In Situ/Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy
J Timoshenko, B Roldan Cuenya - Chemical reviews, 2020 - ACS Publications
During the last decades, X-ray absorption spectroscopy (XAS) has become an
indispensable method for probing the structure and composition of heterogeneous catalysts …
indispensable method for probing the structure and composition of heterogeneous catalysts …
Machine learning in electron microscopy for advanced nanocharacterization: current developments, available tools and future outlook
In the last few years, electron microscopy has experienced a new methodological paradigm
aimed to fix the bottlenecks and overcome the challenges of its analytical workflow. Machine …
aimed to fix the bottlenecks and overcome the challenges of its analytical workflow. Machine …
“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 …
Ceramic science of crystal defect cores
Ceramic materials are polycrystalline solids that are made up of metal and non-metal
elements, and inorganic crystal grains with specific crystal structures are fundamental …
elements, and inorganic crystal grains with specific crystal structures are fundamental …
Nanoinformatics, and the big challenges for the science of small things
The combination of computational chemistry and computational materials science with
machine learning and artificial intelligence provides a powerful way of relating structural …
machine learning and artificial intelligence provides a powerful way of relating structural …
Drawing phase diagrams of random quantum systems by deep learning the wave functions
T Ohtsuki, T Mano - Journal of the Physical Society of Japan, 2020 - journals.jps.jp
Applications of neural networks to condensed matter physics are becoming popular and
beginning to be well accepted. Obtaining and representing the ground and excited state …
beginning to be well accepted. Obtaining and representing the ground and excited state …
Machine learning approaches for ELNES/XANES
T Mizoguchi, S Kiyohara - Microscopy, 2020 - academic.oup.com
Materials characterization is indispensable for materials development. In particular,
spectroscopy provides atomic configuration, chemical bonding and vibrational information …
spectroscopy provides atomic configuration, chemical bonding and vibrational information …
Machine learning enhanced spectroscopic analysis: towards autonomous chemical mixture characterization for rapid process optimization
A Angulo, L Yang, ES Aydil, MA Modestino - Digital Discovery, 2022 - pubs.rsc.org
Autonomous chemical process development and optimization methods use algorithms to
explore the operating parameter space based on feedback from experimentally determined …
explore the operating parameter space based on feedback from experimentally determined …
Prediction of the Ground-State Electronic Structure from Core-Loss Spectra of Organic Molecules by Machine Learning
PY Chen, K Shibata, K Hagita, T Miyata… - The Journal of …, 2023 - ACS Publications
The core-loss spectrum reflects the partial density of states (PDOS) of the unoccupied states
at the excited state and is a powerful analytical technique to investigate local atomic and …
at the excited state and is a powerful analytical technique to investigate local atomic and …
Learning excited states from ground states by using an artificial neural network
Excited states are different quantum states from their ground states, and spectroscopy
methods that can assess excited states are widely used in materials characterization …
methods that can assess excited states are widely used in materials characterization …