Molecular Spectroscopy & Computational Chemistry

Detailed research

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. We pay 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. 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 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.