College of Science conducts a Workshop on Applied Computational Chemistry

The Volunteer and Community Service Unit in collaboration with the Department of Chemistry, organized a workshop titled “Applied Computational Chemistry.” The session was delivered by Dr. Fawz Al-Zumaili, and provided a comprehensive introduction to the field of applied computational chemistry, highlighting the use of theoretical models and computational software to study chemical systems and accurately simulate molecular behavior and reactions.

The workshop aimed to equip participants with a strong understanding of the fundamental principles of computational chemistry and its modern applications in scientific and technological research.

The workshop explored the scientific foundations of the field, including the Schrödinger equation, which serves as a cornerstone for understanding the electronic structure of molecules. It also introduced key computational methods such as the Hartree–Fock method, Density Functional Theory, and semi-empirical methods, while outlining the advantages and limitations of each approach.

Participants were also introduced to various types of chemical calculations, including energy calculations, molecular geometry optimization, and electronic spectrum analysis, along with their role in predicting physical and chemical properties. The workshop further emphasized the importance of selecting appropriate models and basis sets to achieve a balance between computational accuracy and cost.

The session highlighted widely used computational chemistry software such as Gaussian and explored its applications in diverse fields, including drug design, solar energy, and chemical catalysis.