Tianyuan Xiao | Chemistry | Best Researcher Award

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Prof. Tianyuan Xiao | Chemistry | Best Researcher Award

Qiqihar University | China

Prof. Tianyuan Xiao is a distinguished researcher with a strong record of contributions to materials chemistry and sustainable energy research, having published 32 scientific documents that have garnered 247 citations , reflecting an h-index of 9. His research primarily explores deep eutectic solvents (DES), lignin nanoparticles, covalent adaptive networks, flame retardant materials, and lignin-based adhesive hydrogels, with an additional focus on density functional theory (DFT) for molecular modeling and analysis. Prof. Xiao’s studies are driven by the pursuit of sustainable and high-performance materials derived from lignocellulosic biomass. His recent influential works include “Recent Progress in Deep Eutectic Solvent (DES) Fractionation of Lignocellulosic Components: A Review” published in Renewable and Sustainable Energy Reviews and “Cracking Aryl Ether Bonds of Lignin by Gamma-Valerolactone (GVL) in Coordination with Acid Lithium Bromide Molten Salt System” in the International Journal of Biological Macromolecules. Through his research, Prof. Xiao has significantly advanced understanding of biomass valorization, solvent design, and green chemistry, offering novel insights into environmentally friendly processes for energy and materials innovation.

Profile : Scopus

Featured Publications

Xiao, T., Song, J., Jia, W., Sun, Y., Guo, Y., Fatehi, P., & Shi, H. (2025). Cracking aryl ether bonds of lignin by γ-valerolactone (GVL) in coordination with acid lithium bromide molten salt system. International Journal of Biological Macromolecules, 309(Part 1), 142643.

Xiao, T., Hou, M., Guo, X., Cao, X., Li, C., Zhang, Q., Jia, W., Sun, Y., Guo, Y., & Shi, H. (2024). Recent progress in deep eutectic solvent (DES) fractionation of lignocellulosic components: A review. Renewable and Sustainable Energy Reviews, 192, 114243.

Aya Chelh | Energy | Best Researcher Award

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Dr. Aya Chelh | Energy | Best Researcher Award

Mohammed V University | Morocco

Dr. Aya Chelh is a PhD candidate in Materials Science at University Mohammed V, Rabat, specializing in first-principles computational modeling with expertise in density functional theory (DFT). Her research focuses on investigating structural, electronic, optical, thermoelectric, and hydrogen storage properties of advanced materials, with applications in photovoltaics, spintronics, and sustainable energy technologies. She has contributed significantly to the field through publications in reputed journals such as International Journal of Computational Materials Science and Engineering, Journal of Physics and Chemistry of Solids, Solid State Communications, and Advanced Theory and Simulations. Her studies provide valuable insights into optoelectronic, photocatalytic, and thermodynamic behaviors of perovskites, phosphides, and doped oxides, contributing to renewable energy innovations. With presentations at national and international conferences, Dr. Chelh has actively disseminated her findings to the academic community. She has authored six peer-reviewed journal articles, garnering 25 citations, with an h-index of 3, reflecting the growing impact of her research in computational materials science. Beyond her academic achievements, she has also collaborated on interdisciplinary projects bridging theoretical modeling with experimental synthesis and characterization. Through her innovative work, Dr. Chelh continues to advance sustainable materials design, supporting the global shift toward renewable energy and environmentally friendly technologies.

Profiles : Orcid | Google Scholar

Featured Publications

"DFT investigation of the structural, optoelectronic, thermoelectric, and thermodynamic properties of metal phosphides MP2 (M= Co, Rh, and Ir)"

"First-principles calculations to investigate photovoltaic, photocatalytic, and spintronic properties of Fe-doped and alloyed MgSiO3 perovskite"

"Ab-initio study of the structural, electronic, optical, and thermoelectric properties of chalcogenide-doped Sr2UZnO6"

"First-Principles Study of the Stability, Physical Properties, and Molecular Dynamics in KSrZH6 (Z= Rh, Ir) for Hydrogen Storage Applications"

"Impact of complete sulfur substitution by selenium and tellurium on the structural, electronic, optical, and photocatalytic properties of CaAl2S4: A DFT investigation"

"Compressive strain effects on the photocatalytic and optoelectronic properties of CsInBr3 for efficient hydrogen production: A DFT study"

Hasnia Abdeldjebar | Chemistry | Best Research Article Award

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Dr. Hasnia Abdeldjebar | Chemistry | Best Research Article Award

Scientific and Technical Research Centre in Physico-chemical Analysis (C.R.A.P.C) | Algeria

Author Profile

Scopus

Orcid

Google Scholar

📚 Early Academic Pursuits

Dr. Abdeldjebar’s academic journey began at the University of Science and Technology Houari Boumediene (USTHB) in Algiers, where she completed her Bachelor's, Master's, and Ph.D. in Medicinal Chemistry. Her Ph.D. research bridged theory and practice, investigating the reactivity of bioactive compounds and their interaction with biological targets — laying a solid foundation for her scientific career.

🧪 Professional Endeavors

Since 2019, she has served as a Permanent Researcher at CRAPC, Bou-Ismaïl, where she delves into quantum chemical simulations and material modeling. She applies a multifaceted approach involving DFT, IRC path tracking, docking simulations, and spectroscopy to study polymers, biomolecules, MOFs, and optoelectronic materials. Her research is deeply rooted in scientific precision and innovation.

🔬 Contributions and Research Focus

Dr. Abdeldjebar’s work revolves around:

🎯 Chemical Reactivity — including DFT analysis, Fukui functions, and NBO
⚙️ Reaction Mechanisms — modeling transition states and energy profiles
🧬 Medicinal Chemistry — using QSAR, docking, and ADMET predictions for drug design
⚗️ Nanomaterials & Polymers — studying structural-electronic relationships and stability
🔗 Organometallic Complexes — evaluating charge transfer and catalytic potential

Her ability to blend theoretical chemistry with computational and experimental tools has made significant contributions across chemistry, biophysics, and pharmaceutical science.

🏆 Accolades and Recognition

Dr. Abdeldjebar has authored numerous high-impact publications in journals such as New Journal of Chemistry, Superlattices and Microstructures, Journal of Molecular Structure, and Progress in Reaction Kinetics and Mechanism. Her contributions to SARS-CoV-2 inhibitor modeling and anti-cancer drug discovery have garnered international recognition. In 2025, she was appointed as a Reviewer for the Journal of Molecular Structure, reflecting her stature in the global research community.

🌍 Impact and Influence

Her research has impacted drug development, nanotechnology, and sustainable materials, with practical applications in healthcare, energy, and environmental science. Dr. Abdeldjebar has collaborated with scientists across Europe and Africa, pushing the boundaries of computational modeling and molecular innovation. Her contributions during the pandemic, especially on viral protease inhibition, exemplify science in service of humanity.

🌱 Legacy and Future Contributions

As she continues to bridge the worlds of chemistry, materials science, and biomedicine, Dr. Hasnia Abdeldjebar is poised to leave a lasting legacy. Her future work aims to explore AI-assisted molecular discovery, smart materials, and multi-target drug design, ensuring her contributions continue to benefit society, science, and education.

Publications

📄 Novel Small Molecule Derived from Hydroxy Naphthaldhyde as Potential Anti-Leukemia Agents: Spectroscopic, DFT, Docking Molecular and ADME/T Investigations
Authors: Chafia Ait Ramdane-Terbouche, Hasnia Abdeldjebar, Achour Terbouche, Houria Lakhdari, Khaled Ait Ramdane
Journal: Polycyclic Aromatic Compounds
Year: 2024

📄 Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease
Author: Hasnia Abdeldjebar
Journal: French-Ukrainian Journal of Chemistry
Year: 2022

📄 Exploring Schiff Base Ligand Inhibitor for Cancer and Neurological Cells, Viruses and Bacteria Receptors by Homology Modeling and Molecular Docking
Author: Hasnia Abdeldjebar
Journal: Computational Toxicology
Year: 2022

📄 Crystal Structure, Hirshfeld Surface and Reactivity of Novel Ligand-L<sub>AT1</sub> Derived from Dehydroacetic Acid: Intermolecular Interactions with SARS-CoV-2/Main Protease
Author: Hasnia Abdeldjebar
Journal: Molecular Crystals and Liquid Crystals
Year: 2021

📄 Crystal Structure, Chemical Reactivity, Kinetic and Thermodynamic Studies of New Ligand Derived from 4-Hydroxycoumarin: Interaction with SARS-CoV-2
Author: Hasnia Abdeldjebar
Journal: Journal of Molecular Structure
Year: 2020