“Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors
Abstract
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 clusters, to precisely engineered bimetallic surfaces, to single site and pair site catalysts—has opened opportunities for tailoring the catalyst structure for the desired activity and selectivity. It has also sharpened the need for developing approaches to the operando characterization, ones that identify the catalytic active sites and follow their evolutions in reaction conditions. Commonly used methods for determination of the activity descriptors in the nanocatalysts, based on the correlation between the changes in catalyst performance and evolution of its structural and electronic properties, are hampered by the paucity of experimental techniques that can detect such properties with high accuracy and in reaction conditions. Out of many such techniques, X-ray absorption spectroscopy (XAS) stands out as an element-specific method that is very sensitive to the local geometric and electronic properties of the metal atoms and their surroundings and, therefore, is able to track catalyst structure modifications in operando conditions. Despite the vast amount of structure-specific information (such as, e.g., the charge states and radial distribution function of neighbors of selected atomic species) stored in the XAS data ofmore »
- Authors:
-
- Max Planck Society, Berlin (Germany). Fritz-Haber-Inst., Dept. of Interface Science;
- Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC); Harvard Univ., Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC)
- OSTI Identifier:
- 1595081
- Grant/Contract Number:
- SC0012573; SC0012704; FG02-03ER15476
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 11; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Timoshenko, Janis, and Frenkel, Anatoly I. “Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors. United States: N. p., 2019.
Web. doi:10.1021/acscatal.9b03599.
Timoshenko, Janis, & Frenkel, Anatoly I. “Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors. United States. https://doi.org/10.1021/acscatal.9b03599
Timoshenko, Janis, and Frenkel, Anatoly I. Fri .
"“Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors". United States. https://doi.org/10.1021/acscatal.9b03599. https://www.osti.gov/servlets/purl/1595081.
@article{osti_1595081,
title = {“Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors},
author = {Timoshenko, Janis and Frenkel, Anatoly I.},
abstractNote = {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 clusters, to precisely engineered bimetallic surfaces, to single site and pair site catalysts—has opened opportunities for tailoring the catalyst structure for the desired activity and selectivity. It has also sharpened the need for developing approaches to the operando characterization, ones that identify the catalytic active sites and follow their evolutions in reaction conditions. Commonly used methods for determination of the activity descriptors in the nanocatalysts, based on the correlation between the changes in catalyst performance and evolution of its structural and electronic properties, are hampered by the paucity of experimental techniques that can detect such properties with high accuracy and in reaction conditions. Out of many such techniques, X-ray absorption spectroscopy (XAS) stands out as an element-specific method that is very sensitive to the local geometric and electronic properties of the metal atoms and their surroundings and, therefore, is able to track catalyst structure modifications in operando conditions. Despite the vast amount of structure-specific information (such as, e.g., the charge states and radial distribution function of neighbors of selected atomic species) stored in the XAS data of catalysts, extracting it from the spectra is challenging, especially in the conditions of low metal weight loading, nanoscale dimensions, heterogeneous size and composition distributions, and harsh reaction environment. In this Perspective, we discuss the recent developments in XAS data analysis achieved by employing supervised and unsupervised machine learning (ML) methods for structural characterization of catalysts. By benefiting from the sensitivity of ML methods to subtle variations in experimental data, a previously “hidden” relationship between the X-ray absorption spectrum and descriptors of material’s structure and/or composition can be found, as illustrated on representative examples of mono-, hetero-, and nonmetallic catalysts. In the case of supervised ML, the experimental spectra can be rapidly “inverted”, and the structure of the catalyst can be tracked in real time and in reaction conditions. Finally, emerging opportunities for catalysis research that the ML methods enable, such as high-throughput data analysis, and their applications to other experimental probes of catalyst structure are discussed.},
doi = {10.1021/acscatal.9b03599},
journal = {ACS Catalysis},
number = 11,
volume = 9,
place = {United States},
year = {Fri Sep 27 00:00:00 EDT 2019},
month = {Fri Sep 27 00:00:00 EDT 2019}
}
Web of Science
Works referenced in this record:
Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts
journal, January 2012
- Frenkel, Anatoly I.
- Chemical Society Reviews, Vol. 41, Issue 24
Synchrotron Studies of Catalysts: From XAFS to QEXAFS and Beyond
journal, January 2009
- Grunwaldt, Jan-Dierk; Frenkel, Anatoly I.
- Synchrotron Radiation News, Vol. 22, Issue 1
Structural characterization of heterogeneous RhAu nanoparticles from a microwave-assisted synthesis
journal, January 2018
- Duan, Zhiyao; Timoshenko, Janis; Kunal, Pranaw
- Nanoscale, Vol. 10, Issue 47
Deep learning
journal, May 2015
- LeCun, Yann; Bengio, Yoshua; Hinton, Geoffrey
- Nature, Vol. 521, Issue 7553
First-principles calculations of x-ray absorption near edge structure and energy loss near edge structure: present and future
journal, February 2009
- Tanaka, Isao; Mizoguchi, Teruyasu
- Journal of Physics: Condensed Matter, Vol. 21, Issue 10
Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations
journal, October 2016
- Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem
- ACS Nano, Vol. 11, Issue 12
Wavelet data analysis of EXAFS spectra
journal, June 2009
- Timoshenko, J.; Kuzmin, A.
- Computer Physics Communications, Vol. 180, Issue 6
Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure
journal, January 2016
- Timoshenko, Janis; Shivhare, Atal; Scott, Robert W. J.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 29
Application of time-resolved in-situ X-ray absorption spectroscopy in solid-state chemistry
journal, July 2003
- Ressler, T.
- Analytical and Bioanalytical Chemistry, Vol. 376, Issue 5
Probing structural relaxation in nanosized catalysts by combining EXAFS and reverse Monte Carlo methods
journal, February 2017
- Timoshenko, Janis; Frenkel, Anatoly I.
- Catalysis Today, Vol. 280
Machine learning in catalysis
journal, April 2018
- Kitchin, John R.
- Nature Catalysis, Vol. 1, Issue 4
MANTiS : a program for the analysis of X-ray spectromicroscopy data
journal, July 2014
- Lerotic, Mirna; Mak, Rachel; Wirick, Sue
- Journal of Synchrotron Radiation, Vol. 21, Issue 5
Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO
journal, October 2014
- Timoshenko, J.; Anspoks, A.; Kalinko, A.
- Acta Materialia, Vol. 79
XANES-TPR Study of Cu-Pd Bimetallic Catalysts: Application of Factor Analysis
journal, August 1995
- Fernandez-Garcia, M.; Marquez Alvarez, C.; Haller, G. L.
- The Journal of Physical Chemistry, Vol. 99, Issue 33
Band-Gap Energy as a Descriptor of Catalytic Activity for Propene Oxidation over Mixed Metal Oxide Catalysts
journal, September 2014
- Getsoian, Andrew “Bean”; Zhai, Zheng; Bell, Alexis T.
- Journal of the American Chemical Society, Vol. 136, Issue 39
The Emergence of Nonbulk Properties in Supported Metal Clusters: Negative Thermal Expansion and Atomic Disorder in Pt Nanoclusters Supported on γ-Al 2 O 3
journal, May 2009
- Sanchez, Sergio I.; Menard, Laurent D.; Bram, Ariella
- Journal of the American Chemical Society, Vol. 131, Issue 20
Solving the 3D structure of metal nanoparticles
journal, January 2007
- Frenkel, Anatoly
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 222, Issue 11/2007
Progress in the theory and interpretation of XANES
journal, January 2005
- Rehr, J. J.; Ankudinov, A. L.
- Coordination Chemistry Reviews, Vol. 249, Issue 1-2
Sensitivity of Pt x-ray absorption near edge structure to the morphology of small Pt clusters
journal, February 2002
- Ankudinov, A. L.; Rehr, J. J.; Low, John J.
- The Journal of Chemical Physics, Vol. 116, Issue 5
Learning the parts of objects by non-negative matrix factorization
journal, October 1999
- Lee, Daniel D.; Seung, H. Sebastian
- Nature, Vol. 401, Issue 6755
Evaluation of Reoxidation Thresholds for γ-Al 2 O 3 -Supported Cobalt Catalysts under Fischer–Tropsch Synthesis Conditions
journal, February 2017
- Tsakoumis, Nikolaos E.; Walmsley, John C.; Rønning, Magnus
- Journal of the American Chemical Society, Vol. 139, Issue 10
Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches
journal, October 2019
- Guda, Alexander A.; Guda, Sergey A.; Lomachenko, Kirill A.
- Catalysis Today, Vol. 336
Cluster analysis of soft X-ray spectromicroscopy data
journal, July 2004
- Lerotic, M.; Jacobsen, C.; Schäfer, T.
- Ultramicroscopy, Vol. 100, Issue 1-2
Reduction of CuO and Cu 2 O with H 2 : H Embedding and Kinetic Effects in the Formation of Suboxides
journal, September 2003
- Kim, Jae Y.; Rodriguez, José A.; Hanson, Jonathan C.
- Journal of the American Chemical Society, Vol. 125, Issue 35
Metallic Corner Atoms in Gold Clusters Supported on Rutile Are the Dominant Active Site during Water−Gas Shift Catalysis
journal, October 2010
- Williams, W. Damion; Shekhar, Mayank; Lee, Wen-Sheng
- Journal of the American Chemical Society, Vol. 132, Issue 40
Development of the EXELFS technique for high accuracy structural information
journal, July 1995
- Qian, Maoxu; Sarikaya, Mehmet; Stern, Edward A.
- Ultramicroscopy, Vol. 59, Issue 1-4
EXELFS analysis of amorphous and crystalline silicon carbide
journal, April 1991
- Martin, J. M.; Mansot, J. L.
- Journal of Microscopy, Vol. 162, Issue 1
Shape-Dependent Catalytic Properties of Pt Nanoparticles
journal, November 2010
- Mostafa, Simon; Behafarid, Farzad; Croy, Jason R.
- Journal of the American Chemical Society, Vol. 132, Issue 44
Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexity
journal, January 2017
- Martini, A.; Borfecchia, E.; Lomachenko, K. A.
- Chemical Science, Vol. 8, Issue 10
Advances in the Development of Novel Cobalt Fischer−Tropsch Catalysts for Synthesis of Long-Chain Hydrocarbons and Clean Fuels
journal, May 2007
- Khodakov, Andrei Y.; Chu, Wei; Fongarland, Pascal
- Chemical Reviews, Vol. 107, Issue 5
Advanced imaging techniques for assessment of structure, composition and function in biofilm systems
journal, April 2010
- Neu, Thomas R.; Manz, Bertram; Volke, Frank
- FEMS Microbiology Ecology, Vol. 72, Issue 1
Phase-Contact Engineering in Mono- and Bimetallic Cu-Ni Co-catalysts for Hydrogen Photocatalytic Materials
journal, January 2018
- Muñoz-Batista, Mario J.; Motta Meira, Debora; Colón, Gerardo
- Angewandte Chemie International Edition, Vol. 57, Issue 5
Multivariate curve resolution applied to second order data
journal, November 1995
- Tauler, Roma
- Chemometrics and Intelligent Laboratory Systems, Vol. 30, Issue 1
High-throughput computational X-ray absorption spectroscopy
journal, July 2018
- Mathew, Kiran; Zheng, Chen; Winston, Donald
- Scientific Data, Vol. 5, Issue 1
Comment on “Operando DRIFTS and XANES Study of Deactivating Effect of CO 2 on a Ce 0.8 Cu 0.2 O 2 CO-PROX Catalyst”
journal, October 2011
- Bazin, D.; Rehr, J. J.
- The Journal of Physical Chemistry C, Vol. 115, Issue 46
Anomalous Structural Disorder in Supported Pt Nanoparticles
journal, July 2017
- Vila, Fernando D.; Rehr, John J.; Nuzzo, Ralph G.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 14
Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering
journal, January 1998
- Shirley, Eric L.
- Physical Review Letters, Vol. 80, Issue 4
MCR-ALS GUI 2.0: New features and applications
journal, January 2015
- Jaumot, Joaquim; de Juan, Anna; Tauler, Romà
- Chemometrics and Intelligent Laboratory Systems, Vol. 140
Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy
journal, September 2018
- Kiyohara, Shin; Miyata, Tomohiro; Tsuda, Koji
- Scientific Reports, Vol. 8, Issue 1
An activity and XANES study of Mn-promoted, Fe-based Fischer–Tropsch catalysts
journal, February 2010
- Campos, Andrew; Lohitharn, Nattaporn; Roy, Amitava
- Applied Catalysis A: General, Vol. 375, Issue 1
Automatic oxidation threshold recognition of XAFS data using supervised machine learning
journal, January 2019
- Miyazato, Itsuki; Takahashi, Lauren; Takahashi, Keisuke
- Molecular Systems Design & Engineering, Vol. 4, Issue 5
Radial distribution function in x-ray-absorption fine structure
journal, July 1992
- Stern, Edward A.; Ma, Yanjun; Hanske-Petitpierre, Olivier
- Physical Review B, Vol. 46, Issue 2
X-ray-absorption spectroscopy and n -body distribution functions in condensed matter. I. Theory
journal, December 1995
- Filipponi, Adriano; Di Cicco, Andrea; Natoli, Calogero Renzo
- Physical Review B, Vol. 52, Issue 21
Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations
journal, September 2008
- Vila, F.; Rehr, J. J.; Kas, J.
- Physical Review B, Vol. 78, Issue 12
The Problem with Determining Atomic Structure at the Nanoscale
journal, April 2007
- Billinge, S. J. L.; Levin, I.
- Science, Vol. 316, Issue 5824
Thermochromism in polydiacetylene-metal oxide nanocomposites
journal, January 2012
- Patlolla, Anitha; Zunino, James; Frenkel, Anatoly I.
- Journal of Materials Chemistry, Vol. 22, Issue 14
Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations
journal, June 2019
- Timoshenko, J.; Duan, Z.; Henkelman, G.
- Annual Review of Analytical Chemistry, Vol. 12, Issue 1
Dopant Structure in FeCl 3 -doped Polyacetylene Studied by X-Ray Absorption Spectroscopy and X-Ray Photoelectron Spectroscopy
journal, July 1985
- Asakura, Kiyotaka; Ikemoto, Isao; Kuroda, Haruo
- Bulletin of the Chemical Society of Japan, Vol. 58, Issue 7
Estimating the number of pure chemical components in a mixture by X-ray absorption spectroscopy
journal, July 2014
- Manceau, Alain; Marcus, Matthew; Lenoir, Thomas
- Journal of Synchrotron Radiation, Vol. 21, Issue 5
Coordination-dependent surface atomic contraction in nanocrystals revealed by coherent diffraction
journal, March 2008
- Huang, W. J.; Sun, R.; Tao, J.
- Nature Materials, Vol. 7, Issue 4
Solving the structure of reaction intermediates by time-resolved synchrotron x-ray absorption spectroscopy
journal, December 2008
- Wang, Qi; Hanson, Jonathan C.; Frenkel, Anatoly I.
- The Journal of Chemical Physics, Vol. 129, Issue 23
Quantum mechanics–molecular dynamics approach to the interpretation of x-ray absorption spectra
journal, January 2009
- Kuzmin, A.; Evarestov, R. A.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 5
Is There a Negative Thermal Expansion in Supported Metal Nanoparticles? An in Situ X-ray Absorption Study Coupled with Neural Network Analysis
journal, July 2019
- Timoshenko, Janis; Ahmadi, Mahdi; Roldan Cuenya, Beatriz
- The Journal of Physical Chemistry C, Vol. 123, Issue 33
Tuning the Structure of Pt Nanoparticles through Support Interactions: An in Situ Polarized X-ray Absorption Study Coupled with Atomistic Simulations
journal, March 2019
- Ahmadi, M.; Timoshenko, J.; Behafarid, F.
- The Journal of Physical Chemistry C, Vol. 123, Issue 16
Machine Learning in Materials Science
book, January 2016
- Mueller, Tim; Kusne, Aaron Gilad; Ramprasad, Rampi
- Reviews in Computational Chemistry, Vol. 29
In situ coarsening study of inverse micelle-prepared Pt nanoparticles supported on γ-Al2O3: pretreatment and environmental effects
journal, January 2012
- Matos, J.; Ono, L. K.; Behafarid, F.
- Physical Chemistry Chemical Physics, Vol. 14, Issue 32
Multivariate curve resolution applied to in situ X-ray absorption spectroscopy data: An efficient tool for data processing and analysis
journal, August 2014
- Voronov, Alexey; Urakawa, Atsushi; Beek, Wouter van
- Analytica Chimica Acta, Vol. 840
On surface stress and surface tension
journal, October 1968
- Mays, C. W.; Vermaak, J. S.; Kuhlmann-Wilsdorf, D.
- Surface Science, Vol. 12, Issue 2
Neural Network-Based Active Learning in Multivariate Calibration
journal, November 2012
- Ukil, Abhisek; Bernasconi, Jakob
- IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews), Vol. 42, Issue 6
Understanding the x-ray absorption spectra of early transition elements
journal, November 2010
- Laskowski, Robert; Blaha, Peter
- Physical Review B, Vol. 82, Issue 20
Imaging Catalysts at Work: A Hierarchical Approach from the Macro- to the Meso- and Nano-scale
journal, November 2012
- Grunwaldt, Jan-Dierk; Wagner, Jakob B.; Dunin-Borkowski, Rafal E.
- ChemCatChem, Vol. 5, Issue 1
Automated generation and ensemble-learned matching of X-ray absorption spectra
journal, March 2018
- Zheng, Chen; Mathew, Kiran; Chen, Chi
- npj Computational Materials, Vol. 4, Issue 1
Cluster analysis in soft X-ray spectromicroscopy: Finding the patterns in complex specimens
journal, June 2005
- Lerotic, M.; Jacobsen, C.; Gillow, J. B.
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 144-147
Structure of the methanol synthesis catalyst determined by in situHERFD XAS and EXAFS
journal, January 2012
- Kleymenov, Evgeny; Sa, Jacinto; Abu-Dahrieh, Jehad
- Catal. Sci. Technol., Vol. 2, Issue 2
The Nuclearity of the Active Site for Methane to Methanol Conversion in Cu-Mordenite: A Quantitative Assessment
journal, October 2018
- Pappas, Dimitrios K.; Martini, Andrea; Dyballa, Michael
- Journal of the American Chemical Society, Vol. 140, Issue 45
Size-controlled synthesis and characterization of thiol-stabilized gold nanoparticles
journal, November 2005
- Frenkel, A. I.; Nemzer, S.; Pister, I.
- The Journal of Chemical Physics, Vol. 123, Issue 18
Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis
journal, December 2017
- Sinthika, S.; Waghmare, Umesh V.; Thapa, Ranjit
- Small, Vol. 14, Issue 10
Combining operando techniques in one spectroscopic-reaction cell: New opportunities for elucidating the active site and related reaction mechanism in catalysis
journal, March 2006
- Tinnemans, Stan J.; Mesu, J. Gerbrand; Kervinen, Kaisa
- Catalysis Today, Vol. 113, Issue 1-2
EXAFS and principal component analysis: a new shell game
journal, May 1999
- Wasserman, S. R.; Allen, P. G.; Shuh, D. K.
- Journal of Synchrotron Radiation, Vol. 6, Issue 3
Mesoscale Phase Distribution in Single Particles of LiFePO 4 following Lithium Deintercalation
journal, April 2013
- Boesenberg, Ulrike; Meirer, Florian; Liu, Yijin
- Chemistry of Materials, Vol. 25, Issue 9
Interpretation of EXAFS in ReO 3 using molecular dynamics simulations
journal, November 2009
- Kalinko, A.; Evarestov, R. A.; Kuzmin, A.
- Journal of Physics: Conference Series, Vol. 190
TXM-Wizard : a program for advanced data collection and evaluation in full-field transmission X-ray microscopy
journal, January 2012
- Liu, Yijin; Meirer, Florian; Williams, Phillip A.
- Journal of Synchrotron Radiation, Vol. 19, Issue 2
Determination of metal particle sizes from EXAFS
journal, August 1994
- Clausena, B. S.; Topsøe, H.; Hansen, L. B.
- Catalysis Today, Vol. 21, Issue 1
Predicting the performance of oxidation catalysts using descriptor models
journal, January 2016
- Madaan, Neetika; Shiju, N. Raveendran; Rothenberg, Gadi
- Catalysis Science & Technology, Vol. 6, Issue 1
EXAFS and XANES analysis of oxides at the nanoscale
journal, October 2014
- Kuzmin, Alexei; Chaboy, Jesús
- IUCrJ, Vol. 1, Issue 6
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Representing molecular and materials data for unsupervised machine learning
journal, April 2018
- Swann, E.; Sun, B.; Cleland, D. M.
- Molecular Simulation, Vol. 44, Issue 11
Computer-aided molecular design using genetic algorithms
journal, September 1994
- Venkatasubramanian, V.; Chan, K.; Caruthers, J. M.
- Computers & Chemical Engineering, Vol. 18, Issue 9
Perspective: Size selected clusters for catalysis and electrochemistry
journal, March 2018
- Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro
- The Journal of Chemical Physics, Vol. 148, Issue 11
Ligands Make the Difference! Molecular Insights into Cr VI /SiO 2 Phillips Catalyst during Ethylene Polymerization
journal, September 2017
- Barzan, Caterina; Piovano, Alessandro; Braglia, Luca
- Journal of the American Chemical Society, Vol. 139, Issue 47
Probing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles
journal, February 2015
- Chill, Samuel T.; Anderson, Rachel M.; Yancey, David F.
- ACS Nano, Vol. 9, Issue 4
First principles methods using CASTEP
journal, January 2005
- Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J.
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6
Activation of Mo and V oxides supported on ZSM-5 zeolite catalysts followed by in situ XAS and XRD and their uses in oxydehydration of glycerol
journal, February 2020
- Possato, Luiz G.; Acevedo, Mauro D.; Padró, Cristina L.
- Molecular Catalysis, Vol. 481
Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters
conference, January 2007
- Glasner, Dana; Frenkel, Anatoly I.
- X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings
Copper Cluster Size Effect in Methanol Synthesis from CO 2
journal, May 2017
- Yang, Bing; Liu, Cong; Halder, Avik
- The Journal of Physical Chemistry C, Vol. 121, Issue 19
Unusual Non-Bulk Properties in Nanoscale Materials: Thermal Metal−Metal Bond Contraction of γ-Alumina-Supported Pt Catalysts
journal, September 2006
- Kang, Joo H.; Menard, Laurent D.; Nuzzo, Ralph G.
- Journal of the American Chemical Society, Vol. 128, Issue 37
Multivariate curve resolution analysis applied to time-resolved synchrotron X-ray Absorption Spectroscopy monitoring of the activation of copper alumina catalyst
journal, June 2014
- Cassinelli, Wellington H.; Martins, Leandro; Passos, Aline R.
- Catalysis Today, Vol. 229
Multivariate curve resolution: A review of advanced and tailored applications and challenges
journal, February 2013
- Ruckebusch, C.; Blanchet, L.
- Analytica Chimica Acta, Vol. 765
Catalyst design: knowledge extraction from high-throughput experimentation
journal, May 2003
- Caruthers, J. M.; Lauterbach, J. A.; Thomson, K. T.
- Journal of Catalysis, Vol. 216, Issue 1-2
On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments
journal, January 2015
- Prasai, Binay; Wilson, A. R.; Wiley, B. J.
- Nanoscale, Vol. 7, Issue 42
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles
journal, October 2017
- Timoshenko, Janis; Lu, Deyu; Lin, Yuewei
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 20
Integrating high-throughput characterization into combinatorial heterogeneous catalysis: unsupervised construction of quantitative structure/property relationship models
journal, June 2005
- Corma, A.; Serra, J.; Serna, P.
- Journal of Catalysis, Vol. 232, Issue 2
Classification of local chemical environments from x-ray absorption spectra using supervised machine learning
journal, March 2019
- Carbone, Matthew R.; Yoo, Shinjae; Topsakal, Mehmet
- Physical Review Materials, Vol. 3, Issue 3
Matching the organic and inorganic counterparts during nucleation and growth of copper-based nanoparticles – in situ spectroscopic studies
journal, January 2015
- Staniuk, Malwina; Zindel, Daniel; van Beek, Wouter
- CrystEngComm, Vol. 17, Issue 36
Operando DRIFTS and XANES Study of Deactivating Effect of CO 2 on a Ce 0.8 Cu 0.2 O 2 CO-PROX Catalyst
journal, October 2010
- Gamarra, Daniel; Fernández-García, Marcos; Belver, Carolina
- The Journal of Physical Chemistry C, Vol. 114, Issue 43
Testing interaction models by using x-ray absorption spectroscopy: solid Pb
journal, March 2002
- Cicco, Andrea Di; Minicucci, Marco; Principi, Emiliano
- Journal of Physics: Condensed Matter, Vol. 14, Issue 12
Exact and Approximation Algorithms for Clustering
journal, June 2002
- Agarwal, P. K.; Procopiuc, C. M.
- Algorithmica, Vol. 33, Issue 2
Speciation of Ruthenium as a Reduction Promoter of Silica-Supported Co Catalysts: A Time-Resolved in Situ XAS Investigation
journal, January 2015
- Hong, Jingping; Marceau, Eric; Khodakov, Andrei Y.
- ACS Catalysis, Vol. 5, Issue 2
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
journal, January 2016
- Cuny, Jérôme; Xie, Yu; Pickard, Chris J.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 2
Particle Size Effects in the Catalytic Electroreduction of CO 2 on Cu Nanoparticles
journal, May 2014
- Reske, Rulle; Mistry, Hemma; Behafarid, Farzad
- Journal of the American Chemical Society, Vol. 136, Issue 19
Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology
journal, July 2007
- Shen, Yang; Bax, Ad
- Journal of Biomolecular NMR, Vol. 38, Issue 4
Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles
journal, November 2008
- Tao, F.; Grass, M. E.; Zhang, Y.
- Science, Vol. 322, Issue 5903
Thermodynamic properties of Pt nanoparticles: Size, shape, support, and adsorbate effects
journal, December 2011
- Roldan Cuenya, B.; Alcántara Ortigoza, M.; Ono, L. K.
- Physical Review B, Vol. 84, Issue 24
Structure of Copper Microclusters Isolated in Solid Argon
journal, May 1986
- Montano, P. A.; Shenoy, G. K.; Alp, E. E.
- Physical Review Letters, Vol. 56, Issue 19
Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques
journal, February 2013
- Bordiga, Silvia; Groppo, Elena; Agostini, Giovanni
- Chemical Reviews, Vol. 113, Issue 3
A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements
journal, November 2014
- Seidler, G. T.; Mortensen, D. R.; Remesnik, A. J.
- Review of Scientific Instruments, Vol. 85, Issue 11
Parameter-free calculations of X-ray spectra with FEFF9
journal, January 2010
- Rehr, John J.; Kas, Joshua J.; Vila, Fernando D.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 21
A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles
journal, January 2013
- Yancey, David F.; Chill, Samuel T.; Zhang, Liang
- Chemical Science, Vol. 4, Issue 7
Cluster Assemblies Produced by Aggregation of Preformed Ag Clusters in Ionic Liquids
journal, March 2018
- Roese, Stefanie; Kononov, Alexander; Timoshenko, Janis
- Langmuir, Vol. 34, Issue 16
Improving our understanding of metal implant failures: Multiscale chemical imaging of exogenous metals in ex-vivo biological tissues
journal, October 2019
- Morrell, Alexander P.; Floyd, Hayley; W. Mosselmans, J. Frederick
- Acta Biomaterialia, Vol. 98
Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision
journal, March 2019
- Choksi, Tej S.; Roling, Luke T.; Streibel, Verena
- The Journal of Physical Chemistry Letters, Vol. 10, Issue 8
Operando Spectroscopy: the Knowledge Bridge to Assessing Structure-Performance Relationships in Catalyst Nanoparticles
journal, September 2011
- Bañares, Miguel A.
- Advanced Materials, Vol. 23, Issue 44
Silver clusters shape determination from in-situ XANES data
journal, November 2018
- Timoshenko, Janis; Roese, Stefanie; Hövel, Heinz
- Radiation Physics and Chemistry
An application of neural networks in chemistry. Prediction of13C NMR chemical shifts
journal, December 1991
- Kvasniĉka, V.
- Journal of Mathematical Chemistry, Vol. 6, Issue 1
Automated analysis of XANES: A feasibility study of Au reference compounds
journal, May 2016
- Chang, S-Y; Molleta, L. B.; Booth, S. G.
- Journal of Physics: Conference Series, Vol. 712
Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data
journal, December 2017
- Ievlev, Anton V.; Belianinov, Alexei; Jesse, Stephen
- Scientific Reports, Vol. 7, Issue 1
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions
journal, November 2016
- Kalz, Kai F.; Kraehnert, Ralph; Dvoyashkin, Muslim
- ChemCatChem, Vol. 9, Issue 1
Quantitative estimation of properties from core-loss spectrum via neural network
journal, March 2019
- Kiyohara, Shin; Tsubaki, Masashi; Liao, Kunyen
- Journal of Physics: Materials, Vol. 2, Issue 2
Zn K-edge XANES in nanocrystalline ZnO
journal, December 2007
- Kuzmin, A.; Larcheri, S.; Rocca, F.
- Journal of Physics: Conference Series, Vol. 93
Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y 2 O 3
journal, February 2016
- Jonane, Inga; Lazdins, Karlis; Timoshenko, Janis
- Journal of Synchrotron Radiation, Vol. 23, Issue 2
The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges
journal, October 2010
- Stavitski, Eli; de Groot, Frank M. F.
- Micron, Vol. 41, Issue 7
High Throughput In Situ XAFS Screening of Catalysts
conference, January 2007
- Tsapatsaris, Nikolaos; Beesley, Angela M.; Weiher, Norbert
- X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings
Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning
journal, August 2018
- Timoshenko, Janis; Halder, Avik; Yang, Bing
- The Journal of Physical Chemistry C, Vol. 122, Issue 37
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
journal, August 2018
- Ouyang, Runhai; Curtarolo, Stefano; Ahmetcik, Emre
- Physical Review Materials, Vol. 2, Issue 8
The Analysis of Mixtures: Application of Principal Component Analysis to XAS Spectra
journal, April 1997
- Wasserman, S. R.
- Le Journal de Physique IV, Vol. 7, Issue C2
Adaptive design of an X-ray magnetic circular dichroism spectroscopy experiment with Gaussian process modelling
journal, January 2018
- Ueno, Tetsuro; Hino, Hideitsu; Hashimoto, Ai
- npj Computational Materials, Vol. 4, Issue 1
Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations
journal, January 2009
- Gotsis, H. J.; Rivalta, I.; Sicilia, E.
- Chemical Physics Letters, Vol. 468, Issue 4-6
X-ray physico-chemical imaging during activation of cobalt-based Fischer–Tropsch synthesis catalysts
journal, November 2017
- Beale, Andrew M.; Jacques, Simon D. M.; Di Michiel, Marco
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 376, Issue 2110
A Perspective on Counting Catalytic Active Sites and Rates of Reaction Using X-Ray Spectroscopy
journal, October 2018
- Kondrat, S. A.; van Bokhoven, J. A.
- Topics in Catalysis, Vol. 62, Issue 17-20
Extracting Knowledge from Data through Catalysis Informatics
journal, June 2018
- Medford, Andrew J.; Kunz, M. Ross; Ewing, Sarah M.
- ACS Catalysis, Vol. 8, Issue 8
Independent component analysis: algorithms and applications
journal, June 2000
- Hyvärinen, A.; Oja, E.
- Neural Networks, Vol. 13, Issue 4-5
The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
journal, January 2016
- Kuzmin, Alexei; Anspoks, Andris; Kalinko, Aleksandr
- Zeitschrift für Physikalische Chemie, Vol. 230, Issue 4
An Intelligent System for Reaction Kinetic Modeling and Catalyst Design
journal, July 2004
- Katare, Santhoji; Caruthers, James M.; Delgass, W. Nicholas
- Industrial & Engineering Chemistry Research, Vol. 43, Issue 14
Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF
journal, October 2020
- Guda, A. A.; Guda, S. A.; Martini, A.
- Radiation Physics and Chemistry, Vol. 175
Machine learning for molecular and materials science
journal, July 2018
- Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh
- Nature, Vol. 559, Issue 7715
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
Is there a contraction of the interatomic distance in small metal particles?
journal, June 1990
- Hansen, L. B.; Stoltze, P.; Nørskov, J. K.
- Physical Review Letters, Vol. 64, Issue 26
Operando spectroscopy: fundamental and technical aspects of spectroscopy of catalysts under working conditions
journal, January 2003
- Weckhuysen, Bert M.
- Physical Chemistry Chemical Physics, Vol. 5, Issue 20
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005
- Ravel, B.; Newville, M.
- Journal of Synchrotron Radiation, Vol. 12, Issue 4
Atomic structure relaxation in nanocrystalline NiO studied by EXAFS spectroscopy: Role of nickel vacancies
journal, November 2012
- Anspoks, A.; Kalinko, A.; Kalendarev, R.
- Physical Review B, Vol. 86, Issue 17
Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries
journal, February 2017
- Iwasaki, Yuma; Kusne, A. Gilad; Takeuchi, Ichiro
- npj Computational Materials, Vol. 3, Issue 1
Least squares quantization in PCM
journal, March 1982
- Lloyd, S.
- IEEE Transactions on Information Theory, Vol. 28, Issue 2
Time-resolved Studies for the Mechanism of Reduction of Copper Oxides with Carbon Monoxide: Complex Behavior of Lattice Oxygen and the Formation of Suboxides
journal, September 2004
- Wang, Xianqin; Hanson, Jonathan C.; Frenkel, Anatoly I.
- The Journal of Physical Chemistry B, Vol. 108, Issue 36
In Situ XAS Study on Growth of PVP-Stabilized Cu Nanoparticles
journal, July 2018
- Nayak, Chandrani; Bhattacharyya, Dibyendu; Jha, Shambhu N.
- ChemistrySelect, Vol. 3, Issue 25
Effects of Molecular and Electronic Structures in CoO x /CeO 2 Catalysts on NO Reduction by CO
journal, February 2019
- Zhang, Shuhao; Li, Yuanyuan; Huang, Jiahao
- The Journal of Physical Chemistry C, Vol. 123, Issue 12
Extraction of Physical Parameters from X-ray Spectromicroscopy Data Using Machine Learning
journal, August 2018
- Suzuki, Yuta; Hino, Hideitsu; Ueno, Tetsuro
- Microscopy and Microanalysis, Vol. 24, Issue S2
Local ordering of nanostructured Pt probed by multiple-scattering XAFS
journal, September 2007
- Witkowska, Agnieszka; Di Cicco, Andrea; Principi, Emiliano
- Physical Review B, Vol. 76, Issue 10
Multicomponent Signal Unmixing from Nanoheterostructures: Overcoming the Traditional Challenges of Nanoscale X-ray Analysis via Machine Learning
journal, March 2015
- Rossouw, David; Burdet, Pierre; de la Peña, Francisco
- Nano Letters, Vol. 15, Issue 4
Automated estimation of materials parameter from X-ray absorption and electron energy-loss spectra with similarity measures
journal, March 2019
- Suzuki, Yuta; Hino, Hideitsu; Kotsugi, Masato
- npj Computational Materials, Vol. 5, Issue 1
A New Procedure for Particle Size Determination by EXAFS Based on Molecular Dynamics Simulations
journal, June 1993
- Clausen, B. S.; Grabaek, L.; Topsoe, H.
- Journal of Catalysis, Vol. 141, Issue 2
Numerical Simulation of the Platinum LIII Edge White Line Relative to Nanometer Scale Clusters
journal, July 1997
- Bazin, D.; Sayers, D.; Rehr, J. J.
- The Journal of Physical Chemistry B, Vol. 101, Issue 27
Limits and Advantages of X-ray Absorption Near Edge Structure for Nanometer Scale Metallic Clusters
journal, November 2003
- Bazin, D.; Rehr, J. J.
- The Journal of Physical Chemistry B, Vol. 107, Issue 45
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
journal, October 2020
- Kuzmin, Alexei; Timoshenko, Janis; Kalinko, Aleksandr
- Radiation Physics and Chemistry, Vol. 175
A web-based library of XAFS data on model compounds
journal, May 1999
- Newville, M.; Carroll, S. A.; O'Day, P. A.
- Journal of Synchrotron Radiation, Vol. 6, Issue 3
Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning
journal, December 2018
- Timoshenko, Janis; Wrasman, Cody J.; Luneau, Mathilde
- Nano Letters, Vol. 19, Issue 1
Influence of the Preparation Conditions of Oxidic NiMo/Al 2 O 3 Catalysts on the Sulfidation Ability: A Quick-XAS and Raman Spectroscopic Study
journal, October 2015
- Rochet, Amélie; Baubet, Bertrand; Moizan, Virginie
- The Journal of Physical Chemistry C, Vol. 119, Issue 42
Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: effects of particle surface disorder
journal, January 2015
- Briggs, Beverly D.; Bedford, Nicholas M.; Seifert, Soenke
- Chemical Science, Vol. 6, Issue 11
Quantitative Speciation of Mn-Bearing Particulates Emitted from Autos Burning (Methylcyclopentadienyl)manganese Tricarbonyl-Added Gasolines Using XANES Spectroscopy
journal, March 2000
- Ressler, Thorsten; Wong, Joe; Roos, Joseph
- Environmental Science & Technology, Vol. 34, Issue 6
Study of the local structure and oxidation state of iron in complex oxide catalysts for propylene ammoxidation
journal, January 2014
- Wu, Li-bin; Wu, Liang-hua; Yang, Wei-min
- Catal. Sci. Technol., Vol. 4, Issue 8
Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts
journal, July 2013
- Cargnello, M.; Doan-Nguyen, V. V. T.; Gordon, T. R.
- Science, Vol. 341, Issue 6147
Wavelet analysis of extended x-ray absorption fine structure data
journal, March 2005
- Funke, H.; Scheinost, A. C.; Chukalina, M.
- Physical Review B, Vol. 71, Issue 9
Self-consistent aspects of x-ray absorption calculations
journal, August 2009
- Bunău, O.; Joly, Y.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 34
Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy
journal, March 2017
- Timoshenko, Janis; Keller, Kayla R.; Frenkel, Anatoly I.
- The Journal of Chemical Physics, Vol. 146, Issue 11
Anomalous lattice dynamics and thermal properties of supported size- and shape-selected Pt nanoparticles
journal, October 2010
- Roldan Cuenya, B.; Frenkel, A. I.; Mostafa, S.
- Physical Review B, Vol. 82, Issue 15
Raman spectroscopy during catalytic operations with on-line activity measurement (operando spectroscopy): a method for understanding the active centres of cations supported on porous materials
journal, January 2002
- Bañares, Miguel A.; Guerrero-Pérez, M. Olga; Fierro, José Luis G.
- J. Mater. Chem., Vol. 12, Issue 11
Phase speciation by extended x-ray absorption fine structure spectroscopy
journal, June 2002
- Frenkel, Anatoly I.; Kleifeld, Oded; Wasserman, Stephen R.
- The Journal of Chemical Physics, Vol. 116, Issue 21
Combined Bethe-Saltpeter equations and time-dependent density-functional theory approach for x-ray absorption calculations
journal, April 2005
- Ankudinov, A. L.; Takimoto, Y.; Rehr, J. J.
- Physical Review B, Vol. 71, Issue 16
EXAFS study of hydrogen intercalation into ReO 3 using the evolutionary algorithm
journal, January 2014
- Timoshenko, J.; Kuzmin, A.; Purans, J.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 5
Chemical imaging of single catalyst particles with scanning μ-XANES-CT and μ-XRF-CT
journal, January 2015
- Price, S. W. T.; Ignatyev, K.; Geraki, K.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 1
Unsupervised Data Mining in nanoscale X-ray Spectro-Microscopic Study of NdFeB Magnet
journal, September 2016
- Duan, Xiaoyue; Yang, Feifei; Antono, Erin
- Scientific Reports, Vol. 6, Issue 1
Probing the Location and Speciation of Elements in Zeolites with Correlated Atom Probe Tomography and Scanning Transmission X‐Ray Microscopy
journal, October 2018
- Schmidt, Joel E.; Ye, Xinwei; van Ravenhorst, Ilse K.
- ChemCatChem, Vol. 11, Issue 1
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
journal, September 1998
- Ankudinov, A. L.; Ravel, B.; Rehr, J. J.
- Physical Review B, Vol. 58, Issue 12
Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
journal, March 2017
- Liang, Yufeng; Vinson, John; Pemmaraju, Sri
- Physical Review Letters, Vol. 118, Issue 9
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
journal, February 2015
- Ong, Shyue Ping; Cholia, Shreyas; Jain, Anubhav
- Computational Materials Science, Vol. 97
Thermal expansion and x-ray-absorption fine-structure cumulants
journal, July 1993
- Frenkel, A. I.; Rehr, J. J.
- Physical Review B, Vol. 48, Issue 1
Catalysis Applications of Size-Selected Cluster Deposition
journal, November 2015
- Vajda, Stefan; White, Michael G.
- ACS Catalysis, Vol. 5, Issue 12
Probing NiO nanocrystals by EXAFS spectroscopy
journal, December 2010
- Anspoks, A.; Kuzmin, A.; Kalinko, A.
- Solid State Communications, Vol. 150, Issue 45-46
In situ formation of hydrides and carbides in palladium catalyst: When XANES is better than EXAFS and XRD
journal, April 2017
- Bugaev, Aram L.; Guda, Alexander A.; Lazzarini, Andrea
- Catalysis Today, Vol. 283
The promise of artificial intelligence in chemical engineering: Is it here, finally?
journal, December 2018
- Venkatasubramanian, Venkat
- AIChE Journal, Vol. 65, Issue 2
The Effect of Anharmonicity on the EXAFS Coordination Number in Small Metallic Particles
journal, January 1993
- Clausen, Bjerne S.; Topsøe, Henrik; Hansen, Lars B.
- Japanese Journal of Applied Physics, Vol. 32, Issue S2
Molecular dynamics simulations of EXAFS in germanium
journal, January 2011
- Timoshenko, Janis; Kuzmin, Alexei; Purans, Juris
- Open Physics, Vol. 9, Issue 3
Retrieving the Quantitative Chemical Information at Nanoscale from Scanning Electron Microscope Energy Dispersive X-ray Measurements by Machine Learning
journal, October 2017
- Jany, B. R.; Janas, A.; Krok, F.
- Nano Letters, Vol. 17, Issue 11
2D-Mapping of the Catalyst Structure Inside a Catalytic Microreactor at Work: Partial Oxidation of Methane over Rh/Al 2 O 3
journal, May 2006
- Grunwaldt, Jan-Dierk; Hannemann, Stefan; Schroer, Christian G.
- The Journal of Physical Chemistry B, Vol. 110, Issue 17
Bimetallic Fe-Ni/SiO2 catalysts for furfural hydrogenation: Identification of the interplay between Fe and Ni during deposition-precipitation and thermal treatments
journal, August 2019
- Shi, Dichao; Yang, Qifeng; Peterson, Christi
- Catalysis Today, Vol. 334
Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017
- Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F.
- Science, Vol. 355, Issue 6321
Determining Cu–Speciation in the Cu–CHA Zeolite Catalyst: The Potential of Multivariate Curve Resolution Analysis of In Situ XAS Data
journal, August 2018
- Martini, A.; Alladio, E.; Borfecchia, E.
- Topics in Catalysis, Vol. 61, Issue 14
Combining µXANES and µXRD mapping to analyse the heterogeneity in calcium carbonate granules excreted by the earthworm Lumbricus terrestris
journal, December 2013
- Brinza, Loredana; Schofield, Paul F.; Hodson, Mark E.
- Journal of Synchrotron Radiation, Vol. 21, Issue 1
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journal, May 2021
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journal, January 2020
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- Advanced Energy Materials, Vol. 10, Issue 8