TY - JOUR T1 - The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water AU - Lei, C. AU - Erlebach, A. AU - Brivio, F. AU - Grajciar, L. AU - Tošner, Z. AU - Heard, C. J. AU - Nachtigall, P. JO - Chem. Sci. PY - 2023 PB - The Royal Society of Chemistry VL - 14 M3 - doi:10.1039/D3SC02492J UR - http://dx.doi.org/10.1039/D3SC02492J ER - TY - JOUR T1 - The need for operando modelling of 27Al NMR in zeolites: the effect of temperature{,} topology and water AU - Lei, C. AU - Erlebach, A. AU - Brivio, F. AU - Grajciar, L. AU - Tosner, Z. AU - Heard, C. J. AU - Nachtigall, P. JO - Chem. Sci. PY - 2023 PB - The Royal Society of Chemistry VL - 14 M3 - doi:10.1039/D3SC02492J UR - http://dx.doi.org/10.1039/D3SC02492J ER - TY - JOUR T1 - Constructing Collective Variables Using Invariant Learned Representations AU - Sipka, M. AU - Erlebach, A. AU - Grajciar, L. JO - Journal of Chemical Theory and Computation PY - 2023 VL - 19 IS - 3 M3 - doi:10.1021/acs.jctc.2c00729 N1 - PMID: 36696574 ER - TY - JOUR T1 - Accurate large-scale simulations of siliceous zeolites by neural network potentials AU - Erlebach, A. AU - Nachtigall, P. AU - Grajciar, L. JO - npj Computational Materials PY - 2022 VL - 8 IS - 1 M3 - doi:10.1038/s41524-022-00865-w UR - https://doi.org/10.1038/s41524-022-00865-w ER -