At the end of BIG-MAP (29/2-2024) 92 papers have been published. All publications are listed below and in this list.

Publications 2024


Publications 2023

  • 2023 Roadmap on molecular modelling of electrochemical energy materials, C. Zhang, J. Cheng, Y. Chen, M.K.Y. Chan, Q. Cai, R.P. Carvalho, C.F.N. Marchiori, D. Brandell, C.M. Araujo, M. Chen, X. Ji, G. Feng, K. Goloviznina, A. Serva, M. Salanne, T. Mandai, T. Hosaka, M. Alhanash, P. Johansson, Y.-Z. Qiu, H. Xiao, M. Eikerling, R. Jinnouchi, M.M. Melander, G. Kastlunger, A. Bouzid, A. Pasquarello, S.-J. Shin, M.M. Kim, H. Kim, K. Schwarz, R. Sundararaman, J. Phys. Energy 5, 041501, 2023.

  • Blended-salt electrolyte design for advanced NMC811ǁGraphite cell performance, P. Yan, M. Shevchuk, C. Wölke, F. Pfeiffer, D. Berghus, M. Baghernejad, G.-V. Röschenthaler, M. Winter, I. Cekic-Laskovic, Small Structures, 2300425, 2023. - Highlights the synergistic effect of newly synthesized conducting salt LiDFTFSI and film-forming additive VC leading to the formation of effective SEI and CEI on corresponding electrodes and the significantly enhanced electrochemical performance of the resulting NMC811ǁ Graphite cell chemistry.

  • Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design, K. Karandashev, J. Weinreich, S. Heinen, D.J. Arismendi Arrieta, G.F. von Rudorff, K. Hermansson, and O.A. von Lilienfeld, J. Chem. Theory Comput. 19, 8861–8870, 2023. - We propose an algorithm for optimization of organic molecules and demonstrate its efficiency for problems related to battery electrolyte component optimization.
  • How beam damage can skew synchrotron operando studies of batteries, T. Jousseaume, J.-F. Colin, M. Chandesris, S. Lyonnard, S. Tardif, ACS Energy Lett. 8, 8, 3323-3329, 2023. - Highlights the fictitious phase transitions that can be induced by synchrotron beam on LNO or NMC cathodes in cycling batteries, and provide quantification of the dose and dose rates where degradation occurs.


Publications 2022


Publications 2021


Publications prior to start of funding period
3 MARCH 2024