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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

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

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

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

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

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

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

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

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

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

Nucleation and growth during solidification in metals and alloys
S. Menon
Doctoral thesis, Ruhr-University Bochum, 2022

Automated free-energy calculation from atomistic simulations
S. Menon, Y. Lysogorskiy, J. Rogal, and R. Drautz
Physical Review Materials (5) 10, 103801, 2021

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

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

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

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

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