XAFS and thermodynamic variables (pressure and temperature) to investigate matter
Di Cicco, A. and
Filipponi, A.,
International Tables for Crystallography
(2023).
Early view chapter
[ doi:10.1107/S1574870720008496 ]
and T conditions can be found in the relevant literature: see, for example, Itié et al. (2016), Di Cicco &
Filipponi (2015), Abe et al. (2018) and references therein.
Knowledge of the fundamental physical properties of systems under ...
Liquids, glasses and amorphous solids
Di Cicco, A. and
Filipponi, A.,
International Tables for Crystallography
(2021).
Early view chapter
[ doi:10.1107/S1574870720003559 ]
with the classical T = 0 K inherent structure of the system. A general expression (
Filipponi et al., 1995) for the XAFS structural signal χ (k) is given in terms of the n -body distribution functions g n ({ r }) (where { r ...
GNXAS. I. Phase shifts and signal calculations
Filipponi, A.,
Natoli, C. R. and
Di Cicco, A.,
International Tables for Crystallography
(2020).
Early view chapter
[ doi:10.1107/S1574870720003286 ]
Tables for Crystallography) GNXAS. I. Phase shifts and signal calculations
The GNXAS package has been under development since 1990 and its theoretical background has been thoroughly described in two main articles (
Filipponi et al ...
GNXAS. II. Structural refinement of experimental data
Filipponi, A.,
Di Cicco, A. and
Natoli, C. R.,
International Tables for Crystallography
(2021).
Early view chapter
[ doi:10.1107/S1574870720003390 ]
the possibility of multi-edge fitting. The input is the experimental spectrum (or spectra) and the signals required for modelling as calculated for the reference structure from the PHAGEN / GNXAS suite (
Filipponi et al., 2020). Its main features ...
