Tag: Multiscale Modeling

🎓 Early Academic Pursuits

Dr. Singh’s academic journey began with a B.Tech. (Honors) in Metallurgical and Materials Engineering from IIT Kharagpur, where she earned multiple academic awards and graduated with a departmental silver medal. She pursued graduate studies at Cornell University, receiving both M.S. and Ph.D. degrees in Materials Science and Engineering, with a minor in Applied Physics. Under the guidance of Prof. Richard G. Hennig, her doctoral work focused on theoretical materials design. Her education was supported by prestigious fellowships including the McMullen Fellowship and Dow Chemical Fellowship, laying a strong foundation for her future research career.

💼 Professional Endeavors

Dr. Singh’s professional experience spans national labs and academia. Following her Ph.D., she held postdoctoral appointments at the National Institute of Standards and Technology (NIST) and Lawrence Berkeley National Lab (LBNL), collaborating with leaders like Dr. Francesca Tavazza and Prof. Kristin Persson. Since 2018, she has been a faculty member at ASU, where she also contributes as a graduate mentor and research leader. Beyond teaching and research, she serves on editorial boards, national committees, and plays an active role in shaping research programs in the DOE Energy Frontier Research Center and TMS divisions.

🔬 Contributions and Research Focus

Dr. Singh specializes in computational materials discovery, leveraging density functional theory (DFT), GW-BSE methods, and machine learning to uncover materials for photocatalysis, solar energy, and 2D electronics. She has developed high-throughput workflows like pyGWBSE, enabling scalable simulations for optoelectronic properties. Her notable contributions include predictive models for nanoscroll formation, ultra-wide band gap semiconductors, and surface film protectiveness. She is a pioneer in integrating AI techniques with first-principles simulations, pushing the boundaries of how materials are discovered and optimized for real-world applications, with her work often featured in high-impact journals like npj Computational Materials and Advanced Functional Materials.

🌍 Impact and Influence

With over 4,300 citations, an h-index of 25, and continuous recognition in global venues, Dr. Singh’s influence is widespread. Her research has made foundational contributions to photocatalytic energy materials, grain boundary physics, and 2D nanomaterials. She has mentored students who have gone on to win prestigious poster and research awards, reflecting her impact as an educator and scientist. Invited to give keynote speeches and colloquia across institutions, from Caltech to international webinars, she is recognized as a thought leader in her field. She plays a key role in shaping policy and research strategy through MaRDA, DOE, and TMS platforms.

📊 Academic Cites

Dr. Singh’s work has been published in top-tier journals like npj 2D Materials & Applications, Nano Letters, and Annual Review of Condensed Matter Physics. Her publications are frequently cited, reflecting both depth and breadth of research impact across fields including computational materials science, nanotechnology, and machine learning in physics. Her most cited works address CO₂ reduction photocatalysts, vibrational EELS theory, and strain-induced nanoscrolls. As of March 2025, her Google Scholar profile records 4,396 citations, a 25 h-index, and 35 i10-index, a clear testament to the lasting relevance and utility of her contributions in cutting-edge research.

🧪 Research Skills

Dr. Singh brings expertise in first-principles simulations, high-throughput computing, and machine learning for materials design. She has built custom computational workflows like pyGWBSE and developed data-driven algorithms for stability and performance prediction. Her skillset includes GW-BSE optical simulations, phonon and defect state analysis, and interface science. She collaborates with both theory and experiment teams, enhancing the real-world applicability of her computational models. Proficient in Python, VASP, Quantum ESPRESSO, and emerging AI frameworks, her skills position her at the frontier of materials informatics, enabling novel discoveries in photocatalysis, electronics, and energy storage.

👩‍🏫 Teaching Experience

As an Assistant Professor at ASU, Dr. Singh has taught and mentored students in Physics and Materials Science, often integrating cutting-edge research topics into her coursework. Her mentorship has led to student-led publications, poster awards, and graduate research accolades. She actively supervises Ph.D. students, guiding them through interdisciplinary research spanning condensed matter physics, AI in materials, and 2D materials design. Beyond classroom teaching, she regularly delivers technical workshops, participates in graduate admissions, and contributes to curriculum development. Her commitment to fostering the next generation of scientists is evident in her consistent student-centered approach.

🏆 Awards and Honors

Dr. Singh has earned numerous national and institutional accolades, including the 2023 DOE Early Career Research Award, the 2024 TMS Young Leaders Professional Development Award, and several graduate fellowships from Cornell and Dow Chemical. She has been recognized for her contributions to women in applied physics, being featured in special issues and highlighted by AIP. Her students have also received competitive honors, reflecting her impact as a mentor. These awards underscore her leadership, innovation, and dedication to excellence in research and education, solidifying her status as a standout researcher in materials physics and computational science.

🔮 Legacy and Future Contributions

Dr. Singh is on a trajectory to become a defining voice in AI-enabled materials design and computational physics. Her legacy will likely include tools and frameworks that democratize high-performance computing for materials discovery. As she continues to shape research agendas at DOE centers and through editorial influence, her work will foster sustainable energy solutions, new semiconductor technologies, and broader STEM participation. With a proven record of mentoring, publishing, and innovating, Dr. Singh is building a future where data, physics, and computation converge to revolutionize how materials power the world.

Top Noted Publications

Many-body physics and machine learning enabled discovery of promising solar materials

Authors: T. Biswas, A. Gupta, and A. K. Singh*
Journal: RSC Advances
Year: 2025

Predicting the structure and stability of oxide nanoscrolls from dichalcogenide precursors

Authors: A. Gupta, and A. K. Singh*
Journal: APL Materials
Year: 2025

Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries

Authors: B. Haas, T. M. Boland, C. Elsasser, A. K. Singh, K. March, J. Barthel, C. T. Koch, and P. Rez
Journal: Nano Letters
Year: 2023

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Authors: R. Gorelik, and A. K. Singh*
Journal: npj Materials Degradation
Year: 2023

pyGWBSE: A High Throughput Workflow Package for GW-BSE Calculations

Authors: T. Biswas, and A. K. Singh*
Journal: npj Computational Materials
Year: 2023

Mohammed A. Al-Seady | Computational Methods | Best Researcher Award

Posted on 09/06/2025 by High Energy Physics

Dr. Mohammed A. Al-Seady | Computational Methods | Best Researcher Award

PhD Student at University of Szeged/College of Science and Informatics | Hungary

Mohammed A. Al-Seady is a passionate and emerging materials scientist and computational physicist from Iraq, currently pursuing his PhD in Physics at the University of Szeged, Hungary. He serves as a researcher at the Center for Environmental Research and Studies, University of Babylon. With a Master’s degree in Molecular Sciences focusing on graphene-based materials, Al-Seady is deeply committed to advanced research in two-dimensional nanomaterials, renewable energy applications, and environmental remediation. He has authored 16 peer-reviewed articles, demonstrating his dedication to addressing critical scientific and global sustainability challenges through computational modeling and simulation techniques.

Profile

🎓 Early Academic Pursuits

Mohammed A. Al-Seady began his academic journey at the University of Babylon, where he earned his B.Sc. and M.Sc. degrees in Physics in 2015. His early fascination with nanostructures and materials science, particularly graphene, inspired him to specialize in Molecular Sciences. His academic performance and enthusiasm for scientific inquiry distinguished him early, earning him opportunities to work closely with faculty on graphene synthesis, material characterization, and fundamental physics modeling. These formative years laid a strong theoretical and experimental foundation for his future contributions in nanotechnology and computational materials physics.

💼 Professional Endeavors

Professionally, Al-Seady has held the position of Researcher at the Center for Environmental Research and Studies, University of Babylon, contributing to key environmental technology projects. Simultaneously, he is advancing his doctoral studies in Physics at the University of Szeged in Hungary. His professional path reflects a commitment to international academic collaboration, research excellence, and scientific development across both Iraq and Europe. By balancing his roles in academic research and higher education, he is establishing himself as a versatile scientist working on the intersection of theoretical physics, materials engineering, and green technology innovation.

🔬 Contributions and Research Focus

Mohammed’s research centers on two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN), with applied work in photovoltaics, ionic batteries, dye-sensitized solar cells (DSSCs), and gas adsorption. His work uses computational modeling tools like Gaussian09, Quantum ESPRESSO, and Materials Studio to simulate and optimize the performance of nanostructured materials. By focusing on environmental and energy applications, he contributes solutions to pollution control, energy storage, and solar energy harvesting, creating a bridge between theoretical studies and real-world environmental impact.

🌍 Impact and Influence

With 16 peer-reviewed publications, Mohammed A. Al-Seady’s research is gaining traction in the fields of computational nanomaterials, sustainable energy, and environmental technology. His interdisciplinary work helps shape the scientific discourse on the use of 2D materials in renewable energy and remediation systems. His involvement in both local research institutions and European academic networks demonstrates his ability to act as a scientific connector. Through his publications and collaborations, he is building an international research footprint and influencing future studies on green nanotechnology and computational simulations.

📚 Academic Citations

Al-Seady’s publications are indexed on Scopus and ResearchGate, reflecting a growing citation count and peer engagement. His Scopus author ID (57223213775) shows his inclusion in global citation networks, ensuring the visibility of his contributions to the academic community. Though still in the early stages of his research career, the consistent quality and relevance of his work are leading to increased citations in journals focusing on nanomaterials, computational physics, and clean energy. His scholarship is steadily building a reputation for rigor and applicability.

🧠 Research Skills

Mohammed has developed a robust technical skill set essential for advanced materials research. His proficiency in Python and C programming supports his work in numerical modeling and simulations, while tools like Quantum ESPRESSO and Gaussian09 enable him to perform high-accuracy density functional theory (DFT) calculations. His expertise extends to scientific writing, data interpretation, and computational analysis, making him an asset in both independent and collaborative projects. These skills allow him to design, model, and optimize novel nanomaterials for a wide range of energy and environmental applications.

👨‍🏫 Teaching Experience

While his profile emphasizes research, Mohammed has contributed to educational activities at the University of Babylon, supporting physics coursework and helping students understand quantum mechanics, computational modeling, and material science concepts. He has supervised undergraduate lab sessions and provided technical mentoring to research interns working on nanotechnology-related projects. His ability to translate complex scientific ideas into accessible educational content highlights his strength as an emerging educator. As he progresses in his career, his teaching contributions are expected to expand alongside his research output.

🔮 Legacy and Future Contributions

Mohammed A. Al-Seady is on a promising trajectory toward becoming a leading figure in computational materials science. His ongoing work aims to push the boundaries of 2D material applications for clean energy, sustainability, and pollution mitigation. With plans to broaden his research collaborations, mentor the next generation of scientists, and contribute to global scientific innovation, Mohammed’s legacy will likely include transformative contributions to green nanotechnology. As his career matures, he is expected to play a pivotal role in shaping scientific solutions for environmental and energy crises worldwide.

Top Noted Publications

Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design

Authors: Mohammed A. Al-Seady, Hayder M. Abduljalil, Hussein Hakim Abed, Mudar A. Abdullsatar, Rajaa K. Mohammad, Saif M. Hassan, Osamah J. Al-sareji, Mousumi Upadhyay Kahaly
Journal: Structural Chemistry
Year: 2024

Ethanol properties effects on its reaction with Mo-doped SnO₂ clusters: A gas sensor model

Authors: Mudar Ahmed Abdulsattar, Rashid Hashim Jabbar, Mohammed A. Al-Seady
Journal: Results in Surfaces and Interfaces
Year: 2024

Investigation of Nitrogen Dioxide Gas Sensing Characteristics in Boron Nitride and Aluminum Nitride Nanoribbons: A First Principles Study

Authors: Mohammed A. Al-Seady
Journal: Library Progress International
Year: 2024

Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO₃ clusters: A transition state theory study

Authors: Mudar Ahmed Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed, Mohammed A. Al‑Seady
Journal: Journal of Molecular Modeling
Year: 2024

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations

Authors: S.A.A. Alsaati, Rabab Saadoon Abdoon, Eman Hamid Hussein, Hayder M. Abduljalil, Rajaa K. Mohammad, Mohammed A. Al-Seady, Ansaf N. Jasim, Noor Al-Huda Saleh, Lynet Allan
Journal: Journal of Molecular Modeling
Year: 2024

Xiang-Gui Li | Computational Methods | Best Researcher Award

Posted on 23/04/2025 by High Energy Physics

Prof. Xiang-Gui Li | Computational Methods | Best Researcher Award

Chair Professor at Beijing Information Science and Technology University | China

Li Xiang-Gui is a distinguished academic and researcher in computational and applied physics, currently serving as a Chair Professor at the School of Applied Science, Beijing Information Science and Technology University. With over three decades of experience, he is known for his influential work in quantum physics, numerical analysis, and hydrodynamic simulation, underpinned by a deep mathematical foundation.

Profile

🎓 Early Academic Pursuits

Dr. Li began his academic journey with a B.S. and M.S. in Applied Mathematics from the Beijing Institute of Technology, graduating with distinction. His strong interest in mathematical modeling and physical systems led him to pursue a Ph.D. at the Chinese Academy of Engineering and Physics, specializing in Applied Physics and Computational Mathematics—a critical step that shaped his interdisciplinary approach to research.

🧑‍🔬 Professional Endeavors

Dr. Li’s career spans prestigious institutions and vital academic roles. From 1989 to 2004, he worked as a Lecturer and Associate Professor at the University of Petroleum, followed by his role as Associate Professor at Beijing Information Technology Institute. Since 2004, he has been with Beijing Information Science and Technology University, where he served as Professor, Dean, and now as Chair Professor, contributing to both academic development and institutional growth.

🔬 Contributions and Research Focus

Dr. Li’s research covers a broad spectrum including computational physics, quantum theory, numerical simulations, and hydrodynamics. His work often bridges theoretical modeling and real-world applications, notably in fields involving complex physical systems and energy research. His expertise in numerical analysis plays a vital role in solving high-dimensional, non-linear physical problems through computational approaches.

🌍 Impact and Influence

With a career deeply rooted in education, leadership, and advanced research, Dr. Li has influenced numerous students, academic programs, and scientific advancements. His work has applications in petroleum research, defense simulations, and quantum mechanics, impacting both academia and industry. His long tenure as a dean and academic leader illustrates his capability to shape research culture and foster innovation.

📚 Academic Cites and Recognition

Though specific citation metrics are not listed, Dr. Li’s national recognition, such as the Third Prize for Outstanding Research from the National Petroleum Corporation of China (1998), attests to the quality and societal impact of his research. His Ph.D. from a top-tier national research academy further adds to his credibility as a leading scientist in his field.

🧪 Research Skills

Dr. Li possesses deep expertise in computational modeling, quantum simulation, numerical methods and algorithms, and hydrodynamic code development. These advanced skills empower him to address multi-scale and multi-physics problems across both academic and applied research environments. By leveraging his strong foundation in mathematics, he effectively utilizes it as a powerful tool for scientific discovery, enabling precise simulation and analysis of complex physical systems.

👨‍🏫 Teaching Experience

Over his long academic career, Dr. Li has mentored numerous undergraduate, postgraduate, and doctoral students. His contributions as a professor and former dean reflect his dedication to education, curriculum development, and academic mentorship in the fields of applied mathematics and physics.

🏅 Awards and Honors

Dr. Li was awarded the Third Prize for Outstanding Research by the National Petroleum Corporation of China in 1998, a recognition of his exceptional research contributions with practical industrial value. This award marks him as a nationally recognized expert in simulation-based research.

🌟 Legacy and Future Contributions

As a Chair Professor and senior academic leader, Dr. Li is expected to continue shaping the future of computational physics and scientific education in China. With his deep foundation in theory and extensive experience, his legacy lies not only in his research output, but also in his institutional leadership and mentorship of the next generation of scientists.

Publications Top Notes

The Energy-Diminishing Weak Galerkin Finite Element Method for the Computation of Ground State and Excited States in Bose-Einstein Condensates

Authors: L. Yang, X. Li (Xianggui Li), W. Yan, R. Zhang
Journal: Journal of Computational Physics
Year: 2025

High-Order Numerical Methods with Mass and Energy Conservation for Spin–Orbit-Coupled Bose–Einstein Condensates

Authors: Xiang-Gui Li, Shu-Cun Li
Journal: International Journal of Computer Mathematics
Year: 2021

High-Order Conservative Schemes for the Nonlinear Dirac Equation

Authors: Shu-Cun Li, Xiang-Gui Li
Journal: International Journal of Computer Mathematics
Year: 2020

Self-Organization of Ultra-Thin Uranium Film

Authors: X. Li, S. Li, M. Li, M. Zhou, F. Zheng, P. Zhang
Journal: Physics Letters A: General, Atomic and Solid State Physics
Year: 2019

High-Order Compact Methods for the Nonlinear Dirac Equation

Authors: S.-C. Li, X.-G. Li
Journal: Computational and Applied Mathematics
Year: 2018

Muhammad Yar Khan | Computational Methods | Best Researcher Award

Posted on 24/03/2025 by High Energy Physics

Assoc. Prof. Dr. Muhammad Yar Khan | Computational Methods | Best Researcher Award

Associate Professor at Qilu institute of Technology | China

Dr. Hafiz Muhammad Yar Khan is an accomplished Materials Scientist and Associate Professor in Physics, with an extensive background in Density Functional Theory (DFT) Materials Modeling. He completed his Ph.D. in Materials Science Engineering at Zhejiang University, China (2023), which is ranked 41st in the QS World University Rankings (2022). His research is focused on novel 2D materials, energy storage materials, and the optical and magnetic properties of advanced materials, with significant contributions to the fields of spintronics, energy storage, and 2D magnetic materials.

Profile

Early Academic Pursuits 🎓

Dr. Khan’s academic journey began with a Master of Science in Physics (M. Phil) from Hazara University Mansehra, Pakistan, in 2011, where he developed his passion for solid-state physics and computational material science. His dissertation focused on the first-principles study of perovskite-type oxides, laying the foundation for his later work in computational materials research. His focus on quantum mechanics, electrodynamics, and applied research techniques during his M.S. equipped him with a solid theoretical and experimental base.

Professional Endeavors 💼

Dr. Khan has held various teaching and administrative roles across prominent institutions in both Pakistan and China. His career includes serving as Lecturer in Physics at Kohat University of Science and Technology and The University of Haripur, Pakistan. His current position as Associate Professor at Qilu Institute of Technology, China, reflects his rising prominence in academia. Dr. Khan has also contributed to academic committees, such as being a member of the Academic Council at Kohat University and organizing events like sports day and international cultural day, showing his leadership in academic and extracurricular spheres.

Contributions and Research Focus 🔬

Dr. Khan’s research spans several cutting-edge areas in materials science. His Ph.D. dissertation on “First-Principles Study of Tuning Magnetic and Optical Properties of Novel 2D-Materials” focuses on materials such as transition metal carbon trichalcogenides and 2D magnetic materials. He has also explored energy storage technologies, such as Na and Li-ion batteries, providing insights into anode and cathode materials. His work also delves into optoelectronics and spintronics devices, underscoring his interdisciplinary approach.

Notable research topics include:

Magnetic and optical properties of 2D materials.
Energy storage materials (batteries, cathodes, and anodes).
Spintronics and optoelectronics for device applications.

Impact and Influence 🌍

Dr. Khan’s research has had significant implications in both academia and industry, especially in 2D materials and energy storage technologies. His publications in prestigious journals like Journal of Superconductivity and Novel Magnetism, Physics Letter A, and Nanoscale demonstrate his ability to contribute to high-impact research. His work is highly regarded in the scientific community, and he has collaborated with leading universities and institutions such as the New Jersey Institute of Technology (NJIT), Quaid-i-Azam University, University of Ulsan, and King Saud University.

His influence extends beyond materials science into academic collaboration, where he serves as a bridge between global research hubs in Pakistan, China, South Korea, and Saudi Arabia.

Research Skills 🧠

Dr. Khan is proficient in various computational software critical to materials science research, including:

WIEN2K
VASP
FLAPW

His ability to independently formulate research questions, conduct empirical research, and analyze data systematically has been key to his success. His first-principles approach has made him a leading figure in DFT-based materials modeling and theoretical materials science.

Teaching Experience 🍎

Dr. Khan has taught a variety of physics courses at undergraduate and postgraduate levels. He has mentored students in subjects such as Quantum Mechanics, Solid-State Physics, and Electrodynamics. He has also demonstrated his administrative skills in his role as Assistant Manager ORIC and member of the departmental admission committee, helping shape the academic landscape at institutions like Kohat University of Science and Technology and The University of Haripur. His teaching philosophy emphasizes the importance of research-driven education, encouraging students to engage with cutting-edge topics in material science and computational physics.

Awards and Honors 🏅

Dr. Khan has been recognized for his academic achievements with prestigious scholarships and fellowships, including:

Chinese Government Scholarship for his Ph.D. studies.
Brain Korea 21 (BK21) Fellowship by the Korean Government.
Pioneer Research Center Program through the National Research Foundation of Korea.

These awards underscore his commitment to academic excellence and his ability to secure competitive funding for his research endeavors.

Legacy and Future Contributions 🌟

Dr. Khan’s legacy is built on a solid foundation of innovative research, interdisciplinary collaborations, and a commitment to teaching. His future contributions are poised to make an impact not only in materials science but also in the energy sector, with further exploration into battery technologies, spintronics, and 2D materials. His ongoing work on defect-engineered materials and multiferroic hetero-structures is expected to push the boundaries of materials science in the coming years.

Publications Top Notes

“Computational insights into optoelectronic and magnetic properties of V(III)-doped GaN”

Authors: Muhammad Sheraz Khan, Muhammad Ikram, Li-Jie Shi, Bingsuo Zou, Hamid Ullah, Muhammad Yar Khan
Journal: Journal of Solid-State Chemistry
Year: 2021

“A highly selective nickel-aluminum layered double hydroxide nanostructures based electrochemical sensor for detection of pentachlorophenol”

Authors: Khan, Mir Mehran, Huma Shaikh, Abdullah Al Souwaileh, Muhammad Yar Khan, Madeeha Batool, Saima Q. Memon, and Amber R. Solangi
Journal: Arabian Journal of Chemistry
Year: 2024

“Exploring the structural stability of 1T-PdO2 and the Interface Properties of 1T-PdO2/Graphene Heterojunction”

Authors: Muhammad Yar Khan, Arzoo Hassan, Xiao-Qing Kelvin Tian, Abdus Samad
Journal: ACS OMEGA
Year: 2024

“Experimental Investigation of the Structural, Electrical, and Magnetic Properties of AgNbO3 Silver Nanobytes”

Authors: Junaid Khan, Shah Khalid, Pagunda3, Farhan Ahmad, Abdul Jabbar5, Rabah Khenata, Muhammad Yar Khan, and Heba G. Mohamed
Journal: Journal of Materials Science

“Fabrication of nanofiltration membrane with enhanced water permeability and dyes removal efficiency using tetramethyl thiourea-doped reduced graphene oxide”

Authors: Sehrish Qazi, Huma Shaikh, Amber R. Solangi, Madeeha Batool, Muhammad Yar Khan, Nawal D. Alqarni, Sarah Alharthi, and Nora Hamad Al-Shaalan
Journal: Journal of Materials Science

Ali Zaoui | Computational Methods | Computational Science Excellence Award

Posted on 28/02/2025 by High Energy Physics

Prof. Ali Zaoui | Computational Methods | Computational Science Excellence Award

Djillali Liabes University of SIDI BELI ABBES | Algeria

Ali Zaoui is a Professor and Team Leader at the Physics Computational Materials Laboratory at the University of Sidi Bel Abbes, Algeria. With a distinguished career spanning several decades, he has made significant contributions to the field of computational materials science. Zaoui holds a PhD in Material Sciences and has taught in various capacities, progressing from General Physics to Nanotechnology at the University of Sidi Bel Abbes.

Profile

Early Academic Pursuits 🎓

Zaoui’s academic journey began with a B.Sc. in Physics from the University of Sidi Bel Abbes (1991-1996). He then pursued a M.Sc. in Solid State Physics (1998-2000), focusing on the electronic structure of BSb compounds using the FP-LAPW method. Zaoui continued his academic pursuit with a Ph.D. in Material Sciences (2000-2005), conducting groundbreaking research on TiCxN1−x, ZrxNb1−xC, and HfCxN1−x alloys through first-principles calculations. His early work established a foundation in ab-initio methods for studying the electronic structures of complex materials.

Professional Endeavors 🧑‍💼

Zaoui’s professional career includes roles as a Professor at the University of Sidi Bel Abbes, where he has been an influential faculty member since 2005. Additionally, he has held leadership roles, such as Team Leader and Director of various computational material science laboratories. His contributions extend beyond teaching, as he has also served in prominent positions such as Dean of the Faculty of Exact Sciences at the Djillali Liabes University and President of the Doctoral Formation Committee.

Contributions and Research Focus 🔬

Zaoui’s research focus spans a range of topics, with particular emphasis on computational physics, material science modeling, and condensed matter physics. His expertise lies in studying strongly correlated systems, magnetism, and superconductivity in atomic and condensed matter physics. His contributions in first-principles calculations have advanced the understanding of alloy properties, nanostructures, and electronic behaviors of various materials. Notable works include research on Hf3N4 and Zr3N4 compounds, as well as RE2Ni2Pb (R=Er, Ho), contributing to the advancement of material science through simulation and modeling techniques.

Impact and Influence 🌐

Zaoui’s impact in the field of computational material science is substantial, with significant influence in educating future generations of physicists. As a team leader, he has guided a range of research projects that continue to shape the field. His involvement in summer schools, conferences, and workshops on DFT, simulation methods, and materials modeling has contributed to international collaborations and the sharing of knowledge on an international scale. His research has shaped the academic landscape of materials science, particularly in Algeria and North Africa.

Academic Cites 📚

Zaoui’s academic works have gained significant recognition and have been cited in a wide array of material science journals. His research on Hf3N4 and Zr3N4 compounds, along with his contributions to optical properties of semiconductors and first-principles simulations, has been referenced widely in the scientific community. His work is highly regarded for its accuracy, innovation, and practical application in understanding the electronic structures of materials.

Research Skills 🧑‍🔬

Zaoui’s research is known for the depth of computational analysis and precision in applying first-principles calculations. He is highly skilled in using DFT, LDA+U methods, and ab-initio techniques to model complex material properties, from magnetism to superconductivity. His computational techniques allow for predictive modeling of material behaviors, an essential aspect in the development of new materials for various applications. Zaoui’s research is marked by his ability to bridge theory with practical outcomes, bringing computational insights into real-world scenarios.

Teaching Experience 📖

Zaoui has a rich and diverse teaching experience, spanning from general physics to specialized subjects like magnetism, thermodynamics, and nanotechnology. He has taught at both undergraduate and graduate levels, including at institutions like the Higher School of Computer Science of Sidi Bel Abbes. His teaching extends beyond the classroom, having led seminars, summer schools, and research conferences. His commitment to educating the next generation of physicists has made a lasting impact on the scientific community in Algeria.

Awards and Honors 🏆

While detailed awards are not listed in the provided information, Zaoui’s significant contributions to computational material science, his leadership in education, and his influential research undoubtedly position him for recognition in various academic circles. His leadership role in organizing scientific committees and overseeing doctoral training programs reflects his contribution to the academic excellence in material science.

Legacy and Future Contributions 🌱

Zaoui’s legacy is deeply rooted in his research, teaching, and leadership in computational materials science. His future contributions are expected to continue influencing the advancement of computational tools and material science innovations. With his focus on nanotechnology, superconductivity, and magnetism, Zaoui is well-positioned to make future breakthroughs in the understanding of next-generation materials. As his work continues to inspire the global research community, Zaoui’s legacy will likely shape the future of computational materials science and nanotechnology for many years to come.

Publications Top Notes

Impact of polymer binders on the aggregation modes of two-pieces CSH composites

Authors: J., Jia, Jiwei; A., Zaoui, Ali; W., Sekkal, Wassila
Journal: Cement and Concrete Research, Year: 2025

Molecular modeling of clay minerals: A thirty-year journey and future perspectives

Authors: A., Zhou, Annan; J., Du, Jiapei; A., Zaoui, Ali; W., Sekkal, Wassila; M.S., Sahimi, Muhammad Syamim
Journal: Coordination Chemistry Reviews, Year: 2025

Crystal structure and magnetic properties of lithium nitridoferrate: Density functional theory calculations

Authors: M.R., Aced, Mohammed Reda; N., Benayad, Nawel; F., Drief, F.; S., Kacimi, Salima; M., Djermouni, Mostefa
Journal: Journal of Magnetism and Magnetic Materials, Year: 2025

Exploring superconducting signatures in high-pressure hydride compounds: An electronic-structure analysis

Authors: C., Mohammed Krarroubi; N., Benayad, Nawel; F., Benosman, Fayssal; S., Kacimi, Salima; A., Zaoui, Ali
Journal: Physica C: Superconductivity and its Applications, Year: 2025

Influence of particle size distribution and normal pressure on railway ballast: A DEM approach

Authors: Z., Yan, Zhu; A., Zaoui, Ali; W., Sekkal, Wassila
Journal: High-speed Railway, Year: 2025

Discrete-Element Method Study of the Effect of Ballast Layer Depth on the Performance of Railway Ballast Bed

Authors: Z., Yan, Zhu; A., Zaoui, Ali; W., Sekkal, Wassila
Journal: International Journal of Geomechanics, Year: 2025

Quynh Anh Thi Nguyen | Computational Methods | Best Researcher Award

Posted on 28/02/2025 by High Energy Physics

Dr. Quynh Anh Thi Nguyen | Computational Methods | Best Researcher Award

Researcher at University of Ulsan | South Korea

Quynh Anh Thi Nguyen is a doctoral researcher at the University of Ulsan (UOU), South Korea, where she is pursuing a Ph.D. in physics under the supervision of Prof. Sung Hyon “Sonny” Rhim. Her research primarily focuses on spintronics and first-principles calculations in tungsten (W) alloys. With a strong academic background, she has excelled in her field, maintaining a GPA of 4.17/4.5 during her doctoral studies and a similar academic achievement in her undergraduate studies.

Profile