciprocal and real space. Gobetto will be shown by using TopSpin, the Bruker software package for acquisition, processing and analyzing NMR data.

Methods and trends in molecular simulation of condensed phases. The Bloch functions of the slot periodic systems are expanded as linear combinations of atom centred Gaussian functions. Recently there has been a whole new approach called Automated Diffraction Tomography ADT which is changing the landscape of how electron crystallography is viewed as a tool for structure solution. Electron crystallography has traditionally been a last resort for structure solution due to the many difficulties in collecting the data and solving the structure. It only looks at the absolute value of the distance between the nearest neighbors. The KramersHeisenberg equation will be introduced and a graphical interpretation will be presented.

Highenergy xray scattering characterization of nanomaterials using a laboratory system. Some of the basic concepts of vibrational spectroscopy will trattoria casina be briefly introduced. A simplified form of the KramersHeisenberg equation is derived and examples using the density of states will be given.

Atsushi Urakawa, this lecture describes recent experimental efforts in combining XRD with vibrational spectroscopic techniques (IR/Raman).Common correlation methods to efficiently analyze obtained multi-probe (e.g.Besides a brief description of the information available from XAS useful in complementing XRD structure refinements (oxidation state, coordination geometry, radial distribution around selected elements the lesson will be focused on few case studies where combining average and local structural information can provide hints.

 

AIC2011 School Crystallography Beyond Diffraction

The need of merging statistical information from powder diffraction and local information from spectroscopy.CNR-IMM, cNR-isof, chair: Massimo Gazzano 9:15-9:30, silvia Milita, CNR-IMM, Bologna, opening.30-10:00.The limitations of this approach will be discussed and the notion of two-electron interactions is introduced.”