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Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms

npj computational materials, 2021-12, Vol.7 (1), p.1-13, Article 203

2021

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Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4512-4521

2015

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Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries

Journal of the American Chemical Society, 2021-05, Vol.143 (19), p.7326-7341

2021

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Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

Catalysis today, 2019-10, Vol.336, p.3-21

2019

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Revisiting the Extended X‑ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (32), p.7080-7091

2021

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Metal-organic frameworks: structure, properties, methods of synthesis and characterization

Russian chemical reviews, 2016-01, Vol.85 (3), p.280-307

2016

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Improving sensitivity of XANES structural fit to the bridged metal-metal coordination

Journal of synchrotron radiation, 2024-05, Vol.31 (Pt 3), p.447-455

2024

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Machine learning powered by principal component descriptors as the key for sorted structural fit of XANES

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (33), p.17873-17887

2021

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Universal spatial correlation functions for describing and reconstructing soil microstructure

PloS one, 2015-05, Vol.10 (5), p.e0126515-e0126515

2015

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Quantitative Analysis of the UV–Vis Spectra for Gold Nanoparticles Powered by Supervised Machine Learning

Journal of physical chemistry. C, 2021-04, Vol.125 (16), p.8656-8666

2021

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Development of a ReaxFF potential for Au–Pd

Journal of physics. Condensed matter, 2022-12, Vol.35 (6), p.65901

2022

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Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L 2,3 -Edge Near-Edge X-ray Absorption Fine Structures

Journal of the American Chemical Society, 2024-03, Vol.146 (11), p.7456-7466

2024

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Machine Learning Analysis of Reaction Parameters in UV-Mediated Synthesis of Gold Nanoparticles

Journal of physical chemistry. C, 2023-01, Vol.127 (2), p.1097-1108

2023

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Repair of complex ovine segmental mandibulectomy utilizing customized tissue engineered bony flaps

PloS one, 2023-02, Vol.18 (2), p.e0280481-e0280481

2023

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Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF

Radiation physics and chemistry (Oxford, England : 1993), 2020-10, Vol.175, p.108430, Article 108430

2020

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Structural Phase State of High-Entropy NbTiHfVZr Alloy

Physics of metals and metallography, 2023-08, Vol.124 (8), p.807-815

2023

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Synchrotron-based operando X-ray diffraction and X-ray absorption spectroscopy study of LiCo0.5Fe0.5PO4 mixed d-metal olivine cathode

Scientific reports, 2023-02, Vol.13 (1), p.2169-2169, Article 2169

2023

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Speciation of Ru Molecular Complexes in a Homogeneous Catalytic System: Fingerprint XANES Analysis Guided by Machine Learning

Journal of physical chemistry. C, 2021-12, Vol.125 (50), p.27844-27852

2021

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Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L2,3-Edge Near-Edge X‑ray Absorption Fine Structures

Journal of the American Chemical Society, 2024-03, Vol.146 (11), p.7456-7466

2024

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Deep Learning Classification of Colorectal Lesions Based on Whole Slide Images

Algorithms, 2022-10, Vol.15 (11), p.398

2022

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Optimal Dynamic Regimes for CO Oxidation Discovered by Reinforcement Learning

ACS omega, 2024-07, Vol.9 (26), p.27987-27997

2024

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Networked Control Systems for Connected and Automated Vehicles: Volume 2

Guda, Alexander

1, 2022

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Networked Control Systems for Connected and Automated Vehicles: Volume 1

Guda, Alexander

1, 2022

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Heat-stimuli-enhanced osteogenesis using clinically available biomaterials

PloS one, 2017-07, Vol.12 (7), p.e0181404-e0181404

2017

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Absorption of Hydrocarbons on Palladium Catalysts: From Simple Models Towards Machine Learning Analysis of X-ray Absorption Spectroscopy Data

Topics in catalysis, 2020-03, Vol.63 (1-2), p.58-65

2020

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Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms

Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients

Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries

Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

Revisiting the Extended X‑ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach

Metal-organic frameworks: structure, properties, methods of synthesis and characterization

Improving sensitivity of XANES structural fit to the bridged metal-metal coordination

Machine learning powered by principal component descriptors as the key for sorted structural fit of XANES

Universal spatial correlation functions for describing and reconstructing soil microstructure

Quantitative Analysis of the UV–Vis Spectra for Gold Nanoparticles Powered by Supervised Machine Learning

Development of a ReaxFF potential for Au–Pd

Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L 2,3 -Edge Near-Edge X-ray Absorption Fine Structures

Machine Learning Analysis of Reaction Parameters in UV-Mediated Synthesis of Gold Nanoparticles

Repair of complex ovine segmental mandibulectomy utilizing customized tissue engineered bony flaps

Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF

Structural Phase State of High-Entropy NbTiHfVZr Alloy

Synchrotron-based operando X-ray diffraction and X-ray absorption spectroscopy study of LiCo0.5Fe0.5PO4 mixed d-metal olivine cathode

Speciation of Ru Molecular Complexes in a Homogeneous Catalytic System: Fingerprint XANES Analysis Guided by Machine Learning

Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L2,3-Edge Near-Edge X‑ray Absorption Fine Structures

Deep Learning Classification of Colorectal Lesions Based on Whole Slide Images

Optimal Dynamic Regimes for CO Oxidation Discovered by Reinforcement Learning

Networked Control Systems for Connected and Automated Vehicles: Volume 2

Networked Control Systems for Connected and Automated Vehicles: Volume 1

Heat-stimuli-enhanced osteogenesis using clinically available biomaterials

Absorption of Hydrocarbons on Palladium Catalysts: From Simple Models Towards Machine Learning Analysis of X-ray Absorption Spectroscopy Data

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