Karlsruher Institut für Technologie - Germany
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🎓 Early Academic Pursuits
Dr. Celso Rêgo embarked on his academic journey in physics, earning his B.Sc. and M.Sc. degrees from UFAM, Manaus, Brazil, in 2010 and 2012, respectively. His passion for theoretical and computational studies culminated in a Ph.D. in Physics from the Institute of Physics of São Carlos (IFSC), Brazil, in 2017. During his Ph.D., Dr. Rêgo delved into computational chemistry, focusing on the interaction of molecules on surfaces, which laid the groundwork for his expertise in multiscale modeling and material science.
💼 Professional Endeavors
Dr. Rêgo’s career reflects a seamless integration of theoretical research, computational innovation, and industrial applications. Since 2020, he has been a Senior Scientist at the Karlsruhe Institute of Technology (KIT), where he coordinates the ScienceAI initiative, focusing on predictive and generative AI applications in computational chemistry and chemical data science. From 2022 to 2024, he served as CEO of the Matmatch Industrial Material Platform, where he bridged theoretical research with industrial demands. His professional journey also includes a postdoctoral tenure at the Max-Planck Institute for Microstructure Physics in Halle, Germany, where he developed methods to study atomic scattering on metallic surfaces.
🔬 Contributions and Research Focus
Dr. Rêgo’s contributions to computational chemistry and material science are vast. His work emphasizes eco-friendly materials through multiscale modeling, workflows, and ontologies. His research addresses critical challenges in protein folding, nanocatalysis, batteries, solar cell materials, and 2D materials. As the proposer and coordinator of the ScienceAI initiative, Dr. Rêgo integrates AI-driven methodologies into computational workflows. He has developed impactful tools such as the SimStack workflow framework and digital twins for catalysis and battery modeling, contributing significantly to computational chemistry advancements.
🌍 Impact and Influence
Dr. Rêgo’s impact extends globally, with over 35 scientific publications and numerous contributions to international conferences. His role as a mentor to Ph.D. candidates has resulted in high-impact research published in prestigious journals. His leadership at Matmatch and the ScienceAI initiative has fostered collaboration between theoretical and experimental science, meeting industrial needs while delivering social value. Dr. Rêgo’s innovative frameworks, such as SimStack, have revolutionized workflows in computational chemistry, promoting efficiency and precision in material modeling.
🏆Academic Cites
Dr. Rêgo’s research achievements are reflected in his substantial academic citations, underscoring the significance of his contributions to computational and theoretical chemistry. His widely referenced work on molecular modeling, material science, and digital workflows highlights his influence in advancing the field of computational chemistry.
🌟 Legacy and Future Contributions
Dr. Celso Rêgo’s legacy lies in his ability to harmonize computational methods with real-world applications, pioneering advancements in digital twins and AI-driven research. His future endeavors promise to further the integration of computational and experimental approaches, addressing pressing global challenges in energy, sustainability, and material science. His continued dedication to mentoring, research, and innovation ensures that his contributions to computational chemistry will remain impactful for years to come.
📝Computational Chemistry
Dr. Celso Rêgo’s groundbreaking work in computational chemistry has advanced multiscale modeling and eco-friendly materials. His tools, such as SimStack, and initiatives like ScienceAI highlight his leadership in applying AI to computational chemistry. His legacy in computational chemistry will influence future innovations in material science and beyond.
Notable Publication
📝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
Citations: 86
📝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
Citations: 69
📝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
Citations: 46
📝Multifractality of Brazilian rivers
Authors: CRC Rego, HO Frota, MS Gusmão
Journal: Journal of Hydrology
Year: 2013
Citations: 44
📝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
Citations: 19
📝Bulk Rashba effect splitting and suppression in polymorphs of metal iodine perovskites
Authors: L Octavio de Araujo, FP Sabino, CRC Rego, D Guedes-Sobrinho
Journal: The Journal of Physical Chemistry Letters
Year: 2021
Citations: 15
📝Automated virtual design of organic semiconductors based on metal-organic frameworks
Authors: M Mostaghimi, CRC Rêgo, R Haldar, C Wöll, W Wenzel, M Kozlowska
Journal: Frontiers in Materials
Year: 2022
Citations: 13