Publications

Publications of the NOMAD Laboratory

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2026

Articles

1. A. Grüneis, E. Moerman, M. Scheffler, T. Shen, I. Y. Zhang,
   Coupled-cluster theory for the ground state and for excitations.
   Submitted for publication in "Roadmap for Advancement of the FHI-aims Software Package", September 5, 2024;
   https://arxiv.org/pdf/2410.22798
   Preprint Download (2024): arXiv

2. Akhil S. Nair, L. Foppa, M. Scheffler,
   Interpretable Bayesian Optimization for Catalyst Discovery.
   Submitted for publication December 17, 2025, https://chemrxiv.org/engage/chemrxiv/article-details/69397f1608e316a05f7a04b2 
   Preprint Download (2025): ChemRxiv

3. Akhil S. Nair, L. Foppa,
   A Critical Examination of Active Learning Workflows in Materials Science.
   Submitted for publication January 9, 2026, https://arxiv.org/abs/2601.05946 
   Preprint Download (2026): arXiv

4. C. Yin, X. Wan, W. Yu, Y. Lu, J. Feng, T. Liu, S. Zhao, K. Liang, Q. Wei, Y. Guo, S. Liu, Z. Zhang,
   Explainable Analysis and Optimization of the Thermal Field in Gallium Oxide Single Crystal Growth Based on Machine Learning.
   Cryst. Growth Des. 2026, 26, 3, 1197–1209, https://doi.org/10.1021/acs.cgd.5c01285 
   Download (2026): pdf

5. L. Foppa, M. Scheffler,
   Rethinking Catalysis: Interpretable AI and Description of Real-World Conditions via Materials Genes.
   Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00137D 
   Download (2026): pdf

6. L. Foppa and M. Scheffler,
   Unveiling the Core of Materials Properties via SISSO and Sensitivity Analysis.
   Submitted for publication April 9 (2026), https://arxiv.org/abs/2604.08122 
   Preprint Download (2026): arXiv

7. J. Behler, G. Csanyi, L. Foppa, K. Kang, M. F. Langer, J. T. Margraf, Akhil S. Nair, T. A. R. Purcell, P. Rinke, M. Scheffler, 
   Workflows for Artificial Intelligence.
   Submitted for publication in "Roadmap for Advancement of the FHI-aims Software Package", September 5, 2024;
   https://doi.org/10.26434/chemrxiv-2024-vw06p
   Preprint Download (2024): ChemRxiv

8. J. Quan, M. Zhang, N. Rybin, M. Zacharias, X. Ren, H. Jiang, M. Scheffler, C. Carbogno,
   Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding.
   Submitted for publication in "Roadmap for Advancement of the FHI-aims Software Package", September 5, 2024;
   https://arxiv.org/pdf/2411.04951 
   Preprint Download (2024): arXiv

9. J.W. Abbott, C.M. Acosta, A. Akkoush, and 197 more,
   Roadmap on Advancements of the FHI-aims Software Package.
   Submitted for publication April 23 (2025), https://arxiv.org/abs/2505.00125
   Preprint Download (2025): arXiv

10. I. Kowalec, H. I. Rivera-Arrieta, Z. Lu, L. Foppa, M. Scheffler, C. R. A. Catlow,  and A. J. Logsdail,
    Role of monodentate formate in product selectivity for CO₂ hydrogenation on Pd-based alloy catalysts.
    Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00125K 
    Download (2026): pdf

11. N. Lawes, I. Kowalec, S. Mediavilla-Madrigal, K. J. Aggett, L. R. Smith, M. Dearg, T. J. A. Slater, E. McCarthy, H. I. Rivera-Arrieta, M. Scheffler, D. J. Morgan, D. J. Willock, A. M. Beale, A. J. Logsdail, N. F. Dummer, M. Bowker, C. R. A. Catlow, S. H. Taylor, and G. J. Hutchings,
    The Important Role of Alloy−Oxide Interfaces in Controlling Methanol Formation in CO₂ Hydrogenation.
    ACS Catal. 2026, 16, 3, 2209–2221, https://doi.org/10.1021/acscatal.5c06703 
    Download (2026): pdf

12. M. Zhang, P. Lin, R. Shi, and X. Ren,
    Low-scaling GW calculation of quasi-particle energies within numerical atomic orbital framework.
    Submitted for publication March 28, 2026, https://doi.org/10.48550/arXiv.2603.27292 
    Preprint Download (2026): arXiv

13. J. Quan, N. Rybin, M. Scheffler, C. Carbogno,
    Efficient Band Structure Unfolding with Atomic-centered Orbitals: General Theory and Application.
    Submitted for publication June 26, 2025; https://arxiv.org/abs/2506.21089
    Preprint Download (2025): arXiv

14. L. Wang, J. Feng, X. Wan, E Zhou, T. Wang, Y. Zhou, Z. Xia, Z. Huo, Y. Zhao, Y. Guo, J. Robertson, S. Liu, and Z. Zhang,
    Electronic, Dielectric, and Optical Properties of High‑κ Oxides and Their Interfaces with Silicon.
    J. Phys. Chem. C 2026, XXXX, XXX, XXX-XXX, https://doi.org/10.1021/acs.jpcc.6c00138 
    Download (2026): pdf