Vuyolwethu Tokoyi – Chemical Physics and Physical Chemistry – Best Researcher Award 

Published on by AMO Physics

Ms. Vuyolwethu Tokoyi’s academic journey began with strong roots in the natural sciences, completing her Matric Exemption in 2012 from Templeton High School with key subjects including Mathematics, Physical Sciences, and Life Sciences. Her higher education path advanced through the University of Fort Hare, where she earned a Bachelor of Science in Chemistry and Geology (2013–2015) and later a Bachelor of Chemistry Honours (Cum Laude) in 2016. Her early research focused on transition metal dithiocarbamate complexes, combining elements of Chemical Physics and Physical Chemistry, particularly in the study of molecular structure and bonding through bipyridine adducts. Her consistent academic excellence was recognized with prestigious scholarships, including National Research Foundation (NRF) awards at both Honours and Master’s levels.

💼 Professional Endeavors

Ms. Tokoyi’s career trajectory reflects deep engagement with both academia and applied industry. From 2016 onwards, she served as a Tutor and Laboratory Coordinator at the University of Fort Hare and later at the University of KwaZulu-Natal, co-ordinating undergraduate experiments in Chemical Physics and Physical Chemistry. Her industry experience includes roles as a Sales Technology Chemist at Buckman Laboratories, where she operated water treatment pilot plants and conducted crystallography studies, and as a Research Scientist Intern at the Technology Innovation Agency, specializing in bioprocessing and submerged fermentation. Since May 2023, she has been a Research Assistant at the Institute of Water and Wastewater Technology, DUT, where she handles laboratory systems, nutrient analysis, and quality control. Her technical skills span advanced instrumentation including HPLC-RI, HPLC-DAD, AA, rheometers, and density meters, with broad exposure to ISO standards and SHE protocols.

🔬 Contributions and Research Focus

Ms. Tokoyi’s current Ph.D. research at the Durban University of Technology exemplifies her commitment to sustainable chemistry. Her project explores the Application of ZIF-8/Ionic Liquids for converting glucose extracted from sugarcane bagasse into biochemicals—a study grounded in Chemical Physics and Physical Chemistry, particularly catalysis, molecular interactions, and biomass conversion. Her earlier master’s research investigated antibacterial and anticancer properties of Co(II) and Mn(II) complexes, showcasing her focus on bio-inorganic chemistry and functional molecular design. She has also completed multiple certifications in Quality Assurance, Digital Literacy, and Mushroom Cultivation, reflecting an interdisciplinary and quality-focused approach to scientific inquiry.

🌍 Impact and Influence

Ms. Tokoyi’s influence extends across laboratory coordination, technical mentorship, and environmental research. She is recognized for maintaining high safety standards, implementing GLP protocols, and training new interns and contractors in laboratory best practices. Her proactive role in Chemical Physics and Physical Chemistry research and her capability to translate experimental results into applied industrial knowledge have positioned her as a versatile and impactful scientist. Her receipt of the James Moire Medal (SACI) in 2017 further cements her reputation for scientific excellence within South Africa’s academic and research community.

🏆Academic Cites

While still emerging as a scholar, Ms. Tokoyi’s research in Chemical Physics and Physical Chemistry is gaining traction, particularly through her postgraduate research outputs related to metal complexes and biomass conversion. Her reports, SOPs, and laboratory documentation reflect a meticulous and scientific approach that contributes to reproducibility and data integrity. Her ongoing Ph.D. is expected to yield peer-reviewed publications with significant academic and industrial relevance, particularly in the fields of catalysis and green chemistry.

🌟 Legacy and Future Contributions

Ms. Vuyolwethu Tokoyi’s future in research and applied science is promising. Her career goal appears focused on bridging the gap between academic research and industry applications, especially in green chemistry, waste valorization, and bioactive compound synthesis. Through her background in Chemical Physics and Physical Chemistry, she is positioned to contribute to energy-efficient reaction systems, sustainable production methodologies, and interdisciplinary scientific education. Her commitment to mentorship, quality assurance, and innovation points toward a lasting legacy in both academic and technological domains.

📘Chemical Physics and Physical Chemistry

Ms. Tokoyi’s academic and professional work has consistently reflected core principles of Chemical Physics and Physical Chemistry, from her studies on metal complexes and catalysis to her bio-conversion research. Her understanding of reaction mechanisms, instrumentation, and physical properties of matter is embedded in Chemical Physics and Physical Chemistry, and she continues to leverage these principles in sustainable chemistry research. Her future promises deeper exploration and impactful discoveries in Chemical Physics and Physical Chemistry.

✍️ Notable Publication

1️⃣ Ferrocene-Based Bimetallic MOF Beads as Bifunctional Dye Scavenging and Degrading Materials

Journal: Chemical Engineering Transactions

Year: 2024

Citations: 0

Celso Rêgo – Computational Chemistry – Best Innovation Award

Published 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