Publications

Kouyate, M.A., G. Ducci, F. Felsen, C. Kunkel, K. Reuter and C. Scheurer: Model driven adaptive design with concentration profiles. The Journal of Chemical Physics 163 (22), 224113 (2025).

Sandoval Diaz, L., T. Götsch, D. Cruz, M. Vuijk, J.M. Lombardi, M. Pietsch, K. Dembélé, A. Hammud, K. Reuter, C. Scheurer, A. Knop-Gericke and T. Lunkenbein: Stabilizing Frustrated Phase Transitions in Selective Oxidation Reactions. Advanced Materials, in press.

Harper, A.F., S.S. Köcher, K. Reuter and C. Scheurer: Performance metrics for tensorial learning: prediction of Li₄Ti₅O₁₂ nuclear magnetic resonance observables at experimental accuracy. Journal of Materials Chemistry A 13 (41), 35389–35399 (2025).

Chan, Y.-T., C. Grosu, M. Kick, P. Jakes, T. Gigl, S. Seidlmayer, W. Egger, R.-A. Eichel, J. Granwehr, C. Hugenschmidt and C. Scheurer: The origin of enhanced conductivity and structure change in defective Li₄Ti₅O₁₂: a study combining theoretical and experimental perspectives. Journal of Materials Chemistry A 13 (38), 32149–32158 (2025).

Choi, J., K. Nam, Y.T. Malik, R. Leiter, M. Zarrabeitia, C. Scheurer and S. Fleischmann: Interlayer Spacing Control of MoS₂ with Covalent Thiol Functionalization: Understanding Structure and Electrochemistry from Experiments and Simulation. ACS Nano 19 (40), 35425–35437 (2025).

Valenzuela Reina, J., V.M. Barysch, C. Szczuka, S.S. Köcher, J. Granwehr and C. Scheurer: Decoding the AlPO₄ and LATP surface with a combined NMR-DFT approach. Energy Advances 4 (8), 1013–1023 (2025).

Hourahine, B., M. Berdakin, J.A. Bich, F.P. Bonafé, C. Camacho, Q. Cui, M.Y. Deshaye, G. Mirón Díaz, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R.A. León González, T. van der Heide, S. Irle, T. Kowalczyk, T. Kubař, I.S. Lee, C.R. Lien-Medrano, A. Maryewski, T. Melson, S.K. Min, T. Niehaus, A.M.N. Niklasson, A. Pecchia, K. Reuter, C.G. Sánchez, C. Scheurer, M.A. Sentef, P.V. Stishenko, V.Q. Vuong and B. Aradi: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. The Journal of Physical Chemistry A 129 (24), 5373–5390 (2025).

Felsen, F., C. Kunkel, K. Reuter and C. Scheurer: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025).

Jin, L., F.P. Bereck, J. Granwehr and C. Scheurer: Extending Equivalent Circuit Models for State of Charge and Lifetime Estimation. Electrochemical Science Advances 5 (2), e202400024 (2025).

Lai, K.C., P. Poths, S. Matera, C. Scheurer and K. Reuter: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025).