Celso Rêgo – Computational Chemistry – Best Innovation Award

Posted on by AMO Physics

Dr. Celso Rêgo - Computational Chemistry - Best Innovation Award 

Karlsruher Institut für Technologie - Germany 

Author Profile

Google Scholar

Scopus

🎓 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

Himanshu Arora | Computational Chemistry | Best Researcher Award

Posted on by AMO Physics

Dr. Himanshu Arora | Computational Chemistry | Best Researcher Award

University of Allahabad | India

 

 

AUTHOR PROFILE

Scopus

EARLY ACADEMIC PURSUITS

Dr. Himanshu Arora's academic journey began with a solid foundation in Chemistry. Graduating from St. Stephens College, Delhi University, with a B.Sc. in Chemistry in 2002, he showcased exceptional dedication and competence. This was followed by an M.Sc. in Chemistry from the Indian Institute of Technology Delhi, where he continued to excel, laying the groundwork for his future endeavors. His pursuit of knowledge led him to pursue a Ph.D. in Chemistry at the prestigious Indian Institute of Technology Kanpur under the guidance of Prof. R. N. Mukherjee, where he delved deep into the intricacies of molecular magnetism and the electronic structure of radical complexes.

PROFESSIONAL ENDEAVORS

Dr. Arora's professional journey has been marked by a commitment to excellence in both research and academia. Following his Ph.D., he gained valuable postdoctoral research experience at renowned institutions such as Bar Ilan University, Israel, and CNRS, France. During this time, he further honed his expertise in molecular magnetism and advanced synthetic techniques, contributing significantly to the scientific community. Dr. Arora's teaching career began in 2004 as a Teaching Assistant at the Indian Institute of Technology Kanpur, where he assisted in undergraduate lab courses. Since then, he has held teaching positions at various institutions, including the University of Allahabad, GD Goenka University, and Galgotias University, where he has imparted knowledge and inspired young minds in the field of Chemistry,Computational Chemistry .

CONTRIBUTIONS AND RESEARCH FOCUS ON COMPUTATIONAL CHEMISTRY

Dr. Arora's research interests lie at the intersection of chemistry and physics, focusing on the characterization and synthesis of organic ligands and their interactions with metal ions to isolate complexes with intriguing properties. His work in molecular magnetism has contributed to a deeper understanding of the chemistry underlying magnetic systems and the electronic structure of radical complexes. Through his research, Dr. Arora has made significant contributions to the field, Computational Chemistry pushing the boundaries of knowledge and paving the way for future advancements in molecular magnetism.

ACCOLADES AND RECOGNITION

Dr. Arora's contributions to the scientific community have been recognized with several awards and scholarships, including the Junior and Senior Research Fellowships (JRF/SRF) from the Council of Scientific and Industrial Research (CSIR), New Delhi, India. His impressive performance in the Graduate Aptitude Test in Engineering (GATE) further underscores his academic prowess and dedication to excellence.

IMPACT AND INFLUENCE

Dr. Arora's research and teaching endeavors have left a lasting impact on the academic community. Through his mentorship and guidance, he has inspired countless students to pursue careers in science and research. His contributions to molecular magnetism have not only advanced scientific knowledge but also hold the potential to drive innovations in various sectors, including materials science and nanotechnology.

LEGACY AND FUTURE CONTRIBUTIONS

As Dr. Arora continues his academic journey, his legacy of excellence and innovation in molecular magnetism will endure. His future contributions are poised to further enrich the scientific community, with a focus on interdisciplinary research, collaboration, and the translation of fundamental discoveries into real-world applications. By nurturing the next generation of scientists and pushing the boundaries of scientific knowledge, Dr. Arora's legacy will continue to shape the landscape of molecular magnetism for years to come.

NOTABLE  PUBLICATION

Thyme-licorice nanoemulsion for anthracnose management in Capsicum annuum L. and life cycle assessment of its production  February 2024

Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental InsightsJanuary 2024

Synthesis, Characterization and Antibacterial Investigation of Mononuclear Copper (II) Complexes of Amine-phenolate Based Ligands  February 2023