Karlsruher Institut für Technologie ,China
Profile
🎓 Early Academic Pursuits
Celso Rêgo, a Brazilian physicist Dr. Celso Rêgo in 1981 in Santarém, Pará, began his academic journey with a strong focus on the physical sciences. He obtained his B.Sc. in Physics in 2010 and M.Sc. in 2012, both from UFAM (Universidade Federal do Amazonas), in Manaus, Brazil. His academic pursuits culminated in a Ph.D. in Theoretical Physics from the Institute of Physics of São Carlos (IFSC), completed in 2017. During this period, Celso developed a deep foundation in computational chemistry and physics, specifically exploring molecular interactions on surfaces.
💼 Professional Endeavors
After completing his Ph.D., Celso transitioned into postdoctoral research at the Max-Planck Institute for Microstructure Physics in Halle, Germany, where he specialized in method development for studying atomic scattering on metallic surfaces (2017–2019). Since January 2020, he has served as a Senior Scientist at the Karlsruhe Institute of Technology (KIT), where he leads groundbreaking projects in multiscale modeling, predictive AI, and digital materials science. His work is particularly impactful in the domains of sustainable energy and eco-friendly materials, including protein folding, nanocatalysis, and solar cell materials.
🧪 Contributions and Research Focus
At KIT, Celso coordinates the ScienceAI initiative, integrating AI methodologies into theoretical chemistry and chemical data science. His focus lies in bridging theoretical modeling with experimental and industrial applications. He develops advanced workflows and ontologies to streamline research and development, including the use of digital twins. His contributions span high-impact areas such as the MaterialDigital consortium and the Battery2030+ initiative. As a key developer of tools like the SimStack framework and domain-specific workflows (e.g., catalysis, batteries, molecular ML), Celso enhances research reproducibility and scalability.
🌐 Impact and Influence
Celso’s influence extends beyond academia. He served as CEO of the Matmatch Industrial Material Platform from October 2022 to May 2024. This leadership role enabled him to align scientific innovation with real-world industrial needs, promoting sustainability and social value. Through this, he helped create bridges between theoretical models and tangible industrial applications, encouraging collaborative synergies between researchers, developers, and industry professionals.
📚 Academic Cites and Achievements
With over 35 scientific publications, numerous conference talks, and global contributions, Celso has firmly established himself in the scientific community. Among his accolades, the Yvonne Primerano Mascarenhas Prize (2014) and 1st place at the IV SIFSC conference in the Ph.D. student category highlight his early promise and continued excellence.
🧠 Technical Skills
Celso brings a powerful technical toolkit to every project:
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Languages: Python, Fortran, Matlab, Bash, HTML, CSS, C++, Git, and Docker.
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Modeling Codes: Expertise in over ten computational methods including DFT, MD, MC, FEM, and AI-driven modeling.
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Platforms & Tools: Linux (advanced), Office Suite, LaTeX, GIMP, Kdenlive, HPC environments.
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Development & AI: Functional and OOP, workflow development, generative and predictive AI integration.
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Software Engineering: Creator of workflow repositories for real-world material modeling such as:
👨🏫 Teaching and Mentorship
Throughout his career, Celso has been dedicated to mentoring Ph.D. candidates. He emphasizes research with clear R&D objectives, and many of his mentees have gone on to publish in high-impact journals and present at international conferences. His mentorship style blends technical rigor with a strategic, industry-aware approach, helping shape the next generation of computational scientists.
🚀 Legacy and Future Contributions
With a startup-like mindset, a collaborative spirit, and a strong intercultural background, Celso Rêgo continues to shape the future of theoretical modeling and digital science. His ongoing projects, especially those connected to ScienceAI, are set to redefine how artificial intelligence integrates with scientific discovery. His interdisciplinary approach and strategic vision position him not only as a researcher but as a thought leader poised to influence the next wave of scientific innovation.
Notable Publications
Comparative study of van der Waals corrections to the bulk properties of graphite
Authors: CRC Rêgo, LN Oliveira, P Tereshchuk, JLF Da Silva
Journal: Journal of Physics: Condensed Matter
Year: 2015
Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections
Authors: CRC Rêgo, P Tereshchuk, LN Oliveira, JLF Da Silva
Journal: Physical Review B
Year: 2017
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
Authors: J Schaarschmidt, J Yuan, T Strunk, I Kondov, SP Huber, G Pizzi, L Kahle, CRC Rêgo, et al.
Journal: Advanced Energy Materials
Year: 2022
Multifractality of Brazilian rivers
Authors: CRC Rêgo, HO Frota, MS Gusmão
Journal: Journal of Hydrology
Year: 2013
SimStack: an intuitive workflow framework
Authors: CRC Rêgo, J Schaarschmidt, T Schlöder, M Penaloza-Amion, S Bag, et al.
Journal: Frontiers in Materials
Year: 2022