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1. Stakeholder Webinar
BattINFO
Events
BIG-MAP Presentations
Publications
Acknowledgment
Public project deliverables
Publications
Publications prior to start of funding period
AI Fast Track to Battery Fast Charge
, A. Bhowmik and T. Vegge,
Joule
4
,
710–723, 2020.
A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning
, A. Bhowmik, I. E. Castelli, J. M. Garcia-Lastra, P. B. Jørgensen,
O. Winther, T. Vegge,
Energy Storage Materials
21, 446–456, 2019.
Inventing the Sustainable Batteries of the Future: Research Needs and Future Actions
, K. Edström,
Editors: R. Dominko, M. Fichtner, T. Otuszewski, S. Perraud, C. Punckt, J.-M. Tarascon, T. Vegge, M. Winter
BIG-MAP publications
Ab initio machine learning in chemical compound space
, B. Huang, O. A. von Lilienfeld,
Chem. Rev.
121, 10001-10036, 2021.
Accelerating battery characterization using neutron and synchrotron techniques: Toward a multi-modal and multi-scale standardized experimental workflow
, D. Atkins, E. Capria, K. Edström, T. Famprikis, A. Grimaud, Q. Jacquet, M. Johnson, A. Matic, P. Norby, H. Reichert, J.-P. Rueff, C. Villevieille, M. Wagemaker, S. Lyonnard,
Adv. Energy. Mater.
, 2102694, 2021.
Artificial intelligence applied to battery research: Hype or reality?
, T. Lombardo, M. Duquesnoy, H. El-Bouysidy, F. Årén, A. Gallo-Bueno, P.B. Jørgensen, A. Bhowmik, A. Demortière, E. Ayerbe, F. Alcaide, M. Reynaud, J. Carrasco, A. Grimaud, C. Zhang, T. Vegge, P. Johansson, A.A. Franco,
Chem. Rev
., 2021.
Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks
, J. Busk, P.B. Jørgensen, A. Bhowmik, M.N. Schmidt, O. Winther, T. Vegge,
Mach. Learn.: Sci. Technol.
3, 015012, 2022.
Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions
, A. Kilaj, J. Wang, P. Straňák, M. Schwilk, U. Rivero, L. Xu, O.A. von Lilienfeld, J. Küpper, S. Willitsch,
Nature Communications
2, 6047, 2021.
Data management plans: The importance of data management in the BIG-MAP project
, I.E. Castelli, D.J. Arismendi-Arrieta, A. Bhowmik, I. Cekic-Laskovic, S. Clark, R. Dominko, E. Flores, J. Flowers, K.U. Frederiksen, J. Friis, A. Grimaud, K. V. Hansen, L.J. Hardwick, K. Hermansson, L. Königer, H. Lauritzen, F. Le Cras, H. Li, S. Lyonnard, H. Lorrmann, N. Marzari, L. Niedzicki, G. Pizzi, F. Rahmanian, H. Stein, M. Uhrin, W. Wenzel, M. Winter, C. Wölke, T. Vegge,
Batteries & Supercaps
4, 1803–1812, 2021.
Density functional geometries and zero-point energies in ab initio thermochemical treatments of compounds with first-row atoms (H,C,N,O,F)
, D. Bakowies, O.A. von Lilienfeld,
J. Chem. Theory Comput.
17, 4872-4890, 2021.
Elucidating an atmospheric brown carbon Species - Toward supplanting chemical intuition with exhaustive enumeration and machine learning
, E. Tapavicza, G.F. von Rudorff, D.O. De Haan, M. Contin, C. George, M. Riva, and O.A. von Lilienfeld,
Environ. Sci. Technol.
55, 8447-8457, 2021.
Enabling modular autonomous feedback-loops in materials science through hierarchical experimental laboratory automation and orchestration
, F. Rahmanian, J. Flowers, D. Guevarra, M. Richter, M. Fichtner, P. Donnely, J.M. Gregoire, H.S. Stein,
Adv. Mater. Interfaces
, 2101987, 2022.
High-throughput experimentation and computational freeway lanes for accelerated battery electrolyte and interface development research
, A. Benayad, D. Diddens, A. Heuer, A.N. Krishnamoorthy, M. Maiti, F. Le Cras, M. Legallais, F. Rahmanian, Y. Shin, H. Stein, M. Winter, C. Wölke, P. Yan, I. Cekic-Laskovic,
Adv. Energy. Mater.,
202102678, 2021.
Implications of the BATTERY 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries
, A. Bhowmik, M. Berecibar, M. Casas-Cabanas, G. Csanyi, R. Dominko, K. Hermansson, M.R. Palacin, H.S. Stein, T. Vegge,
Adv. Energy. Mater.
, 2102698, 2021.
Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes
, A. Shodiev, M. Duquesnoy, O. Arcelus, M. Chouchane, J. Lic, A.A. Franco,
J. Power Sources
511,
230384, 2021.
Machine learning based energy-free structure predictions of molecules, transition states, and solids
, D. Lemm, G.F. von Rudorff, O.A. von Lilienfeld,
Nat. Commun
. 12, 4468, 2021.
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation
, J. Weinreich, N.J. Browning, O.A. von Lilienfeld,
J. Chem. Phys.
154
, 134113, 2021.
Modeling the solid electrolyte interphase: Machine learning as a game changer?
, D. Diddens, W.A. Appiah, Y. Mabrouk, A. Heuer, T. Vegge, A. Bhowmik,
Adv. Mater. Interfaces
, 2101734,
2022.
On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors
, J.H. Chang, P. B. Jørgensen, S. Loftager, A. Bhowmik, J.M. García Lastra, T. Vegge,
Electrochim. Acta
388, 138551, 2021.
Phase-field investigation of lithium electrodeposition at different applied overpotentials and operating temperatures
, J. Jeon, G.H. Yoon, T. Vegge, J.H. Chang,
ACS Appl. Mater. Interfaces
, 14, 15275-15286, 2022.
PRISMA: A robust and intuitive tool for high-throughput processing of spectra
, E. Flores, N. Mozhzhukhina, X. Li, P. Norby, A. Matic, T. Vegge,
Chemistry Methods
, e202100094, 2022.
Rechargeable batteries of the future -the state of the art from a BATTERY 2030+ perspective
, M. Fichtner, K. Edström, E. Ayerbe, M. Berecibar, A. Bhowmik, I.E. Castelli, S. Clark, R. Dominko, M. Erakca, A.A. Franco, A. Grimaud, B. Horstmann, A. Latz, H. Lorrmann, M. Meeus, R. Narayan, F. Pammer, J. Ruhland, H. Stein, T. Vegge, M. Weil,
Adv. Energy. Mater.,
2102904, 2021.
Structural design of pyrene-functionalized TEMPO-containing polymers for enhanced electrochemical storage performance
, W. Xue, H. Mutlu, H. Li, W. Wenzel, P. Theato,
Polym. Chem
. 12, 2643, 2021.
The potential of scanning electrochemical probe microscopy and scanning droplet cells in battery research
, S. Daboss, F. Rahmanian, H.S. Stein, C. Kranz,
Electrochem. Sci. Adv.
, e2100122, 2021.
Toward a unified description of battery data
, S. Clark, F.L. Bleken, S. Stier, E. Flores, C.W. Andersen, M. Marcinek, A. Szczesna-Chrzan, M. Gaberscek, M.R, Palacin, Martin Uhrin, J. Friis,
Adv. Energy. Mater.,
2102702, 2021.
Towards a 3D-resolved model of Si/graphite composite electrodes from manufacturing simulations
, C. Liu, O. Arcelus, T. Lombardo, H. Oularbi, A.A. Franco,
J. Power Sources
512, 230486, 2021.
Towards autonomous high-throughput multiscale modelling of battery interfaces
, Z. Deng, V. Kumar, F.T. Bölle, F. Caro, A.A. Franco, I.E. Castelli, P. Canepa, Z.W. Seh,
Energy Environ. Sci
. 2021.
Towards better and smarter batteries by combining AI with multisensory and self-healing approaches
, T. Vegge, J.‐M. Tarascon, K. Edström,
Adv. Energy Mater.
11, 2100362, 2021.
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space
, S. Heinen, G. F. von Rudorff, O.A. von Lilienfeld,
J. Chem. Phys
. 155, 064105, 2021.
Training set based on uncertainty estimations for cluster expansion method
, D. Kleiven, J. Akola, A. Peterson, T. Vegge, J.H. Chang,
J. Phys. Energy
3
,
034012
, 2021.
Understanding battery interfaces by combined characterization and simulation approaches: Challenges and perspectives
, D. Atkins, E. Ayerbe, A. Benayad, F.G. Capone, E. Capria, I.E. Castelli, I. Cekic-Laskovic, R. Ciria, L. Dudy, K. Edström, M.R. Johnson, H. Li, J.M. Garcia Lastra, M.L. De Souza, V. Meunier, M. Morcrette, H. Reichert, P. Simon, J.-P. Rueff, J. Sottmann, W. Wenzel, A. Grimaud,
Adv. Energy Mater.
2102687, 2021.
Virtual computational chemistry teaching laboratories - Hands-on at a distance
, R. Kobayashi, T.P.M. Goumans, N.O. Carstensen, T.M. Soini, N. Marzari, I. Timrov, S. Poncé, E.B. Linscott, C.J. Sewell, G. Pizzi, F. Ramirez, M. Bercx, S.P. Huber, C.S. Adorf, L. Talirz,
J. Chem. Educ.
98, 10, 3163–3171, 2021.
Workflow engineering in materials design within the BATTERY 2030+ project
, J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S.P. Huber, G. Pizzi, L. Kahle, F.T. Bölle, I.E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C.R.C. Rêgo, W. Wenzel,
Adv. Energy Mater.,
2102638, 2021.
Updated by
Karin Vels Hansen
on 20 April 2022
Updated by
Karin Vels Hansen
on 20 April 2022