Plain text, RIS, BibTex Journal Articles by D. Willimetz I. Saha, D. Willimetz and L. Grajciar <scp>CRISP</scp> : Enhancing <scp>ASE</scp> Workflows With Advanced Molecular Simulation Post‐Processing Journal of Computational Chemistry 47(13), 2026 DOI BibTeX H. Windeck, D. Willimetz, A. Erlebach, C. J. Heard, L. Grajciar, F. Berger and J. Sauer Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites The Journal of Physical Chemistry Letters 17(4), 2026 DOI BibTeX D. Willimetz, J. Martínez-Ortigosa, D. Brako-Amoafo, L. Grajciar, J. A. Vidal-Moya, C. Bornes, V. Sarou-Kanian, F. Rey et al. Aluminium siting in zeolite RTH from a combined machine learning – NMR approach Journal of Materials Chemistry A 14(18), 2026 DOI BibTeX D. Willimetz and L. Grajciar A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning The Journal of Physical Chemistry Letters 16(42), 2025 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction Digital Discovery 4(1), 2025 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction Digital Discovery, 2025 DOI BibTeX D. Willimetz, A. Erlebach, C. J. Heard and L. Grajciar 27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction. Digital Discovery, 2024 DOI BibTeX
