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### Publications

**A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science**  
_S. Brinckmann, S. Menon, R. Röske, J. Steinhülb, M. Selzer, J. Janssen, T. Hickel, R. Schwaiger, J. Neugebauer_  
_[Advanced Engineering Materials, e202503176, 2026](https://doi.org/10.1002/adem.202503176)_ <br><br>

**Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties**  
_A. A. Guzman, H. T. Luu, S. Menon, T. Hickel, N. Merkert, S. Sandfeld_  
_[Advanced Engineering Materials, 2026](https://doi.org/10.1002/adem.70869)_ <br><br>

**Recycling of NiTi Shape Memory Alloys: Fundamental and Technological Aspects of a Vacuum Induction Melting Processing Route**  
_S. S. Noorzayee, S. T. Mai, S. Menon, B. G. Sánchez Ortega, R. Drautz, A. Kauffmann, G. Eggeler, J. Frenzel_  
_[Advanced Engineering Materials, e202503197, 2026](https://doi.org/10.1002/adem.202503197)_ <br><br>

**tools4RDF: A Python toolkit for working with RDF data**  
_S. Menon, A. A. Guzmán, O. Waseda, S. Sandfeld, T. Hickel_  
_[Journal of Open Source Software (11) 117, 9482, 2026](https://doi.org/10.21105/joss.09482)_ <br><br>

**Digital Transformation in Materials Science: A User Journey of Nanoindentation, Image Analysis and Simulations**  
_H. Tsybenko, S. Menon, F. Chen, A. A. Guzman, K. Grünwald, S. Brinckmann, T. Hickel, T. Dahmen, V. Hofmann, S. Sandfeld, R. Schwaiger_  
_[Data Science Journal, 2025](https://doi.org/10.5334/dsj-2025-033)_ <br><br>

**Community-Driven Development of Infrastructure Use Cases in NFDI-MatWerk**  
_A. Azocar Guzman, A. Gedsun, S. Menon, P. Kruzikova, K. Rejiba, Y. Shakeel, N. Siemer, M. Kuehbach, M. Forti, L. Avila Calderon, A. Bayani, A. Saxena, Y. Han, E. Norouzi, J. Olbricht, T. Hammerschmidt, R. Aversa, U. Kerzel, S. Korte-Kerzel, B. Skrotzki, S. Sandfeld, T. Hickel, C. Eberl_  
_[2nd Conference on Research Data Infrastructure (CoRDI), 2024](https://doi.org/10.5281/zenodo.16736133)_ <br><br>

**From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows**  
_S. Menon, Y. Lysogorskiy, A. L.M. Knoll, N. Leimeroth, M. Poul, M. Qamar, J. Janssen, M. Mrovec, J. Rohrer, K. Albe, J. Behler, R. Drautz, J. Neugebauer_  
_[npj Computational Materials (10) 1, 261, 2024](https://doi.org/10.1038/s41524-024-01441-0)_ <br><br>

**Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron**  
_A. France-Lanord, S. Menon, and J. Lam_  
_[The Journal of Chemical Physics (161) 4, 044108, 2024](https://doi.org/10.1063/5.0200850)_ <br><br>

**Nonclassical Nucleation of Zinc Oxide from a Physically Motivated Machine-Learning Approach**  
_J. Goniakowski, S. Menon, G. Laurens, and J. Lam_  
_[The Journal of Physical Chemistry C (126) 40, 17456-17469, 2022](https://doi.org/10.1021/acs.jpcc.2c06341)_ <br><br>

**Efficient parametrization of the atomic cluster expansion**  
_A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar, M. Mrovec, and R. Drautz_  
_[Physical Review Materials (6) 1, 013804, 2022](https://doi.org/10.1103/physrevmaterials.6.013804)_ <br><br>

**Nucleation and growth during solidification in metals and alloys**  
_S. Menon_  
_[Doctoral thesis, Ruhr-University Bochum, 2022](https://doi.org/10.13154/294-8488)_ <br><br>

**Automated free-energy calculation from atomistic simulations**  
_S. Menon, Y. Lysogorskiy, J. Rogal, and R. Drautz_  
_[Physical Review Materials (5) 10, 103801, 2021](https://doi.org/10.1103/physrevmaterials.5.103801)_ <br><br>

**Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon**  
_Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csányi, C. Ortner, and R. Drautz_  
_[npj Computational Materials (7) 1, 97, 2021](https://doi.org/10.1038/s41524-021-00559-9)_ <br><br>

**Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation**  
_S. Menon, G. Diaz Leines, R. Drautz, and J. Rogal_  
_[The Journal of Chemical Physics (153) 10, 104508, 2020](https://doi.org/10.1063/5.0017575)_ <br><br>

**pyscal: A python module for structural analysis of atomic environments**  
_S. Menon, G. Diaz Leines, and J. Rogal_  
_[Journal of Open Source Software (4) 43, 1824, 2019](https://doi.org/10.21105/joss.01824)_ <br><br>


### Preprints

_Entries below are currently under review or recently posted; they will be moved into the Publications list once accepted._

**Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data**  
_A. A. Guzman, S. Menon, T. Hickel, S. Sandfeld_  
_[arXiv:2604.06230, 2026](https://arxiv.org/abs/2604.06230)_ <br><br>

**Ontology-aligned structuring and reuse of multimodal materials data and workflows towards automatic reproduction**  
_S. Baghaee Ravari, A. A. Guzman, S. Menon, S. Sandfeld, T. Hickel, M. Stricker_  
_[arXiv:2601.12582, 2026](https://arxiv.org/abs/2601.12582)_ <br><br>