A.B. Nalbandyan Institute of Chemical Physics, National Academy of Sciences | Armenia
Dr. Sadegh Kaviani is an accomplished computational chemist and postdoctoral researcher at the A.B. Nalbandyan Institute of Chemical Physics, National Academy of Sciences of Armenia. His research expertise lies in computational materials science, where he employs density functional theory (DFT), molecular dynamics (MD), and machine learning (ML) to explore, predict, and optimize advanced nanomaterials for energy storage, catalysis, and solar energy conversion. With a strong interdisciplinary background, he bridges theoretical modeling with practical material applications aimed at addressing the world’s growing energy and environmental challenges. Dr. Kaviani earned his Ph.D. in Physical Chemistry and has previously worked as a postdoctoral researcher at Kazan Federal University (Russia), contributing to pioneering studies on solid-state and hybrid electrolytes. His current work at the National Academy of Sciences of Armenia focuses on solid polymer electrolytes, covalent organic frameworks (COFs), perovskite solar cells, and ionic liquids, integrating AI-based predictive tools to design efficient and sustainable energy materials. Throughout his career, Dr. Kaviani has demonstrated outstanding research productivity and impact. He has authored or co-authored over 64 peer-reviewed journal publications in high-impact international journals indexed in SCI, Scopus, and Web of Science. His scholarly work has attracted more than 1,000 citations, achieving an h-index of 18 and an i10-index of 49 (as per Google Scholar). This citation record reflects both the quality and global relevance of his contributions to computational chemistry and materials science. He has also published one book (ISBN-registered) that synthesizes theoretical advances in the modeling of functional materials for energy applications. Dr. Kaviani’s research portfolio includes three major completed and ongoing projects, focusing on the atomistic understanding of ion transport, interfacial stability, and energy conversion mechanisms. His innovative studies on COF-based polymer electrolytes and ionic-liquid-assisted perovskite interfaces have opened new pathways for the design of high-performance batteries and solar devices. His integrative modeling approach has set new standards for computational evaluation of hybrid materials, combining quantum chemistry with data-driven optimization. Beyond research, Dr. Kaviani actively contributes to the scientific community as an Editorial Board Member for Theoretical Physics and Quantum Mechanics (Hill Publishing) and as a peer reviewer for more than 45 international journals, having completed over 150 reviews. He also collaborates internationally with researchers from China, India, Mexico, and South Africa, promoting global scientific exchange. A passionate advocate for computational innovation in sustainable technologies, Dr. Sadegh Kaviani stands out as a researcher whose academic excellence, integrity, and innovation continue to influence the next generation of material scientists. His record of productivity, international collaboration, and scientific service makes him a deserving nominee for the Best Researcher Award under the International Research Awards 2025.
Featured Publications
Kaviani, S. (2025). Covalent organic framework-based solid polymer electrolytes for metal-ion batteries: Pioneering the future of DFT, MD, and ML techniques. Energy Storage Materials. https://doi.org/10.1016/j.ensm.2025.104671
Kaviani, S. (2025). Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight. Colloids and Surfaces A: Physicochemical and Engineering Aspects. https://doi.org/10.1016/j.colsurfa.2024.135752
Kaviani, S. (2025). A DFT study on an 18-crown-6-like-N8 structure as a material for metal ion storage: Stability and performance. Sustainable Energy & Fuels. https://doi.org/10.1039/D5SE00333D
Kaviani, S. (2025). Improving excited-state dynamic properties with the help of metalide character and excess electrons: Earlier transition-metal pairing with superalkali clusters. New Journal of Chemistry. https://doi.org/10.1039/D5NJ00827A
Kaviani, S. (2025). Stacking interactions in stabilizing supramolecular assembly of M[9C]₂M complexes: Dynamic stability with remarkable nonlinear optical features. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D4CP04052J
Kaviani, S. (2024). A DFT modeling of 4-cyclohexene-1,3-dione embedded in covalent triazine framework as a stable anode material for Li-ion batteries. Materials Chemistry and Physics. https://doi.org/10.1016/j.matchemphys.2024.129592
Kaviani, S. (2024). A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries. Journal of Power Sources. https://doi.org/10.1016/j.jpowsour.2024.234425
Kaviani, S. (2022). First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery. Materials Chemistry and Physics. https://doi.org/10.1016/j.matchemphys.2021.125375