@misc{7120,
  abstract     = {Current simulation workflows overwhelmingly rely on idealized or implicit microstructures, which prevents true side‑by‑side comparison with experiments and slows methodological progress. Directly simulating experimentally identical samples—using atomistic and continuum models—is a critical yet largely unrealized step toward predictive, microstructure‑aware materials discovery. In this work, we introduce MultiBEST, a unified GUI‑based framework that constructs experimentally faithful atomistic and continuum models directly from 2D micrographs, EBSD data, or simple user sketches. The resulting continuum representations explicitly resolve grain boundaries as crystallography‑aware volumetric interfaces with distinct properties, enabling multiscale modelling that approaches atomistic‑level fidelity. MultiBEST delivers an end‑to‑end pipeline—from image processing to final model export—with tunable computational cost, from rapid prototyping to large‑scale simulations.},
  author       = {Jamebozorgi, Vahid and Quisbrok, Robin and Nasari, Amirbahador and Schröder, Christian},
  keywords     = {Atomistic simulation, EBSD, Mesh generation, Finite element methods, Image processing, Digital-twin, Multiscale modeling},
  publisher    = {Vahid Jamebozorgi, self-published},
  title        = {{MultiBEST – Multiscale/Multiphase Bridging Experiment and Simulation Toolkit}},
  year         = {2026},
}

@misc{7119,
  abstract     = {Material discovery using traditional experimental methods is a slow and costly process, often limited by the sampling process, characterization condition constraints, and the requirement for expensive equipment. While computational tools have transformed materials research by accelerating the investigation of material properties, a significant gap remains in connecting high-fidelity simulations with established experimental characterization techniques. Virtual Characterization Lab (VCL), a unified, open-source toolkit designed to bridge this gap. The VCL streamlines pre- and post-processing workflows—primarily designed for, but not limited to, molecular dynamics (MD) simulations. It enables researchers to analyze crystallography and generate essential characterization data, including X-ray Diffraction (XRD), Selected Area Electron Diffraction (SAED), Vibrational Density of States (VDOS), and Infrared (IR) spectra, all within a single, intuitive graphical user interface (GUI). By integrating every step from initial structure preparation to final data visualization, the VCL accelerates materials discovery by making virtual characterization more efficient, accessible, and directly comparable to experimental results.},
  author       = {Jamebozorgi, Vahid and Quisbrok, Robin and Schröder, Christian},
  keywords     = {Atomistic simulation, Defects, XRD, TEM, Vibrational analysis, Virtual material characterization},
  publisher    = {Vahid Jamebozorgi, self-published},
  title        = {{Virtual Characterization Lab Toolkit}},
  year         = {2026},
}

@article{6881,
  author       = {Komlev, Aleksei S. and Vashchenkova, Anna R. and Chirkova, Alisa M and Schröder, Christian and Komleva, Diana I. and Perov, Nikolai S.},
  issn         = {0925-8388},
  journal      = {Journal of Alloys and Compounds},
  publisher    = {Elsevier},
  title        = {{Magnetic viscosity of the FeRh alloy under nonstationary external excitation near the phase transition temperature}},
  doi          = {10.1016/j.jallcom.2026.187842},
  volume       = {1064},
  year         = {2026},
}

@article{7102,
  author       = {Gimaev, Radel and Karpenkov, Alexey and Shelkovyi, Fedor and Chirkova, Alisa M and Schröder, Christian and Zhezlyaev, Gleb and Devyaterikov, Denis and Vagov, Alexei and Vasilyev, Dmitry and Kolchugina, Natalia and Politova, Galina and Nikitin, Alexandr and Savin, Valerii and Kolesnikova, Valeria and Maldonado, Abel S. and Cabeza, Gabriela F. and Baranov, Nikolai and Zverev, Vladimir},
  issn         = {0925-8388},
  journal      = {Journal of Alloys and Compounds},
  publisher    = {Elsevier BV},
  title        = {{Giant magnetocaloric effect in the quaternary Fe–Rh–Pd–Ir alloy: experimental and first-principles study}},
  doi          = {10.1016/j.jallcom.2026.190307},
  volume       = {1080},
  year         = {2026},
}

@inproceedings{7117,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  issn         = {751-0522 },
  location     = {Regensburg},
  number       = {3},
  title        = {{Multiscale modeling of corrosion-induced intergranular strain in iron under alkaline conditions}},
  volume       = {60},
  year         = {2025},
}

@article{5970,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  issn         = {0927-0256},
  journal      = {Computational Materials Science},
  publisher    = {Elsevier BV},
  title        = {{Multiscale modelling of corrosion-induced intergranular strain in iron under alkaline conditions}},
  doi          = {10.1016/j.commatsci.2025.114016},
  volume       = {258},
  year         = {2025},
}

@article{6425,
  author       = {Bekemeier, Simon and Blum, Moritz and Caron, Luana and Chirkova, Alisa and Cimiano, Philipp and Ell, Basil and Ennen, Inga and Feige, Michael and Gaerner, Maik and Hilbig, Thomas and Hütten, Andreas and Reiss, Günter and Samanta, Tapas and Schöning, Sonja and Schröder, Christian and Schwan, Lennart and Taake, Chris and Wortmann, Martin},
  journal      = {Advanced Engineering Materials},
  publisher    = {Wiley},
  title        = {{Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization}},
  doi          = {10.1002/adem.202503112},
  year         = {2025},
}

@article{5971,
  author       = {Schröder, Christian and Ghebretinsae, Bereket and Lonsky, Martin and Al Mamoori, Mohanad and Porrati, Fabrizio and Huth, Michael and Müller, Jens},
  issn         = {1077-3118},
  journal      = {Applied Physics Letters},
  number       = {22},
  publisher    = {AIP Publishing},
  title        = {{Origin of magnetic switching cascades in nanostructured Co3Fe tetrapods}},
  doi          = {10.1063/5.0254061},
  volume       = {126},
  year         = {2025},
}

@article{5415,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  issn         = {2352-4928},
  journal      = {Materials Today Communications},
  publisher    = {Elsevier BV},
  title        = {{Multiscale modeling of texture effects on pitting corrosion of iron}},
  doi          = {10.1016/j.mtcomm.2025.111761},
  volume       = {43},
  year         = {2025},
}

@inproceedings{5171,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  booktitle    = {Verhandlungen der Deutschen Physikalischen Gesellschaft},
  location     = {Berlin},
  title        = {{Computational chemistry analysis of passive layer formation and breakdown mechanisms in ferritic stainless steels}},
  year         = {2024},
}

@inproceedings{5172,
  author       = {Bekemeier, Simon and Blum, Moritz and Caron, Luana and Chirkova, Alisa and Cimiano, Philip and Ell, Basil and Ennen, Inga and Feige, Michael and Hilbig, Thomas and Hütten, Andreas and Reiss, Günter and Samanta, Tapas and Schöning, Sonja and Schröder, Christian and Wortmann, Martin},
  booktitle    = {Verhandlungen der Deutschen Physikalischen Gesellschaft},
  location     = {Berlin},
  title        = {{Implementation of Experimental Results in an Ontology of Magnetocaloric Materials Research}},
  year         = {2024},
}

@article{4739,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  issn         = {0010-938X},
  journal      = {Corrosion Science},
  publisher    = {Elsevier BV},
  title        = {{Computational chemistry analysis of passive layer formation and breakdown mechanisms in ferritic stainless steels}},
  doi          = {10.1016/j.corsci.2024.112194},
  volume       = {235},
  year         = {2024},
}

@inproceedings{2760,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  booktitle    = {Verhandlungen der Deutschen Physikalischen Gesellschaft},
  location     = {Dresden},
  title        = {{Multiscale modeling and simulation of texture effects on the corrosion of stainless steel in aqueous media}},
  year         = {2023},
}

@article{2731,
  author       = {Schmidt, Heinz-Jürgen and Schröder, Christian},
  issn         = {1432-5411},
  journal      = {Few-Body Systems},
  number       = {2},
  publisher    = {Springer Science and Business Media LLC},
  title        = {{Thermodynamics of the Spin Square}},
  doi          = {10.1007/s00601-023-01797-x},
  volume       = {64},
  year         = {2023},
}

@inproceedings{3732,
  author       = {Jamebozorgi, Vahid and Rasim, Karsten and Schröder, Christian},
  booktitle    = {FEMS EUROMAT 23 : book of abstracts},
  isbn         = {978-3-88355-434-1},
  location     = {Frankfurt am Main},
  title        = {{Quantum chemical insight to passive layer formation and breakdown mechanisms in ferritic stainless steels}},
  year         = {2023},
}

@inproceedings{3739,
  author       = {Bekemeier, Simon and Hilbig, Thomas and Nickel, Sascha and Yaman, Onur and Schröder, Christian},
  booktitle    = {FEMS EUROMAT 23 : book of abstracts},
  isbn         = {978-3-88355-434-1},
  location     = {Frankfurt am Main},
  title        = {{Accelerating Knowledge Generation and Materials Discovery through Automated Digitalization Workflows}},
  year         = {2023},
}

@inproceedings{2758,
  author       = {Bekemeier, Simon and Blum, Moritz and Caron, Luana and Cimiano, Philipp and Ell, Basil and Ennen, Inga and Feige, Michael and Hilbig, Thomas and Hütten, Andreas and Reiss, Günter and Samanta, Tapas and Schöning, Sonja and Schröder, Christian and Schwan, Lennart and Wortmann, Martin},
  booktitle    = {Verhandlungen der Deutschen Physikalischen Gesellschaft},
  location     = {Dresden},
  title        = {{An Ontology of Magnetocaloric Materials Research}},
  year         = {2023},
}

@inproceedings{2759,
  author       = {Bekemeier, Simon and Chirkova, Alisa and Schröder, Christian},
  booktitle    = {Verhandlungen der Deutschen Physikalischen Gesellschaft},
  issn         = {2751-0522},
  location     = {Dresden },
  title        = {{A high-level workflow-based approach towards the exploration of magnetocaloric Heusler alloys by automated high-throughput simulations}},
  year         = {2023},
}

@inproceedings{5173,
  author       = {Schröder, Christian and Bekemeier, Simon and Blum, Moritz and Caron, Luana and Cimiano, Philip and Ell, Basil and Ennen, Inga and Feige, Michael and Hilbig, Thomas and Hütten, Andreas and Reiss, Günter and Samanta, Tapas and Schöning, Sonja and Schwan, Lennart and Wortmann, Martin},
  location     = {Darmstadt},
  title        = {{Digitization of a process chain for the production, characterization and prototypical application of magnetocaloric alloys}},
  year         = {2022},
}

@article{2156,
  author       = {Deckers, Fabian and Rasim, Karsten and Schröder, Christian},
  issn         = {1572-8935},
  journal      = {Journal of Polymer Research},
  number       = {11},
  publisher    = {Springer Science and Business Media LLC},
  title        = {{Molecular dynamics simulation of polypropylene: diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature}},
  doi          = {10.1007/s10965-022-03304-y},
  volume       = {29},
  year         = {2022},
}