Live Tapings of Material Formation: Unravelling formation mechanisms in materials chemistry through Multimodal X-ray total scattering studies

Project Information

MatMech

Grant agreement ID: 804066

DOI

10.3030/804066

Project closed

EC signature date 20 August 2018

Start date 1 February 2019

End date 31 July 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 493 269,00

EU contribution

€ 1 493 269,00

Coordinated by

KOBENHAVNS UNIVERSITET
Denmark

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Open Research Data Pilot (1)

Data Management Plan

Complete and upload a Data Management Plan for the project in month 6.

Publications

Peer reviewed articles (24)

Formation and growth mechanism for niobium oxide nanoparticles: atomistic insight from in situ X-ray total scattering

Author(s): Olivia Aalling-Frederiksen, Mikkel Juelsholt, Andy S. Anker, Kirsten M. Ø. Jensen
Published in: Nanoscale, Issue 13/17, 2021, Page(s) 8087-8097, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0nr08299f

DeepStruc: Towards structure solution from pair distribution function data using deep generative models

Author(s): Emil T. S. Kjær; Andy S. Anker; Marcus N. Weng; Simon J. L. Billinge; Raghavendra Selvan; Kirsten M. Ø. Jensen
Published in: Digital Discovery, Issue 2, 2022, Page(s) 69-80, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2dd00086e

High-entropy oxides in the mullite-type structure

Author(s): Andrea Kirsch, Espen D. Bøjesen, Niels Lefeld, Rasmus Larsen, Jette K. Mathiesen, Susanne L. Skjærvø, Rebecca K. Pittkowski, Denis Sheptyakov, Kirsten M. Ø. Jensen
Published in: Chemistry of Materials, Issue 35, 2025, Page(s) 8664–8674, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.26434/chemrxiv-2022-txfgj

MLstructureMining: a machine learning tool for structure identification from X-ray pair distribution functions

Author(s): Emil T. S. Kjær, Andy S. Anker, Andrea Kirsch, Joakim Lajer, Olivia Aalling-Frederiksen, Simon J. L. Billinge, Kirsten M. Ø. Jensen
Published in: Digital Discovery, Issue 3, 2024, Page(s) 908-918, ISSN 2635-098X
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d4dd00001c

Atomic structural changes in the formation of transition metal tungstates: The role of polyoxometalate structures in material crystallization

Author(s): Susanne Linn Skjærvø; Andy S. Anker; Magnus C. Wied; Emil T. S. Kjær; Mikkel Juelsholt; Troels Lindahl Christiansen; Kirsten M. Ø. Jensen
Published in: Chemical Science, Issue 18, 2023, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3sc00426k

There's no place like real-space: elucidating size-dependent atomic structure of nanomaterials using pair distribution function analysis

Author(s): Troels Lindahl Christiansen, Susan R. Cooper, Kirsten M. Ø. Jensen
Published in: Nanoscale Advances, Issue 2/6, 2020, Page(s) 2234-2254, ISSN 2516-0230
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0na00120a

A simple setup miniaturisation with multiple benefits for Green Chemistry in nanoparticle synthesis

Author(s): Jette Mathiesen; Susan Cooper; Andy Anker; Tiffany Kinnibrugh; Kirsten Jensen; Jonathan Quinson
Published in: ACS Omega, Issue 7, 2022, Page(s) 4714-4721, ISSN 2470-1343
Publisher: American Chemical Society
DOI: 10.1021/acsomega.2c00030

Control of H-Related Defects in γ-MnO₂ in a Hydrothermal Synthesis

Author(s): Nicolas P. L. Magnard, Andrea Kirsch, Mads R. V. Jørgensen, Innokenty Kantor, Daniel R. Sørensen, Simo Huotari, Svemir Rudić, Heloisa N. Bordallo, Kirsten M. Ø. Jensen
Published in: Inorganic Chemistry, Issue 62, 2023, Page(s) 13021-13029, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.3c01815

Structural Changes during the Growth of Atomically Precise Metal Oxido Nanoclusters from Combined Pair Distribution Function and Small‐Angle X‐ray Scattering Analysis

Author(s): Andy S. Anker, Troels Lindahl Christiansen, Marcus Weber, Martin Schmiele, Erik Brok, Emil T. S. Kjær, Pavol Juhás, Rico Thomas, Michael Mehring, Kirsten M. Ø. Jensen
Published in: Angewandte Chemie, Issue 133/37, 2021, Page(s) 20570-20579, ISSN 0044-8249
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/ange.202103641

Linking Transition Metal Molybdate Formation to Polyoxometalate and Chloride Complex Speciation: An In Situ X‐Ray Total Scattering Study

Author(s): Laura S. Junkers, Susanne L. Skjærvø, Olivia Aalling‐Frederiksen, Caroline Tynell Hansen, Mikkel Juelsholt, Niels Lefeld, Rebecca K. Pittkowski, Nicolas P. L. Magnard, Andrea Kirsch, Kirsten M. Ø. Jensen
Published in: ChemistryEurope, 2025, ISSN 2751-4765
Publisher: Wiley
DOI: 10.1002/ceur.202500062

A cloud platform for atomic pair distribution function analysis: PDFitc

Author(s): Long Yang, Elizabeth A. Culbertson, Nancy K. Thomas, Hung T. Vuong, Emil T. S. Kjær, Kirsten M. Ø. Jensen, Matthew G. Tucker, Simon J. L. Billinge
Published in: Acta Crystallographica Section A Foundations and Advances, Issue 77/1, 2021, Page(s) 2-6, ISSN 2053-2733
Publisher: John Wiley and Sons Inc.
DOI: 10.1107/s2053273320013066

<i>ClusterFinder</i>: a fast tool to find cluster structures from pair distribution function data

Author(s): Andy S. Anker, Ulrik Friis-Jensen, Frederik L. Johansen, Simon J. L Billinge, Kirsten M. Ø. Jensen
Published in: Acta Crystallographica Section A Foundations and Advances, Issue 80, 2025, Page(s) 213-220, ISSN 2053-2733
Publisher: John Wiley and Sons Inc.
DOI: 10.1107/s2053273324001116

Mechanistic insights into solvent-guided growth and structure of MoO₂ nanoparticles in solvothermal synthesis

Author(s): Laura G. Graversen, Mikkel Juelsholt, Olivia Aalling-Frederiksen, Ulrik Friis-Jensen, Rebecca K. Pittkowski, Maria S. Thomsen, Andrea Kirsch, Nicolas P. L. Magnard, Kirsten M. Ø. Jensen
Published in: Chemical Science, Issue 16, 2025, Page(s) 14350-14365, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d5sc03247d

Influence of the Precursor Structure on the Formation of Tungsten Oxide Polymorphs

Author(s): Mikkel Juelsholt, Olivia Aalling-Frederiksen, Troels Lindahl Christiansen, Emil T. S. Kjær, Niels Lefeld, Andrea Kirsch, Kirsten M. Ø. Jensen
Published in: Inorganic Chemistry, 2023, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.3c01659

POMFinder: Identifying polyoxometalate cluster structures from pair distribution function data using explainable machine learning

Author(s): Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Kirsten M. Ø. Jensen
Published in: Journal of Applied Crystallography, Issue 57, 2023, Page(s) 34-43, ISSN 0021-8898
Publisher: Blackwell Publishing Inc.
DOI: 10.26434/chemrxiv-2023-91xz7

In Situ Studies of the Formation of Tungsten and Niobium Oxide Nanoparticles: Towards Automated Analysis of Reaction Pathways from PDF Analysis using the Pearson Correlation Coefficient

Author(s): Emil T. S. Kjær, Olivia Aalling-Frederiksen, Dr. Long Yang, Nancy K. Thomas, Dr. Mikkel Juelsholt, Prof. Simon J. L. Billinge, Dr. Kirsten M. Ø. Jensen
Published in: Chemistry Methods, Issue 2, 2022, Page(s) e202200034, ISSN 2628-9725
Publisher: Wiley
DOI: 10.1002/cmtd.202200034

A GPU-Accelerated Open-Source Python Package for Calculating Powder Diffraction, Small-Angle-, and Total Scattering with the Debye Scattering Equation

Author(s): Frederik Lizak Johansen, Andy Sode Anker, Ulrik Friis-Jensen, Erik Bjørnager Dam, Kirsten Marie Ørnsbjerg Jensen, Raghavendra Selvan
Published in: The Journal of Open Source Software, Issue 9, 2023, Page(s) 6024, ISSN 2475-9066
Publisher: Journal of Open Source Software
DOI: 10.26434/chemrxiv-2023-wph49

Effect of solvothermal synthesis parameters on the crystallite size and atomic structure of cobalt iron oxide nanoparticles

Author(s): Olivia Aalling-Frederiksen, Rebecca K. Pittkowski, Andy S. Anker, Jonathan Quinson, Lars Klemeyer, Benjamin A. Frandsen, Dorota Koziej, Kirsten M. Ø. Jensen
Published in: Nanoscale Advances, Issue 6, 2024, Page(s) 5939-5948, ISSN 2516-0230
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d4na00590b

Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning

Author(s): Andy S. Anker; Emil T. S. Kjær; Mikkel Juelsholt; Troels Lindahl Christiansen; Susanne Linn Skjærvø; Mads Ry Vogel Jørgensen; Innokenty Kantor; Daniel Risskov Sørensen; Simon J. L. Billinge; Raghavendra Selvan; Kirsten M. Ø. Jensen
Published in: npj Computational materials, Issue 8, 2022, Page(s) 213, ISSN 2057-3960
Publisher: Nature Publishing Group
DOI: 10.1038/s41524-022-00896-3

Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering

Author(s): Laura S. Junkers, Diego Garay-Ruiz, Jordi Buils, Rebecca S. Silberg, Guilherme B. Strapasson, Kirsten M. Ø. Jensen, Carles Bo
Published in: Journal of the American Chemical Society, Issue 147, 2025, Page(s) 22747-22758, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.5c04696

Characterisation of intergrowth in metal oxide materials using structure-mining: the case of γ-MnO2

Author(s): Nicolas P. L. Magnard, Andy S. Anker, Olivia Aalling-Frederiksen, Andrea Kirsch and Kirsten M. Ø. Jensen
Published in: Dalton Transactions, Issue 51, 2022, Page(s) 17150, ISSN 1477-9234
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2dt02153f

Control of crystallization pathways in the BiFeO3 - Bi2Fe4O9 system

Author(s): Andrea Kirsch, Guilherme B. Strapasson, Niels Lefeld, Mathias Gogolin, Mark C. Videbæk, Soham Banerjee, Heloisa N. Bordallo, Kirsten M. Ø. Jensen
Published in: Chemistry of Materials, Issue 37, 2024, Page(s) 338-348, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.26434/chemrxiv-2024-hmc97

Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry

Author(s): Andy S. Anker, Keith T. Butler, Raghavendra Selvan, Kirsten M. Ø. Jensen
Published in: Chemical Science, Issue 14, 2024, Page(s) 14003-14019, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3sc05081e

Structure analysis of supported disordered molybdenum oxides using pair distribution function analysis and automated cluster modelling

Author(s): Troels Lindahl Christiansen, Emil T. S. Kjær, Anton Kovyakh, Morten L. Röderen, Martin Høj, Tom Vosch, Kirsten M. Ø. Jensen
Published in: Journal of Applied Crystallography, Issue 53/1, 2020, Page(s) 148-158, ISSN 1600-5767
Publisher: International Union of Crystallography
DOI: 10.1107/S1600576719016832

Conference proceedings (2)

Characterising the Atomic Structure of Mono-Metallic Nanoparticles from X-Ray Scattering Data Using Conditional Generative Models

Author(s): Andy S. Anker, Emil T. S. Kjær, Erik B. Dam, Simon J. L. Billinge, Kirsten M. Ø. Jensen, Raghavendra Selvan
Published in: 16th International Workshop on Mining and Learning with Graphs, 2020
Publisher: 16th International Workshop on Mining and Learning with Graphs
DOI: 10.26434/chemrxiv.12662222.v1

CHILI: <u>Ch</u> emically- <u>I</u> nformed <u>L</u> arge-scale <u>I</u> norganic Nanomaterials Dataset for Advancing Graph Machine Learning

Author(s): Ulrik Friis-Jensen, Frederik L. Johansen, Andy S. Anker, Erik B. Dam, Kirsten M. Ø. Jensen, Raghavendra Selvan
Published in: Proceedings of the 30th ACM SIGKDD Conference on Knowledge Discovery and Data Mining, 2025, Page(s) 4962-4973
Publisher: ACM
DOI: 10.1145/3637528.3671538

Non-peer reviewed articles (1)

Sub-second pair distribution function using a broad bandwidth monochromator

Author(s): Nicolas P. L. Magnard; Daniel R. Sørensen; Innokenty Kantor; Kirsten M. Ø. Jensen; Mads R. V. Jørgensen
Published in: Journal of Applied Crystallography, 2023, ISSN 1600-5767
Publisher: International Union of Crystallography /Wiley
DOI: 10.1107/s1600576723004016