Dr. Abdulaziz Al-Saadi
Professor
The main research themes covered by Dr. Al-Saadi’s group include computational catalysis, in-silico materials design for energy applications, as well as fundamental and spectroanalytical studies on bioactive compounds.
📍 4-230
☎ (+966) 13 860 3565
🔗 ORCID: 0000-0001-7007-357X
🔗 Scopus: 35581546800
Research Area
⬡ Molecular infrared and Raman Spectroscopies
⬡ Computational Chemistry
⬡ In-Silico Materials Design for Energy and Catalysis
The Molecular Spectroscopy & Computational Chemistry (MSCC) group led by Dr. Abdulaziz A. Al-Saadi focuses on the rational design and fundamental understanding of new materials through an integrated combination of computational chemistry and molecular spectroscopy. Moreover, we in the pat attention to structure-property relationships that support theory-guided materials development and experimental interpretation.
Within computational catalysis, our group employs electronic-structure methods using a variety of software packages, including Gaussian, VASP, CASTEP, D-Mol3, Quantum Espresso, and others, to elucidate reaction mechanisms, adsorption behavior, and charge-transfer processes on catalytic materials, providing theoretical insight that supports catalyst optimization and interpretation of experimental results. Computational catalysis studies range from metal-based to metal-free systems, from zero- to three-dimensional materials, and from single- to multi-atom decorated structures, with a particular emphasis on structure-activity relationships. The group also investigates possible adsorption scenarios of these materials toward toxic gases and common environmental pollutants.
A major research direction involves in-silico materials design for energy applications, such as metal-ion batteries, hydrogen storage, and corrosion inhibitors. This area of research is important as it enables theory-guided materials development and provides a framework for reciprocal validation between computational modeling and possible future laboratory studies.
The integration between theory and spectroscopy represents a core research area within our group. We maintain a strong focus on fundamental physical chemistry and spectroanalytical research, using mainly vibrational infrared, Raman, surface-enhanced Raman scattering (SERS) and electrochemical SERS (EC-SERS) spectroscopic techniques to probe molecular interactions of organic dyes and bioactive compounds with nanostructured materials, facilitating ultra-sensitive detection and reliable spectral interpretation.
Education
✔︎ PhD: Texas A&M University, 2006
✔︎ MSc: King Fahd University of Petroleum & Minerals (KFUPM), 2000
✔︎ BSc: King Fahd University of Petroleum & Minerals (KFUPM), 1996
- Abdul Zeeshan Khan, Muhammad Shafi, Tarek. A. Kandiel*, Abdulaziz A. Al-Saadi*, “Spectroscopic investigation of the solvated MAPbI3 transition to perovskite crystals: A temperature-dependent Raman study”, Physical Chemistry Chemical Physics, Accepted (2026).
- Emmanuel Emmanuel, Sajjad Hussain, Abdulaziz A. Al-Saadi*, “Theoretical insights into transition metal-doped borozene clusters: Structural features, physicochemical and hydrogen evolution reaction properties”, Micro and Nanostructures, 209 (2026) 208458.
- Abdulraheem K. Bello, Abdulaziz A. Al-Saadi*, “CO₂ Reduction to C1 products on metal-free carbon nitride–modified HRG photocatalysts: Insights from first-principles calculations”, Inorganic Chemistry Communications, 181 (2025) 115253.
- Nasurullah Mahar, Areej H. Al-Mebti, Sajjad Hussain, Abdulaziz A. Al-Saadi*, “Tailoring the synthesis of V0.25(Zr1.75)C MXene for sensitive SERS quantification of ciprofloxacin antibiotics: Spectroscopic and DFT investigation”, Journal of Materials Chemistry B, 13 (2025) 6843.
- Shehu Mohammed, Abdulaziz A. Al-Saadi*, “Silver-modified titanium-based MXene as a promising SERS substrate for the characterization of cytotoxic agent cyclophosphamide: Experimental and DFT study”, Spectrochimica Acta Part A, 336 (2025) 126055.
- Abdulraheem K. Bello, Mohammad T. Abdullahi, Muhammad N. Tahir, Abdulaziz A. Al-Saadi*, “SERS activity of silver nanoparticles and silver-modified graphitic carbon nitride sheets towards ciprofloxacin drug”, Spectrochimica Acta Part A, 326 (2025) 125237.
- Nur Allif Fathurrahman, Maria A. Alhaboudal, Shehu Mohammed, Abdulraheem K. Bello, Abdulaziz A. Al-Saadi*, “The role of hydrogen bonding in the conformational stability of 2-methoxyresorcinol: Insights from theoretical calculations, SERS spectroscopy, and solvent effect”, Journal of Molecular Liquids, 414 (2024) 126201.
- Chidera C. Nnadiekwe, Hasnain Sajid, Ismail Abdulazeez, Abdulaziz A. Al-Saadi*, “Anodic voltage performance of conducting polymer-functionalized boron nitride nanosheets: A DFT assessment”, Physical Chemistry Chemical Physics, 26 (2024) 13955.
- Chidera C. Nnadiekwe, Umar Mustapha, Ismail Abdulazeez, Khalid Alhooshani, Abdulaziz A. Al-Saadi*, “Alkali metal ion-doped heptazine-based g-C3N4 quantum dots for efficient adsorption of methyl blue: A DFT perspective”, Surfaces and Interfaces, 38 (2023) 102852.
- Sathiyamoorthy Murugesan, Muhammad Haroon, Tawfik A. Saleh, Abdulaziz A. Al-Saadi*, “Silver-loaded silica/H-ZSM-5 nanocomposite as a sensitive SERS substrate for the detection of sulfur-containing compounds in diesel fuel”, Fuel, 333 (2023) 126298.
- M. Haroon, I. Abdulazeez, T.A. Saleh, A.A. Al-Saadi*, “Electrochemically modulated SERS detection of procaine using FTO electrodes modified with silver-decorated carbon nanosphere”, Electrochimica Acta, 387 (2021) 138463.
(Research Area: Computational Catalysis)
Dr. Sajjad Hussain
Postdoc Fellow
(Research Area: Raman Spectroscopy)
Dr. Muhammad Shafi
Postdoc Fellow
(Research Area: Computational Chemistry)
Dr. Naveen Kosar
Postdoc Fellow
Atheer Alatawi
PhD Student
Nur Allif Fathurrahman
PhD Student
Listya Anggraini
PhD Student
Abdulraheem Bello
PhD Student
Maria Alhboudal
MSc Student
Montassar Bouzidi
MSc Student
Reem Alharbi
MSc Student
Muhammad Halliru
MSc Student
| Undergraduate Courses Taught |
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• CHEM 101: General Chemistry I • CHEM 102: General Chemistry II • CHEM 212: Physical Chemistry I (Chemical Thermodynamics) • CHEM 311: Physical Chemistry II (Kinetics and Spectroscopy) |
| Graduate Courses Taught |
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• CHEM 501: Physical Chemistry: A Molecular Approach • CHEM 515: Spectroscopy |