“Inverting” X-ray absorption spectra of catalysts by machine learning in search for activity descriptors
J Timoshenko, AI Frenkel - Acs Catalysis, 2019 - ACS Publications
The rapid growth of methods emerging in the past decade for synthesis of “designer”
catalysts—ranging from the size and shape-selected nanoparticles to mass-selected …
catalysts—ranging from the size and shape-selected nanoparticles to mass-selected …
Neural network approach for characterizing structural transformations by X-ray absorption fine structure spectroscopy
The knowledge of the coordination environment around various atomic species in many
functional materials provides a key for explaining their properties and working mechanisms …
functional materials provides a key for explaining their properties and working mechanisms …
[HTML][HTML] Linking the evolution of catalytic properties and structural changes in copper–zinc nanocatalysts using operando EXAFS and neural-networks
Understanding the evolution of unique structural motifs in bimetallic catalysts under reaction
conditions, and linking them to the observed catalytic properties is necessary for the rational …
conditions, and linking them to the observed catalytic properties is necessary for the rational …
EDA: EXAFS data analysis software package
A Kuzmin - Physica B: Condensed Matter, 1995 - Elsevier
The present paper describes the EXAFS data analysis software package, called EDA,
originally developed by the author for IBM PC compatible computers. It consists of a set of …
originally developed by the author for IBM PC compatible computers. It consists of a set of …
Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy
Despite increasing attention for the recently found ferro-and antiferroelectric properties, the
polymorphism in hafnia-and zirconia-based thin films is still not sufficiently understood. In …
polymorphism in hafnia-and zirconia-based thin films is still not sufficiently understood. In …
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
The contribution of static and thermal disorder is one of the largest challenges for the
accurate determination of the atomic structure from the extended X-ray absorption fine …
accurate determination of the atomic structure from the extended X-ray absorption fine …
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
D Bocharov, M Chollet, M Krack, J Bertsch… - Progress in Nuclear …, 2017 - Elsevier
Uranium L 3-edge X-ray absorption spectroscopy was used to study the atomic structure of
uranium dioxide (UO 2). The extended X-ray absorption fine structure (EXAFS) was …
uranium dioxide (UO 2). The extended X-ray absorption fine structure (EXAFS) was …
Thermal disorder and correlation effects in anti-perovskite-type copper nitride
Abstract Reverse Monte Carlo simulations coupled with evolutionary algorithm were
employed for the analysis of the temperature dependent (10–300 K) Cu K-edge extended X …
employed for the analysis of the temperature dependent (10–300 K) Cu K-edge extended X …
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
Scandium fluoride (ScF 3) belongs to a class of negative thermal expansion (NTE) materials.
It shows a strong lattice contraction up to about 1000 K switching to expansion at higher …
It shows a strong lattice contraction up to about 1000 K switching to expansion at higher …
ZnO–TiO2: Synthesis, Characterization and Evaluation of Photo Catalytic Activity towards Degradation of Methyl Orange
Here in, we report the synthesis and characterization of ZnO–TiO2 composite as a potential
photo catalyst for photo degradation of methyl orange under UV irradiation. ZnO–TiO2 with …
photo catalyst for photo degradation of methyl orange under UV irradiation. ZnO–TiO2 with …