Battery Interface Genome - Materials Acceleration Platform | BIG-MAP | Projet | Résultats | H2020 | CORDIS

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

Design of robotic system for organic synthesis completed

Full design of robotic system for organic synthesis completed

Report on inorganic coatings prepared by combinatorial syntheses

Report/paper submitted on inorganic coatings prepared by combinatorial syntheses.

Proceedings from Early Stage Research Seminar

Submission of report with proceedings from the Early Stage Research Seminar

First stable release of battery interface ontology
Report on ontology standards and development strategy

Reportpaper submitted on ontology standards and development strategy

Advanced direct SEI investigations for chemistry neutral lithium-based batteries by integrated high throughput electrochemistry with ex situ high throughput spectroscopy

Report/paper submitted on the use of advanced direct SEI investigations for chemistry neutral lithium-based batteries by integrated high throughput electrochemistry with ex situ high throughput spectroscopy.

Report on lab-scale and large-scale facilities automated and standardized data analysis

Report/paper submitted on lab-scale and large-scale facilities automated and standardized data analysis.

Global BIG-MAP experimental matrix, proof-of-concept of BIG-MAP experimental workflow and definition of perspectives and future vision towards the European multimodal platform

Report submitted on a global BIG-MAP experimental matrix, proof-of-concept of BIG-MAP experimental workflow and definition of perspectives and future vision towards the European multimodal platform.

Final Dissemination report

Submission of the Final Dissemination report.

State-of-the art experimental matrix, tier 1 experimental plan and workflow

Report on stateofthe art experimental matrix tier 1 experimental plan and workflow submitted

Battery Interface Ontology published according to standards in the European modelling community

The Battery Interface Ontology (BIO) has been published according to standards in the European modelling community.

Design of workflow for a European experimental multimodal platform completed
Design of robotic system for inorganic synthesis completed

Full design of robotic system for inorganic synthesis completed

Tiered theory and experiment screening pipeline as first test case for automatic reasoning calibration

Report/paper on tiered theory and experiment screening pipeline as first test case for automatic reasoning calibration.

Report on battery interface ontology case study

Report/paper submitted on a battery interface ontology case study.

Specification (flow chart) of hardware and software architecture

Report with specification flow chart of hardware and software architecture submitted

Proceeding from international workshop/conference

Submission of report with proceedings from the international workshopconference

Protocol for SEI composition and degradation prediction

Publication of protocol for computational prediction of SEI composition and degradation.

Initial protocols for experimental spectra prediction

Release ofinitial protocols for calculational prediction of experimental spectra

Initial version of battery ontology

Initial version of battery ontology submitted

Identification of interphase descriptor dynamics for test system

Reportpaper on the identification of interphase descriptor dynamics for test system

Demonstration of the capability to run coordinated multi-techniques experiments to acquire multi-scale data, and practical application to a selected chemistry

Completion of a demonstration of the capability to run coordinated multi-techniques experiments to acquire multi-scale data, and practical application to a selected chemistry.

Demonstration of automated synthesis procedure

Demonstration of automated synthesis procedure completed.

Demonstrate transfer of select model(s) to novel battery materials/chemistry

Demonstration of transfer of select model(s) to novel battery materials/chemistry completed.

Demonstrator of a simulation run by an experiment, and an experiment run by a simulation

Demonstrator of a simulation run by an experiment, and an experiment run by a simulation.

Active learning package/module demonstrated to work on pre-generated simulation or experimental data sets

Active learning packagemodule demonstrated to work on pregenerated simulation or experimental data sets

Data Management Plan

A Data Management Plan will be prepared which complies with the Open Research Data Pilot ORDP Requirements and the specific data requirements in the project

Updated BIG-MAP App-store

Launch of updated BIG-MAP App-store, including tools providing access to Open Data from the project deposited in the Materials Cloud repository.

Online data analysis tools made available to the whole community

Online data analysis tools made available to the whole community.

Prototype of the BIG-MAP App-store

Prototype of the BIGMAP Appstore developed

BIG-MAP website

Launch of the httpwwwBIGMAPeu web site with information about the project

First European platform open to researchers/industries outside of the consortium where batteries can be tested following the tests protocols defined in BIG-MAP

First European platform open to researchers/industries outside of the consortium where batteries can be tested following the tests protocols defined in BIG-MAP.

Publications

Continuum insight into the effects of electrode design parameters on the electrochemical performance of lithium-ion batteries

Auteurs: Williams Agyei Appiah, Dohwan Kim, Yong Min Lee, Juan Maria Garcia-Lastra, Ivano E. Castelli
Publié dans: Electrochimica Acta, Numéro 494, 2024, Page(s) 144470, ISSN 0013-4686
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2024.144470

Implications of the BATTERY 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries

Auteurs: Bhowmik, Berecibar, Casas-Cabanas, Csanyi, Dominko, Hermansson, Palacin, Stein, Vegge
Publié dans: Advanced Energy Materials, 2021, ISSN 1614-6840
Éditeur: Wiley
DOI: 10.1002/aenm.202102698

Learning the laws of lithium-ion transport in electrolytes using symbolic regression

Auteurs: Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic and Arghya Bhowmik
Publié dans: Digital Discovery, Numéro 1, 2022, Page(s) 440-447, ISSN 2635-098X
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d2dd00027j

Physicochemically-informed continuum level model of a solid electrolyte interphase growth in Li-ion batteries

Auteurs: Klemen Zelič, Meysam Esmaeilpour, Saibal Jana, Igor Mele, Wolfgang Wenzel, Tomaž Katrašnik
Publié dans: Journal of Power Sources, Numéro 627, 2024, Page(s) 235814, ISSN 0378-7753
Éditeur: Elsevier BV
DOI: 10.1016/j.jpowsour.2024.235814

An orbital-based representation for accurate quantum machine learning

Auteurs: Konstantin Karandashev, O. Anatole von Lilienfeld
Publié dans: J. Chem. Phys., Numéro 156, 2022, Page(s) 114101, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0083301

Autonomous millimeter scale high throughput battery research system

Auteurs: Fuzhan Rahmanian, Stefan Fuchs, Bojing Zhang, Maximilian Fichtner and Helge Sören Stein
Publié dans: Digital Discovery, 2024, ISSN 2635-098X
Éditeur: RSC Publishing
DOI: 10.1039/d3dd00257h

DARTS: The Data Analysis Remote TreatmentService

Auteurs: Emmanuel Farhi
Publié dans: Journal of Open Source Software, Numéro 8, 2023, Page(s) 5562, ISSN 2475-9066
Éditeur: NumFOCUS
DOI: 10.21105/joss.05562

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Auteurs: Anass Benayad, Diddo Diddens, Andreas Heuer, Anand Narayanan Krishnamoorthy, Moumita Maiti, Frederic Le Cras, Maxime Legallais, Fuzhan Rahmanian, Yuyoung Shin, Helge Stein, Martin Winter, Christian Wölke, Peng Yan, Isidora Cekic-Laskovic
Publié dans: Advanced Energy Materials, 2021, ISSN 1614-6840
Éditeur: Wiley
DOI: 10.1002/aenm.202102678

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

Auteurs: Benjamin H. Sjølin; Peter B. Jørgensen; Andrea Fedrigucci; Tejs Vegge; Arghya Bhowmik; Ivano E. Castelli
Publié dans: Batteries and Supercaps, Numéro 6 (6), 2023, Page(s) e202300041, ISSN 2566-6223
Éditeur: Wiley-VCH
DOI: 10.1002/batt.202300041

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Auteurs: Dirk Bakowies, O. Anatole von Lilienfeld
Publié dans: Journal of Chemical Theory and Computation, Numéro 17/8, 2021, Page(s) 4872-4890, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.1c00474

Cascading Degradations Artificially Improving the Lifetime of Li-ion Full Cells using DMC-based Highly Concentrated Electrolyte

Auteurs: V. Meunier, F. Capone, R. Dedryvère, A. Grimaud
Publié dans: J. Electrochem. Soc., Numéro 170, 2023, Page(s) 060551, ISSN 1945-7111
Éditeur: The Electrochemical Society
DOI: 10.1149/1945-7111/ace031

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Auteurs: Trezza, Giovanni; Chiavazzo, Eliodoro
Publié dans: Materials Today Communications, Numéro 36, 2023, Page(s) 106579, ISSN 2352-4928
Éditeur: Elsevier BV
DOI: 10.1016/j.mtcomm.2023.106579

NeuralNEB—neural networks can find reaction paths fast

Auteurs: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther
Publié dans: Machine Learning: Science and Technology, Numéro 3, 2022, Page(s) 045022, ISSN 2632-2153
Éditeur: IOP Publishing
DOI: 10.1088/2632-2153/aca23e

Fast formation of anode-free Li–metal batteries by pulsed current

Auteurs: Katarina Cicvarić, Sebastian Pohlmann, Bojing Zhang, Fuzhan Rahmanian, Leon Merker, Miran Gaberšček, Helge Sören Stein
Publié dans: Physical Chemistry Chemical Physics, Numéro 26, 2024, Page(s) 14713-14720, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d4cp00775a

Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations

Auteurs: Monika Vogler, Simon Krarup Steensen, Francisco Fernando Ramírez, Leon Merker, Jonas Busk, Johan Martin Carlsson, Laura Hannemose Rieger, Bojing Zhang, François Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberšček, Ivano Eligio Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, Helge Sören Stein
Publié dans: Advanced Energy Materials, Numéro 14, 2025, ISSN 1614-6832
Éditeur: Wiley-VCH Verlag
DOI: 10.1002/aenm.202403263

Single Versus Blended Electrolyte Additives: Impact of a Sulfur‐Based Electrolyte Additive on Electrode Cross‐Talk and Electrochemical Performance of LiNiO2||Graphite Cells

Auteurs: Christian Wölke, Anass Benayad, Thanh‐Loan Lai, Felix Hanke, Giorgio Baraldi, María Echeverría, Ekin Esen, Elixabete Ayerbe, Alex R. Neale, Jacqui Everitt, Laurence J. Hardwick, Peng Yan, Marcin Poterała, Władysław Wieczorek, Martin Winter, Isidora Cekic‐Laskovic
Publié dans: Advanced Energy Materials, Numéro 2402152, 2024, ISSN 1614-6832
Éditeur: Wiley-VCH Verlag
DOI: 10.1002/aenm.202402152

Ab Initio Machine Learning in Chemical Compound Space

Auteurs: Bing Huang, O. Anatole von Lilienfeld
Publié dans: Chemical Reviews, Numéro 121/16, 2021, Page(s) 10001-10036, ISSN 0009-2665
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

Neural network ansatz for periodic wave functions and the homogeneous electron gas

Auteurs: Max Wilson, Saverio Moroni, Markus Holzmann, Nicholas Gao, Filip Wudarski, Tejs Vegge, Arghya Bhowmik
Publié dans: Phys. Rev. B, Numéro 107, 2023, Page(s) 235139, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.107.235139

OSSCAR, an open platform for collaborative development of computational tools for education in science

Auteurs: D. Du, T. J. Baird, S. Bonella, G. Pizzi
Publié dans: Computer Physics Communications, Numéro 282, 2023, Page(s) 108546, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures

Auteurs: Joonyeob Jeon; Gil Ho Yoon; Tejs Vegge; Jin Hyun Chang
Publié dans: ACS Appl. Mater. Interfaces, 2022, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.2c00900

Attention towards chemistry agnostic and explainable battery lifetime prediction

Auteurs: Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel, Leon Merker, Balazs B. Berkes, Leah Nuss, Helge Sören Stein
Publié dans: npj Computational Materials, Numéro 10, 2024, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-024-01286-7

Deconvoluting the benefits of porosity distribution in layered electrodes on the electrochemical performance of Li-ion batteries

Auteurs: Abbos Shodiev, Mehdi Chouchane, Miran Gaberscek, Oier Arcelus, Jiahui Xu, Hassan Oularbi, Jia Yu, Jianlin Li, Mathieu Morcrette, Alejandro A. Franco
Publié dans: Energy Storage Materials, Numéro 47, 2022, Page(s) 462-471, ISSN 2405-8289
Éditeur: Elsevier
DOI: 10.1016/j.ensm.2022.01.058

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions.

Auteurs: Ardita Kilaj; Jia Wang; Patrik Straňák; Max Schwilk; Max Schwilk; Uxía Rivero; Lei Xu; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld; Jochen Küpper; Stefan Willitsch
Publié dans: Nature Communications, Numéro 12, 2021, Page(s) 6047, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.3204/pubdb-2021-02598

Design of workflows for crosstalk detection and lifetime deviation onset in Li-ion batteries

Auteurs: Valentin Meunier, Matheus Leal De Souza, Mathieu Morcrette, Alexis Grimaud
Publié dans: Joule, Numéro 7, 2022, Page(s) 42-56, ISSN 2542-4351
Éditeur: Cell Press
DOI: 10.1016/j.joule.2022.12.004

Utilizing active learning to accelerate segmentation of microstructures with tiny annotation budgets

Auteurs: Laura Hannemose Rieger, François Cadiou, Quentin Jacquet, Victor Vanpeene, Julie Villanova, Sandrine Lyonnard, Tejs Vegge, Arghya Bhowmik
Publié dans: Energy Storage Materials, Numéro 73, 2024, Page(s) 103785, ISSN 2405-8297
Éditeur: Elsevier
DOI: 10.1016/j.ensm.2024.103785

Time and Space Resolved Operando Synchrotron X-Ray and Neutron Diffraction Study of Nmc811/Si-Gr 5 Ah Pouch Cells

Auteurs: Kristoffer Visti Graae; Xinyu Li; Daniel Risskov Sørensen; Elixabete Ayerbe; Iker Boyano; Denis Sheptyakov; Mads Ry Vogel Jørgensen; Poul Norby
Publié dans: Journal of Power Sources, Numéro 570, 2023, Page(s) 232993, ISSN 1873-2755
Éditeur: Elsevier
DOI: 10.1016/j.jpowsour.2023.232993

Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

Auteurs: Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge
Publié dans: Machine Learning: Science and Technology, Numéro 3, 2022, Page(s) 015012, ISSN 2632-2153
Éditeur: IOP
DOI: 10.1088/2632-2153/ac3eb3

Training sets based on uncertainty estimates in the cluster-expansion method

Auteurs: David Kleiven; Jaakko Akola; Andrew A Peterson; Tejs Vegge; Jin Hyun Chang
Publié dans: JPhys Energy, Numéro 3, 2021, Page(s) 034012, ISSN 2515-7655
Éditeur: IOPscience
DOI: 10.1088/2515-7655/abf9ef

Transition1x - a dataset for building generalizable reactive machine learning potentials

Auteurs: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther
Publié dans: Scientific Data, Numéro 9, 2022, ISSN 2052-4463
Éditeur: Springer Nature
DOI: 10.1038/s41597-022-01870-w

Functional data-driven framework for fast forecasting of electrode slurry rheology simulated by molecular dynamics

Auteurs: Marc Duquesnoy; Teo Lombardo; Fernando Caro; Florent Haudiquez; Alain C. Ngandjong; Jiahui Xu; Hassan Oularbi; Alejandro A. Franco
Publié dans: npj Computational Materials, Numéro 8, 2022, ISSN 2057-3960
Éditeur: Nature Publishing Group
DOI: 10.1038/s41524-022-00819-2

Towards better and smarter batteries by combining AI with multisensory and self-healing approaches

Auteurs: Tejs Vegge, Jean-Marie Tarascon and Kristina Edström
Publié dans: Adv. Energy Mater., Numéro 11, 2021, Page(s) 2100362, ISSN 1614-6840
Éditeur: Wiley-VCH GmbH
DOI: 10.1002/aenm.202100362

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Auteurs: Ida Källquist; Ronan Le Ruyet; Haidong Liu; Ronnie Mogensen; Ming-Tao Lee; Kristina Edström; Andrew J. Naylor
Publié dans: J. Mater. Chem. A, Numéro 10, 2022, Page(s) 19466-19505, ISSN 1364-5501
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d2ta03242b

Materials funnel 2.0 – data-driven hierarchical search for exploration of vast chemical spaces

Auteurs: Raul Ortega Ochoa; Bardi Benediktsson; Renata Sechi; Peter Bjørn Jørgensen; Arghya Bhowmik
Publié dans: Journal of Materials Chemistry A, Numéro 11, 2023, Page(s) 26551, ISSN 2050-7496
Éditeur: The royal society of chemistry
DOI: 10.1039/d3ta05860c

Phase Separating Electrode Materials – Chemical Inductors?

Auteurs: Klemen Zelič; Igor Mele; Arghya Bhowmik; Tomaž Katrašnik
Publié dans: Energy storage materials, Numéro 56, 2023, Page(s) 489-494, ISSN 2405-8297
Éditeur: Elsevier
DOI: 10.1016/j.ensm.2023.01.008

Towards autonomous high-throughput multiscale modelling of battery interfaces

Auteurs: Zeyu Deng; Vipin Kumar; Felix T. Bölle; Fernando Caro; Alejandro A. Franco; Ivano E. Castelli; Pieremanuele Canepa; Zhi Wei Seh
Publié dans: Energy & Environmental Science, Numéro 15, 2022, Page(s) 579-594, ISSN 1754-5706
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1ee02324a

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

Auteurs: I.-B. Magdău, D.J. Arismendi-Arrieta, H.E. Smith, C.P. Grey, K. Hermansson, G Csányi
Publié dans: npj Computational Materials, Numéro 9, 2023, Page(s) 146, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-023-01100-w

Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes

Auteurs: Abbos Shodiev; Abbos Shodiev; Marc Duquesnoy; Marc Duquesnoy; Oier Arcelus; Oier Arcelus; Mehdi Chouchane; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Publié dans: Journal of Power Sources, Numéro 511, 2021, Page(s) 230384, ISSN 0378-7753
Éditeur: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230384

Data Management Plans: the Importance of Data Management in the BIG-MAP Project

Auteurs: Ivano Eligio Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik, Isidora Cekic-Laskovic, Simon Clark, Robert Dominko, Eibar Flores, Jackson Flowers, Karina Ulvskov Frederiksen, Jesper Friis, Alexis Grimaud, Karin Vels Hansen, Laurence J. Hardwick, Kersti Hermansson, Lukas Königer, Hanne Lauritzen, Frédéric Le Cras, Hongjiao Li, Sandrine Lyonnard, Henning Lorrmann, Nicola Marzari, Leszek Nied
Publié dans: Batteries & Supercaps, Numéro 4, 2021, Page(s) 1803–1812, ISSN 2566-6223
Éditeur: Wiley-VCH on behalf of Chemistry Europe
DOI: 10.1002/batt.202100117

An Overview on Transport Phenomena within Solid Electrolyte Interphase and Their Impact on the Performance and Durability of Lithium-Ion Batteries

Auteurs: Roberta Cappabianca; Paolo De Angelis; Matteo Fasano; Eliodoro Chiavazzo; Pietro Asinari
Publié dans: Energies, Numéro 16 (13), 2023, Page(s) 5003, ISSN 1996-1073
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en16135003

Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries: A non-invasive diagnosis

Auteurs: Williams Agyei Appiah, Laura Hannemose Rieger, Eibar Flores, Tejs Vegge, Arghya Bhowmik
Publié dans: Journal of Energy Storage, Numéro 84, 2024, Page(s) 111000, ISSN 2352-1538
Éditeur: Elsevier
DOI: 10.1016/j.est.2024.111000

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Auteurs: Paolo De Angelis, Roberta Cappabianca, Matteo Fasano, Pietro Asinari, Eliodoro Chiavazzo
Publié dans: Scientific Reports, Numéro 14, 2024, Page(s) 978, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-023-50978-5

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Auteurs: Bernard Mazouin; Alexandre Alain Schöpfer; O. Anatole von Lilienfeld
Publié dans: Materials Advances, Numéro 3, 2022, Page(s) 8306-8316, ISSN 2633-5409
Éditeur: Royal society of chemistry
DOI: 10.1039/d2ma00742h

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

Auteurs: Giovanni Pireddu, Connie Fairchild, Samuel Niblett, Stephen J. Cox, Benjamin Rotenberg
Publié dans: PNAS, Numéro 121 (18), 2023, Page(s) e2318157121, ISSN 1091-6490
Éditeur: National Academy of Sciences
DOI: 10.26434/chemrxiv-2023-2ccrw

Reactive molecular dynamics simulations of lithium-ion battery electrolyte degradation

Auteurs: Y. Mabrouk, N. Safaei, F. Hanke, J. M. Carlsson, D. Diddens, A. Heuer
Publié dans: Scientific Reports, Numéro 14, 2024, Page(s) 10281, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-024-60063-0

Sensitivity analysis methodology for battery degradation models

Auteurs: Williams Agyei Appiah, Jonas Busk, Tejs Vegge, Arghya Bhowmik
Publié dans: Electrochimica Acta, Numéro Vol 439, 2023, Page(s) 141430, ISSN 0013-4686
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2022.141430

High‐Throughput Experimentation Unveils Composition – Structure – Conductivity Relationships in the Extended LiPON System

Auteurs: William Berthou, Maxime Legallais, Stéphanie Sorieul, Gunay Yildirim, Bruno Bousquet, Vincent Motto‐Ros, Frédéric Le Cras
Publié dans: Advanced Energy Materials, Numéro 2400656, 2024, ISSN 1614-6832
Éditeur: Wiley-VCH Verlag
DOI: 10.1002/aenm.202400656

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

Auteurs: Rasmus Andersson, Oleg Borodin, Patrik Johansson
Publié dans: Journal of The Electrochemical Society, Numéro 169, 2022, Page(s) 100540, ISSN 0013-4651
Éditeur: Electrochemical Society, Inc.
DOI: 10.1149/1945-7111/ac96af

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

Auteurs: Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, Guido Falk von Rudorff, Kersti Hermansson, and O. Anatole von Lilienfeld
Publié dans: J. Chem. Theory Comput., Numéro 19 (23), 2023, Page(s) 8861–8870, ISSN 1549-9626
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.3c00822

Modeling the Solid Electrolyte Interphase - Machine Learning as a Game Changer?

Auteurs: D Diddens, WA Appiah, Y Mabrouk, A Heuer, T Vegge, A Bhowmik
Publié dans: Advanced Materials Interfaces, 2022, ISSN 2196-7350
Éditeur: Wiley
DOI: 10.1002/admi.202101734

Machine learning for optimal electrode wettability in lithium ion batteries

Auteurs: Amina El Malki, Mark Asch, Oier Arcelus, Abbos Shodiev, Jia Yu, Alejandro A. Franco
Publié dans: Journal of Power Sources Advances, Numéro 20, 2023, Page(s) 100114, ISSN 2666-2485
Éditeur: Elsevier
DOI: 10.1016/j.powera.2023.100114

Strain and collapse during lithiation of layered transition metal oxides: a unified picture

Auteurs: Thibaut Jousseaume, Jean-François Colin, Marion Chandesris, Sandrine Lyonnard, Samuel Tardif
Publié dans: Energy & Environmental Science, 2024, ISSN 1754-5706
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3ee04115h

Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Auteurs: Duncan Atkins; Elixabete Ayerbe; Anass Benayad; Federico G. Capone; Ennio Capria; Ivano E. Castelli; Isidora Cekic‐Laskovic; Raul Ciria; Lenart Dudy; Kristina Edström; Mark R. Johnson; Hongjiao Li; Juan Maria Garcia Lastra; Matheus Leal De Souza; Valentin Meunier; Mathieu Morcrette; Harald Reichert; Patrice Simon; Jean‐Pascal Rueff; Jonas Sottmann; Wolfgang Wenzel; Alexis Grimaud
Publié dans: Advanced Energy Materials, 2021, Page(s) 2102687, ISSN 1614-6840
Éditeur: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102687

Brokering between tenants for demonstration of an international materials acceleration platform

Auteurs: M. Vogler, J. Busk, H. Hajiyani, P.B. Jørgensen, N. Safaei, I.E. Castelli, F.F. Ramirez, J. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H.S. Stein
Publié dans: Matter, Numéro 6 (9), 2023, Page(s) 2647-2665, ISSN 2590-2385
Éditeur: Cellpress
DOI: 10.1016/j.matt.2023.07.016

Principles of the Battery Data Genome

Auteurs: L. Ward, S. Babinec, E.J. Dufek, D.A. Howey, V. Viswanathan, M. Aykol, D.A.C. Beck, B. Blaiszik, B.-R. Chen, G. Crabtree, S. Clark, V. De Angelis, P. Dechent, M. Dubarry, E.E. Eggleton, D.P. Finegan, I. Foster, C.B. Gopal, P.K. Herring, V.W. Hu, N.H. Paulson, Y. Preger, D. Uwe-Sauer, K. Smith, S.W. Snyder, S. Sripad, T.R. Tanim, L. Teo
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Development of hard X-ray photoelectron spectroscopy in liquid cells using optimized microfabricated silicon nitride membranes

Auteurs: F. Capone, O. Muntada, J. C. Ramírez, M. J. Esplandiu, R. Dedryvère, A. Grimaud, B. Lassalle-Kaiser, D. Céolin, F. Pérez-Murano, J.-P. Rueff, Jordi Fraxedas
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Artificial Intelligence Applied to Battery Research: Hype or Reality?

Auteurs: Teo Lombardo; Marc Duquesnoy; Hassna El-Bouysidy; Fabian Årén; Alfonso Gallo-Bueno; Peter Bjørn Jørgensen; Arghya Bhowmik; Arnaud Demortière; Elixabete Ayerbe; Francisco Alcaide; Marine Reynaud; Javier Carrasco; Alexis Grimaud; Chao Zhang; Tejs Vegge; Patrik Johansson; Alejandro A. Franco
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CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations

Auteurs: Paolo de Blasio, Jonas Elsborg, Tejs Vegge, Eibar Flores, Arghya Bhowmik
Publié dans: Scientific Data, Numéro 11, 2024, ISSN 2052-4463
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NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform

Auteurs: Luc Patiny; Hamed Musallam; Alejandro Bolaños; Michaël Zasso; Julien Wist; Metin Karayilan; Eva Ziegler; Johannes C Liermann; Nils E Schlörer
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Electrochemical Protocols to Assess the Effects of Dissolved Transition Metal in Graphite/LiNiO2 Cells Performance

Auteurs: Valentin Meunier; Matheus Leal De Souza; Mathieu Morcrette; Alexis Grimaud
Publié dans: Journal of The Electrochemical Society, Numéro 169, 2022, Page(s) 070506, ISSN 0013-4651
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Designing electrode architectures to facilitate electrolyte infiltration for lithium-ion batteries

Auteurs: Abbos Shodiev; Franco M. Zanotto; Jia Yu; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Publié dans: Energy Storage Materials, Numéro 49, 2022, Page(s) 268-277, ISSN 2405-8297
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The potential of scanning electrochemical probe microscopy and scanning droplet cells in battery research

Auteurs: Sven Daboss, Fuzhan Rahmanian, Helge Stein, Christine Kranz
Publié dans: Electrochemical Science Advances, 2021, ISSN 2698-5977
Éditeur: Wiley
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Enabling Modular Autonomous Feedback-Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Auteurs: Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, John M. Gregoire, Helge S. Stein
Publié dans: Advanced Materials interfaces, Numéro 9, 2022, Page(s) 2101987, ISSN 2196-7350
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Near Infrared Sensor Setup for General Interface Detection in Automatic Liquid-Liquid Extraction Processes

Auteurs: R. Moreno, A. Faina and K. Stoy
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Éditeur: Institute of Electrical and Electronics Engineers
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Robotic cell assembly to accelerate battery research

Auteurs: Bojing Zhang; Leon Merker; Alexey Sanin; Helge S. Stein
Publié dans: Digital Discovery, Numéro 1, 2022, Page(s) 733, ISSN 2635-098X
Éditeur: Royal Society of Chemistry
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Blended-salt electrolyte design for advanced NMC811ǁGraphite cell performance

Auteurs: Peng Yan, Mykhailo Shevchuk, Christian Wölke, Felix Pfeiffer, Debbie Berghus, Masoud Baghernejad, Gerd-Volker Röschenthaler, Martin Winter, Isidora Cekic-Laskovic
Publié dans: Small Structures, Numéro 2300425, 2023, ISSN 2688-4062
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Ionic conductivity, viscosity, and self-diffusion coefficients of novel imidazole salts for lithium-ion battery electrolytes

Auteurs: Anna Szczęsna-Chrzan; Monika Vogler; Peng Yan; Grażyna Zofia Żukowska; Christian Wölke; Agnieszka Ostrowska; Sara Szymańska; Marek Marcinek; Martin Winter; Isidora Cekic-Laskovic; Władysław Wieczorek; Helge S. Stein
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Éditeur: Royal Society of Chemistry
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Non-aqueous battery electrolytes: high-throughput experimentation and machine learning-aided optimization of ionic conductivity

Auteurs: Peng Yan, Mirko Fischer, Harrison Martin, Christian Wölke, Anand Narayanan Krishnamoorthy, Isidora Cekic-Laskovic, Diddo Diddens, Martin Winter, Andreas Heuer
Publié dans: Journal of Materials Chemistry A, Numéro 12, 2024, Page(s) 19123-19136, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
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A Fully-Reduced, Highly-Disordered Nitride-Halide Electrolyte for Solid-State Batteries with Lithium-Metal Anodes

Auteurs: Victor Landgraf; Theodosios Famprikis; Joris de Leeuw; Lars Johannes Bannenberg; Swapna Ganapathy; Marnix Wagemaker
Publié dans: Applied Energy Materials, Numéro 6, 2023, Page(s) 1661−1672, ISSN 2574-0962
Éditeur: ACS Publications
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Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Auteurs: Anand Narayanan Krishnamoorthy, Christian Wölke, Diddo Diddens, Moumita Maiti, Youssef Mabrouk, Peng Yan, Mariano Grünebaum, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic
Publié dans: Chemistry Methods, Numéro 2, 2022, Page(s) e20220000, ISSN 2628-9725
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Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

Auteurs: Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Publié dans: The Journal of Chemical Physics, Numéro 154/13, 2021, Page(s) 134113, ISSN 0021-9606
Éditeur: American Institute of Physics
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The effect of doping process route on LiNiO2 cathode material properties

Auteurs: S.L. Dreyer, P. Kurzhals, S.B. Seiffert, P. Müller, A. Kondrakov, T. Brezesinski, J. Janek
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Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Auteurs: Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjørn Jørgensen
Publié dans: Phys. Chem. Chem. Phys., Numéro 25, 2023, Page(s) 25828-25837, ISSN 1463-9084
Éditeur: Royal Society of Chemistry
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Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory

Auteurs: Laura Hannemose Rieger; Eibar Flores; Kristian Frellesen Nielsen; Poul Norby; Elixabete Ayerbe; Ole Winther; Tejs Vegge; Arghya Bhowmik
Publié dans: Digital Discovery, Numéro 2, 2023, Page(s) 112–122, ISSN 2635-098X
Éditeur: Royal Society of Chemistry
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Exploring Reproducible Nonaqueous Scanning Droplet Cell Electrochemistry in Model Battery Chemistries

Auteurs: Alexey Sanin and Helge S. Stein
Publié dans: Chem. Mater., 2024, ISSN 1520-5002
Éditeur: American Chemical Society
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Understanding the patterns that neural networks learn from chemical spectra

Auteurs: Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores
Publié dans: Digital discovery, Numéro 2, 2023, Page(s) 1957-1968, ISSN 2635-098X
Éditeur: Royal Society of Chemistry
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Lithium ion battery electrode manufacturing model accounting for 3D realistic shapes of active material particles

Auteurs: Jiahui Xu; Alain C. Ngandjong; Chaoyue Liu; Franco M. Zanotto; Oier Arcelus; Arnaud Demortière; Alejandro A. Franco
Publié dans: Journal of Power Sources, Numéro 554, 2023, Page(s) 232294, ISSN 1873-2755
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Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning

Auteurs: Enrico Tapavicza; Guido Falk von Rudorff; David O. De Haan; Mario Contin; Christian George; Matthieu Riva; O. Anatole von Lilienfeld
Publié dans: Environmental Science & Technology, 2021, ISSN 0013-936X
Éditeur: American Chemical Society
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A Solution‐Mediated Pathway for the Growth of the Solid Electrolyte Interphase in Lithium‐Ion Batteries

Auteurs: Meysam Esmaeilpour; Saibal Jana; Hongjiao Li; Mohammad Soleymanibrojeni; Wolfgang Wenzel
Publié dans: Advanced Energy Materials, Numéro 13, 2023, Page(s) 2203966, ISSN 1614-6840
Éditeur: Wiley-VCH Gmbh
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"Impact of temperature on short-range charge ordering in <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:mrow><mml:msub><mml:mi>LiFePO</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi>FePO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>"

Auteurs: Souzan Hammadi, Jolla Kullgren, Matthew J. Wolf, Daniel Brandell, Peter Broqvist
Publié dans: Physical Review B, Numéro 109, 2024, ISSN 2469-9950
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Alchemical geometry relaxation

Auteurs: Domenichini, Giorgio; von Lilienfeld, O. Anatole
Publié dans: J. Chem. Phys., Numéro 156, 2022, Page(s) 184801, ISSN 1089-7690
Éditeur: AIP Publishing
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Reducing training data needs with minimal multilevel machine learning (M3L)

Auteurs: Stefan Heinen, Danish Khan, Guido Falk von Rudorff, Konstantin Karandashev, Daniel Jose Arismendi Arrieta, Alastair J A Price, Surajit Nandi, Arghya Bhowmik, Kersti Hermansson, O Anatole von Lilienfeld
Publié dans: Machine Learning: Science and Technology, Numéro 5, 2024, Page(s) 025058, ISSN 2632-2153
Éditeur: IOP Science
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Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Auteurs: Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik
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Éditeur: American Chemical Society
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2023 Roadmap on molecular modelling of electrochemical energy materials

Auteurs: Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K.Y.; Cai, Qiong; Carvalho, Rodrigo P.; Marchiori, Cleber F.N.; Brandell, D.; Araujo, C. Moyses; Chen, Ming; Ji, Xiangyu; Feng, Guang; Goloviznina, Kateryna; Serva, Alessandra; Salanne, Mathieu; Mandai, Toshihiko; Hosaka, Tomooki; Alhanash, Mirna; Johansson, Patrik; Qiu, Yun Ze; Xiao, Hai; Eikerling, Michael; Jinnouchi, Ryosuke; Melander, Marko M.
Publié dans: JPhys Energy, Numéro 5, 2023, Page(s) 041501, ISSN 2515-7655
Éditeur: IOP Publishing
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Identifying the Role of Electrolyte Additives for Lithium Plating on Graphite Electrode by Operando X-ray Tomography

Auteurs: Antoine Klein, Matthew Sadd, Nataliia Mozhzhukhina, Martina Olsson, Ludovic Broche, Shizhao Xiong, Aleksandar Matic
Publié dans: Batteries and Supercaps, 2024, ISSN 2566-6223
Éditeur: Chemistry Europe
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Materials Acceleration Platforms (MAPs) Accelerating Materials Research and Development to Meet Urgent Societal Challenges

Auteurs: Simon P. Stier, Christoph Kreisbeck, Holger Ihssen, Matthias Albert Popp, Jens Hauch, Kourosh Malek, Marine Reynaud, T.P.M. Goumans, Johan Carlsson, Ilian Todorov, Lukas Gold, Andreas Räder, Wolfgang Wenzel, Shahbaz Tareq Bandesha, Philippe Jacques, Francisco Garcia‐Moreno, Oier Arcelus, Pascal Friederich, Simon Clark, Mario Maglione, Anssi Laukkanen, Ivano Eligio Castelli, Javier Carrasco, Mon
Publié dans: Advanced Materials, 2024, ISSN 0935-9648
Éditeur: United Nations Industrial Developement Organization
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Autonomous Visual Detection of Defects from Battery Electrode Manufacturing

Auteurs: Nirmal Choudhary; Henning Clever; Robert Ludwigs; Michael Rath; Aymen Gannouni; Arno Schmetz; Tom Hülsmann; Julia Sawodny; Leon Fischer; Achim Kampker; Juergen Fleischer; Helge Sören Stein
Publié dans: Advanced Intelligent Systems, 2022, Page(s) 2200142, ISSN 2640-4567
Éditeur: Wiley-VCH GmbH
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A bridge between trust and control: Computational workflows meet automated battery cycling

Auteurs: Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P. Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi
Publié dans: Journal of Materials Chemistry A, 2024, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
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Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Auteurs: Miki Bonacci, Junfeng Qiao, Nicola Spallanzani, Antimo Marrazzo, Giovanni Pizzi, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Deborah Prezzi
Publié dans: npj Computational Materials, Numéro 9, 2023, Page(s) 74, ISSN 2057-3960
Éditeur: Nature Publishing group
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Towards a 3D-resolved model of Si/Graphite composite electrodes from manufacturing simulations

Auteurs: Chaoyue Liu, Oier Arcelus, Teo Lombardo, Hassan Oularbi, Alejandro A. Franco
Publié dans: Journal of Power Sources, Numéro 512, 2021, Page(s) 230486, ISSN 0378-7753
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FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis

Auteurs: Oier Arcelus, Juan Rodríguez-Carvajal, Nebil A. Katcho, Marine Reynaud, Ashley P. Black, Dimitrios Chatzogiannakis, Carlos Frontera, Jon Serrano-Sevillano, Maha Ismail, Javier Carrasco, Francois Fauth, M. Rosa Palacin, Montse Casas-Cabanas
Publié dans: Journal of Applied Crystallography, Numéro 57, 2024, Page(s) 1676-1690, ISSN 1600-5767
Éditeur: Wiley-Blackwell
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Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

Auteurs: Rika Kobayashi, Theodorus P. M. Gouman, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan Huber, Carl Simon Adorf, and Leopold Talirz
Publié dans: J. Chem. Educ., Numéro 98, 2021, Page(s) 3163–3171, ISSN 0021-9584
Éditeur: American Chemical Society
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Conductivity experiments for electrolyte formulations and their automated analysis

Auteurs: Fuzhan Rahmanian; Monika Vogler; Christian Wölke; Peng Yan; Stefan Fuchs; Martin Winter; Isidora Cekic-Laskovic; Helge Sören Stein
Publié dans: Scientific data, Numéro 10, 2023, Page(s) 43, ISSN 2052-4463
Éditeur: Nature
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Surface analysis insight note: Accounting for X-ray beam damage effects in positive electrode-electrolyte interphase investigations

Auteurs: Roberto Fantin, Ambroise Van Roekeghem, Jean-Pascal Rueff, Anass Benayad
Publié dans: Surface and interface analysis, 2024, ISSN 0142-2421
Éditeur: John Wiley & Sons Inc.
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Probing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory

Auteurs: Annalena R. Genreith-Schriever, Chloe S. Coates, Katharina Märker, Ieuan D. Seymour, Euan N. Bassey, Clare P. Grey
Publié dans: Chemistry of Materials, Numéro 36, 2024, Page(s) 4226-4239, ISSN 0897-4756
Éditeur: American Chemical Society
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Setting the standard for machine learning in phase field prediction: a benchmark dataset and baseline metrics

Auteurs: Laura Hannemose Rieger, Klemen Zelič, Igor Mele, Tomaž Katrašnik, Arghya Bhowmik
Publié dans: Scientific Data, Numéro 11, 2024, Page(s) 1275, ISSN 2052-4463
Éditeur: Nature Research
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DEST: A Simplified Model and Automated Tool for Loss of Lithium Inventory and Loss of Active Material Estimation in Li-ion Batteries

Auteurs: Francisco J. Méndez-Corbacho, David Nieto-Castro, Iñaki Moreno-Artabe, Diego del Olmo, Giorgio Baraldi, Elixabete Ayerbe
Publié dans: ChemElectroChem, Numéro 11, 2024, Page(s) e2023008, ISSN 2196-0216
Éditeur: Chemistry Europe
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Apples to apples: shift from mass ratio to additive molecules per electrode area to optimize Li-ion batteries

Auteurs: Bojing Zhang, Leon Merker, Monika Vogler, Fuzhan Rahmanian, null Helge S. Stein
Publié dans: Digital Discovery, Numéro 3, 2024, Page(s) 1342-1349, ISSN 2635-098X
Éditeur: RSC
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An active learning approach to model solid-electrolyte interphase formation in Li-ion batteries

Auteurs: M. Soleymanibrojeni, C. R. Caldeira Rego, M. Esmaeilpour, W. Wenzel
Publié dans: J. Mater. Chem. A, 2023, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
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PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra

Auteurs: Eibar Flores; Nataliia Mozhzhukhina; Xinyu Li; Poul Norby; Aleksandar Matic; Tejs Vegge
Publié dans: Chemistry - Methods, 2022, Page(s) e202100094, ISSN 2628-9725
Éditeur: Wiley-VCH GmbH
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Workflow Engineering in Materials Design within the BATTERY 2030 + Project

Auteurs: Joerg Schaarschmidt; Jie Yuan; Timo Strunk; Ivan Kondov; Sebastiaan P. Huber; Giovanni Pizzi; Leonid Kahle; Felix T. Bölle; Ivano E. Castelli; Tejs Vegge; Felix Hanke; Tilmann Hickel; Jörg Neugebauer; Celso R. C. Rêgo; Wolfgang Wenzel
Publié dans: Advanced Energy Materials, 2021, Page(s) 2102638, ISSN 1614-6840
Éditeur: Wiley-VCH GmbH
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One-Shot Active Learning for Globally Optimal Battery Electrolyte Conductivity

Auteurs: Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge S. Stein
Publié dans: Batteries and Supercaps, Numéro 5, 2022, Page(s) e20220022, ISSN 2566-6223
Éditeur: VCH GmbH Wiley
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Accelerating Battery Characterization Using Neutron and Synchrotron Techniques: Toward a Multi-Modal and Multi-Scale Standardized Experimental Workflow

Auteurs: Duncan Atkins; Ennio Capria; Kristina Edström; Theodosios Famprikis; Alexis Grimaud; Quentin Jacquet; Mark Johnson; Aleksandar Matic; Poul Norby; Harald Reichert; Jean‐Pascal Rueff; Claire Villevieille; Marnix Wagemaker; Sandrine Lyonnard
Publié dans: Advanced Energy Materials, 2021, Page(s) 2102694, ISSN 1614-6840
Éditeur: Wiley-VCH GmbH
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Rechargeable Batteries of the Future—The State of the Art from a BATTERY 2030+ Perspective

Auteurs: Maximilian Fichtner; Kristina Edström; Elixabete Ayerbe; Maitane Berecibar; Arghya Bhowmik; Ivano E. Castelli; Simon Clark; Robert Dominko; Merve Erakca; Alejandro A. Franco; Alexis Grimaud; Birger Horstmann; Arnulf Latz; Henning Lorrmann; Marcel Meeus; Rekha Narayan; Frank Pammer; Janna Ruhland; Helge Stein; Tejs Vegge; Marcel Weil
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Éditeur: Wiley-VCH GmbH
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Towards a unified description of battery data

Auteurs: Simon Clark, Jesper Friis, Francesca Lønstad Bleken, Casper Andersen, Eibar Flores, Martin Uhrin, Simon Stier, Marek Marcinek, Anna Szczesna-Chrzan, Miran Gaberscek, Rosa Palacin
Publié dans: Advanced Energy Materials, 2021, Page(s) 2102702, ISSN 1614-6840
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MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods

Auteurs: Surajit Nandi, Tejs Vegge & Arghya Bhowmik
Publié dans: Scientific data, Numéro 10, 2023, Page(s) 783, ISSN 2052-4463
Éditeur: Nature Publishing Group
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Accelerating the Adoption of Research Data Management Strategies

Auteurs: Medina, Johanne; Ziaullah, Abdul Wahab; Heesoo Park; Castelli, Ivano E.; Shaon, Arif; Bensmail, Halima; Fedwa El-Mellouhi
Publié dans: Matter, Numéro 5 (11), 2022, Page(s) 3614-3642, ISSN 2054-2550
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Greener, Safer and Better Performing Aqueous Binder for Positive Electrode Manufacturing of Sodium Ion Batteries

Auteurs: Ruochen Xu, Venkat Pamidi, Yushu Tang, Stefan Fuchs, Helge S. Stein, Bosubabu Dasari, Zhirong Zhao-Karger, Santosh Behara, Yang Hu, Shivam Trivedi, M. Anji Reddy, Prabeer Barpanda, Maximilian Fichtner
Publié dans: ChemSusChem, 2024, ISSN 1864-5631
Éditeur: Wiley - V C H Verlag GmbbH & Co.
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Digitalization of Battery Manufacturing: Current Status, Challenges, and Opportunities

Auteurs: Elixabete Ayerbe; Maitane Berecibar; Simon Clark; Alejandro A. Franco; Janna Ruhland
Publié dans: Advanced Energy Materials, Numéro 12 (17), 2021, Page(s) 2102696, ISSN 1614-6832
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On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Auteurs: Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
Publié dans: Electrochimica Acta, Numéro 388, 2021, Page(s) 138551, ISSN 0013-4686
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Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries

Auteurs: M.L. de Souza, M. Duquesnoy, M. Morcrette, A.A. Franco
Publié dans: Batteries and supercaps, 2022, ISSN 2566-6223
Éditeur: Wiley
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Perspectives on manufacturing simulations of Li-S battery cathodes

Auteurs: Oier Arcelus; Alejandro A Franco
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Éditeur: IOP Publishing
DOI: 10.1088/2515-7655/ac4ac3

wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows

Auteurs: Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel, Hendrik H. Heenen, Karsten Reuter, Gábor Csányi, Noam Bernstein
Publié dans: The Journal of Chemical Physics, Numéro 159, 2023, Page(s) 124801, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0156845

Toward Operando Characterization of Interphases in Batteries

Auteurs: Maibach, Julia; Rizell, Josef; Matic, Aleksandar; Mozhzhukhina, Nataliia
Publié dans: ACS Materials Letters, Numéro 5 (9), 2023, Page(s) 2431–2444, ISSN 2639-4979
Éditeur: American Chemical Society
DOI: 10.1021/acsmaterialslett.3c00207

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space.

Auteurs: Stefan Heinen; Stefan Heinen; Guido Falk von Rudorff; Guido Falk von Rudorff; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld
Publié dans: Journal of Chemical Physics, Numéro 155, 2021, Page(s) 064105, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0059742

How beam damage can skew synchrotron operando studies of batteries

Auteurs: T. Jousseaume, J.-F. Colin, M. Chandesris, S. Lyonnard, S. Tardif
Publié dans: ACS Energy Letters, Numéro 8 (8), 2023, Page(s) 3323-3329, ISSN 2380-8195
Éditeur: American Chemical Society
DOI: 10.1021/acsenergylett.3c00815

Computationally Efficient Quasi-3D Model of a Secondary Electrode Particle for Enhanced Prediction Capability of the Porous Electrode Model

Auteurs: Klemen Zelič; Tomaž Katrašnik
Publié dans: Journal of The Electrochemical Society, Numéro 169, 2022, Page(s) 040522, ISSN 1945-7111
Éditeur: IOP Science
DOI: 10.1149/1945-7111/ac6323

Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials

Auteurs: Siwoo Lee, Stefan Heinen, Danish Khan, O Anatole von Lilienfeld
Publié dans: Machine Learning: Science and Technology, Numéro 5, 2024, Page(s) 015052, ISSN 2632-2153
Éditeur: IOPScience
DOI: 10.1088/2632-2153/ad2f52

Mechanistic understanding of the correlation between structure and dynamics of liquid carbonate electrolytes: Impact of polarization

Auteurs: M. Maiti, A. N. Krishnamoorthy, Y. Mabrouk, N. Mozhzhukhina, A. Matic, D. Diddens and A. Heuer
Publié dans: Phys. Chem. Chem. Phys., 2023, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3cp01236k

Jahn–Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction

Auteurs: Annalena R. Genreith-Schriever, Alexandra Alexiu, George S. Phillips, Chloe S. Coates, Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Farheen N. Sayed, Siân E. Dutton, and Clare P. Grey
Publié dans: Chem. Mater., 2024, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.3c02413

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Auteurs: Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Publié dans: Nature Communications, 2021, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-021-24525-7

Resolving the Role of Configurational Entropy in Improving Cycling Performance of Multicomponent Hexacyanoferrate Cathodes for Sodium-Ion Batteries

Auteurs: Yanjiao Ma, Yang Hu,Yohanes Pramudya, Thomas Diemant, Qingsong Wang, Damian Goonetilleke, Yushu Tang, Bei Zhou, Horst Hahn, Wolfgang Wenzel, Maximilian Fichtner, Yuan Ma, Ben Breitung, Torsten Brezesinski
Publié dans: Advanced Functional Materials, Numéro 32, 2022, Page(s) 2202372, ISSN 1616-301X
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202202372

Revealing how internal sensors in a smart battery impact the local graphite lithiation mechanism

Auteurs: Annabel Olgo, Sylvie Genies, Romain Franchi, Cédric Septet, Quentin Jacquet, Quentin Berrod, Rasmus Palm, Pascale Chenevier, Elise Villemin, Claire Villevieille, Nils Blanc, Samuel Tardif, Olivier Raccurt, Sandrine Lyonnard
Publié dans: Nature Communications, Numéro 15, 2025, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-024-54656-6

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