Multivariate analysis applications in x-ray diffraction

P Guccione, M Lopresti, M Milanesio, R Caliandro - Crystals, 2020 - mdpi.com
Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way
the large amount of data collected in X-ray diffraction experiments. Multi-wedge data …

Applications of modulation excitation spectroscopy in heterogeneous catalysis

P Müller, I Hermans - Industrial & Engineering Chemistry …, 2017 - ACS Publications
In situ and operando spectroscopic techniques are crucial for our understanding of complex
heterogeneously catalyzed reactions. Under actual reaction conditions, however, many …

[PDF][PDF] New features of the RootProf program for model-free analysis of unidimensional profiles

A Mazzone, M Lopresti, BD Belviso… - Journal of Applied …, 2023 - journals.iucr.org
The RootProf computer program applies multivariate model-free analysis to crystallographic
data and to any x, y experimental data in general. It has been enhanced with several new …

Structural dynamics of a nickel electrocatalyst during water splitting observed via the operando pair distribution function

R Caliandro, E Berretti, MV Pagliaro… - Cell Reports Physical …, 2024 - cell.com
Alkaline water electrolysis based on durable electrocatalysts made from Earth-abundant
metals like nickel is a crucial energy storage technology for the transition to renewable …

Probing the intrinsic and extrinsic origins of piezoelectricity in lead zirconate titanate single crystals

N Zhang, S Gorfman, H Choe, T Vergentev… - Journal of Applied …, 2018 - journals.iucr.org
The physical origin of the piezoelectric effect has been the focus of much research work.
While it is commonly accepted that the origins of piezoelectricity may be intrinsic (related to …

Principal component analysis (PCA) for powder diffraction data: towards unblinded applications

D Chernyshov, I Dovgaliuk, V Dyadkin, W van Beek - Crystals, 2020 - mdpi.com
We analyze the application of Principal Component Analysis (PCA) for untangling the main
contributions to changing diffracted intensities upon variation of site occupancy and lattice …

Frequency analysis for modulation-enhanced powder diffraction

D Chernyshov, V Dyadkin, W van Beek… - … A: Foundations and …, 2016 - journals.iucr.org
Periodic modulation of external conditions on a crystalline sample with a consequent
analysis of periodic diffraction response has been recently proposed as a tool to enhance …

Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction

P Guccione, L Palin, M Milanesio, BD Belviso… - Physical Chemistry …, 2018 - pubs.rsc.org
The development of two solid-state reactions, Xe absorption into MFI and molecular complex
formation, where samples are affected by changes of crystal lattice due to temperature or …

Principal component analysis for automatic extraction of solid-state kinetics from combined in situ experiments

P Guccione, L Palin, BD Belviso, M Milanesio… - Physical Chemistry …, 2018 - pubs.rsc.org
Solid-state reactivity is often studied by in situ experiments with a multi-technique approach,
where complementarity of different probes is exploited. In situ data are usually analysed …

Static and Dynamical Structural Investigations of Metal‐Oxide Nanocrystals by Powder X‐ray Diffraction: Colloidal Tungsten Oxide as a Case Study

R Caliandro, T Sibillano, BD Belviso… - …, 2016 - Wiley Online Library
We have developed a general X‐ray powder diffraction (XPD) methodology for the
simultaneous structural and compositional characterization of inorganic nanomaterials. The …