Publications
Publications of the NOMAD Laboratory
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2025
Articles
Akhil S. Nair, L. Foppa, M. Scheffler,
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis.
npj Comput Mater 11, 150 (2025), https://doi.org/10.1038/s41524-025-01596-4
Download (2025): pdfY. Cao, M. Zhang, P. Lin, M. Chen, X. Ren,
Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals.
J. Chem. Theory Comput. 2025, 21, 16, 8086–8105, https://doi.org/10.1021/acs.jctc.5c00537
Download (2025): pdfC. Carbogno, N. Rybin, S. P. Jand, A. Akkoush, C. M. Acosta, Z. Yuan, M. Rossi,
Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach.
Submitted for publication January 5, 2025, https://arxiv.org/abs/2501.02550
Preprint Download (2025): arXivC. Liu, A. Meledin, W. Aggoune, Y. Sun, M. Abdeldayem, T. Remmele, A. Fiedler, T. Schulz, Y. Yang, J. Schwarzkopf, M. Scheffler, M. Albrecht, D. Zhou,
Ex Situ and In Situ STEM Investigations of Memristive Switching Mechanisms in Off-stoichiometric SrTiO3.
Microscopy and Microanalysis, Volume 31, Issue Supplement_1, July 2025, https://doi.org/10.1093/mam/ozaf048.561
Download (2025): pdfS. Eibl, Y. Yao, M. Scheffler, M. Rampp, L. M. Ghiringhelli, T. A. R. Purcell,
A high-performance and portable implementation of the SISSO method for CPUs and GPUs.
Mach. Learn.: Sci. Technol. 6 047001, 2025; https://doi.org/10.1088/2632-2153/ae0ab3
Download (2025): pdfL. Foppa, M. Scheffler,
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.
Digit. Discov. 2025, 4, 2175-2187; https://doi.org/10.1039/D5DD00174A
Download (2025): pdfA. M. Ganose, H. Sahasrabuddhe, M. Asta, K. Beck,T. Biswas, A. Bonkowski, J. Bustamante, X. Chen, Y. Chiang, D. C. Chrzan, J. Clary, O. A. Cohen, C. Ertural, M. C. Gallant, J. George, S. Gerits, R. E. A. Goodall, R. D. Guha, G. Hautier, M. Horton, A. D. Kaplan, R. S. Kingsbury, M. C. Kuner, B. Li, X. Linn, M. J. McDermott, R. S. Mohanakrishnan, A. N. Naik, J. B. Neaton, K. A. Persson, G. Petretto, T. A. R. Purcell, F. Ricci, B. Rich, J. Riebesell, G.-M. Rignanese, A. S. Rosen, M. Scheffler, J. Schmidt, J.-X. Shen27, A. Sobolev, R. Sundararaman, C. Tezak, V. Trinquet, J. B. Varley, D. Vigil-Fowler, D. Wang, D. Waroquiers, M. Wen, H. Yang, H. Zheng, J. Zheng, Z. Zhu, A. Jain,
Atomate2: Modular workflows for materials science.
Digital Discovery, 2025, 4, 1944-1973 ; https://doi.org/10.1039/D5DD00019J
Download (2025): pdfH. I. Rivera-Arrieta, L. Foppa,
Rules Describing CO2 Activation on Single-Atom Alloys from DFT-meta-GGA Calculations and Artificial Intelligence.
ACS Catal. 2025, 15, 4, 2916–2926; https://doi.org/10.1021/acscatal.4c07178
Download (2025): pdfK. Kang, T. A. R. Purcell, C. Carbogno, M. Scheffler,
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning.
Phys. Rev. Materials 9, 063801, https://link.aps.org/doi/10.1103/PhysRevMaterials.9.063801
Download (2025): pdfS. Kokott, V. Blum, M. Scheffler,
Efficient computation of the long-range exact exchange using an extended screening function.
J. Chem. Phys. 162, 224103 (2025), https://doi.org/10.1063/5.0262451
Download (2025): pdfM. Azizi, F. A. Delesma, M. Giantomassi, D.Zavickis, M. Kuisma, K. Thyghesen, D. Golze, A. Buccheri, M. Zhang, P. Rinke, C. Draxl, A. Gulans, X. Gonze,
Precision benchmarks for solids: G0W0 calculations with different basis sets.
Computational Materials Science, Volume 250, 2025, 113655, https://doi.org/10.1016/j.commatsci.2024.113655
Download (2025): pdfJ. M. Mauß, Klara S. Kley, R. Khobragade, N.-K. Tran, J. de Bellis, F. Schüth, M. Scheffler, L. Foppa,
Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI.
ACS Catal. 2025, 15, XXX, 12652–12665, https://doi.org/10.1021/acscatal.5c02226
Download (2025): pdfE. Moerman, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis, M. Scheffler,
Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit.
J. Chem. Theory Comput. 2025, 21, 4, 1865–1878, https://doi.org/10.1021/acs.jctc.4c01451
Download (2025): pdfE. Moerman, H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler,
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids.
Phys. Rev. B 111, L121202, https://doi.org/10.1103/PhysRevB.111.L121202
Download (2025): pdfAkhil S. Nair, L. Foppa, M. Scheffler,
Materials Database from All-electron Hybrid Functional DFT Calculations.
Sci Data 12, 1518 (2025), https://doi.org/10.1038/s41597-025-05867-z
Download (2025): pdfR. Shi, M. Zhang, P. Lin, L. He, X. Ren,
LibRPA: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals.
Computer Physics Communications, 309, 109496, 2025, https://doi.org/10.1016/j.cpc.2024.109496
Download: pdfD. T. Speckhard, C. Carbogno, L. M. Ghiringhelli, S. Lubeck, M. Scheffler, C. Draxl,
Extrapolation to the complete basis-set limit in density-functional theory using statistical learning.
Phys. Rev. Materials 9, 013801, 2025, https://doi.org/10.1103/PhysRevMaterials.9.013801
Download: pdfM. N. Tahir, H. Shang, X. Ren,
Analytical gradients of random-phase approximation plus corrections from renormalized single excitations.
J. Chem. Theory Comput. 2025, 21, 21, 10822–10841, https://doi.org/10.1021/acs.jctc.5c01053
Download (2025): pdfW. Aggoune, M. Scheffler,
Defect-driven switchable polarization in SrTiO3.
Phys. Rev. Materials 9, 114601, 2025, https://doi.org/10.1103/7sd9-6gll
Download (2025): pdf