Computational chemistry is a branch of chemistry that brings together theoretical chemistry techniques and computer science that aims to solve chemical problems using computers. With such techniques, one can make accurate predictions on aspects of structure and properties of a reaction process, and thereby provide an important supplement to experimental chemistry with added detail or predicting yet unknown chemical outcome.

Computational Chemistry research focuses on the development and application of classical and quantum chemical techniques to study the reactivity, dynamics and spectroscopic properties of molecular systems in heterogeneous environments ranging from interstellar space to realistic macro-systems with relevance to environmental, material and life sciences.

KAU’s computational chemists work closely with experimentalists at KAU and collaborate with peer groups worldwide to provide electronic and magnetic levels insights into a wide range of molecules, in isolation, complexes or condensed phases. This involves testing computational chemistry methodology and expanding the scale and efficiency to provide realistic simulations. In addition, we also explore molecular quantum dynamics.

In particular, we collaborate closely with theoreticians in Georgia Institute of Technology and Virginia Commonwealth University, in USA, and the University of Rostock in Germany. Our cooperation with these groups include designing a computational chemistry platform to prevent corrosion by mounting monolayers on Iron surfaces, organic photovoltaic (OPV) cells and Our research is sponsored on various levels by KAU and KACST.

We are always looking for enthusiastic students to join our group. If you are interested in undergraduate or postgraduate studies in quantum and computational chemistry, please contact us.

The computational chemistry research group brings together scientists and graduate students that have the vision and skill to use computers and molecular electronic models to solve chemical problems. The computational chemistry research aims to provide answers to chemical problems as to how and/or why a chemical change would happen. Current researchs carried out by the CCG to different areas of chemistry are:

Explore and develop methods for weak intermolecular interactions. New DFT methods are tested and evaluated and are compared to the CCSD(T) method. The Ar dimers and dimers and the benzene-Ar and benzene dimer are examples of the studied weak van der waals clusters.Investigate the electronic structure of some drugs with the aim to explore the mechanism of its action. The mechanism of decarboxylation of levodopa, carbidopa and alloxan] are examples of an on going research.

Explore the photostability of DNA bases. This project involves computation of ground and 1st singlet and triplet states. A potential energy curve crossing is expected and it is the aim of our project to locate this crossing.

Investigate reactions that take place in the interseller space. Of special interest are those reactions that involve chlorine and bromine.Exploiting Tautomerism for Switching and Signaling. This type of research aims to discover new molecular devices.

Azo-hydrazo tautomers are being investigated both theoretically and experimentally.

• The mission of the proposed research group can be explicitly stated as to establish a computational chemistry facility at the chemistry department,KAU.


• State-of-the-art hardware, computer clusters and molecular electronic structure software that are able to foster research and teaching at international standards.


• Conduct training programs and courses and establish cooperation with other chemical and biochemical experimental groups.

– Carrying out research in computational and theoretical chemistry at an internationally high standard leading to successful grant applications.

– Developing new methods and approaches in computational chemistry that will characterize and identifies the CCG at KAU among the scientific community.

– Initiating and supporting interdisciplinary research projects in drug design, materials science, nano-chemistry, reaction chemistry and catalysis together with experimental research groups within and outside the Department of Chemistry.

– Offering undergraduate courses, training and workshops in chemistry at a level of excellence that attracts students to KAU and other universities in the country and universities in the Gulf countries at large.

– Supervising, training, and educating graduate and postdoctoral students in a way that they become competent, knowledgeable, and versatile scientists who are able full-fill future leading roles in our society.

– Attracting colleagues, graduate and postdoctoral students to CCG and KAU for shorter and longer stays in order to foster a vivid and productive research atmosphere within the CCG group and the Department of Chemistry.

– Presenting CCG’s research accomplishments at national and international conferences.- Establishing joint research projects with other experimental chemistry and biochemistry groups.

– Establishing scientific relationships and research projects with international community and leading scientists in the field.

– Developing and improving quantum chemical methods to facilitate the reliable prediction of molecular properties for a broad spectrum of different chemical and physical situations and the modeling of all states of matter- Merging methods from molecular quantum chemistry and solid state physics, facilitating computational research with regard to materials science and nanotechnology problems- Offering materials science, nanotechnology, surface chemistry, and catalysis courses at the graduate or undergraduate level.

– The Importance of the Work of Proposed Research Group to the University and the Society:

1. Create an interdiscplanary research projects between groups in the department to find solutions to chemical problems in important applied areas such as drug design, catalysis and reaction dynamics.
2. Reach out to other groups in the kingdom and the Gulf countries to establish a network that able to address problems of national and regional interest.
3. Cooperate with international leading groups and scientists in the fields.

Introduction and mastering of a new emerging field of chemistry, namely computational chemistry. A discipline of chemistry that can substantially contribute to all fields of Chemistry is Computational Chemistry. Computational chemistry with quantum chemistry, molecular modeling, and molecular dynamics as its major tools has matured and become an important partner of experimental chemistry in the last decades. These tools are used to shorten and facilitate chemical discovery processes, avoid costly and/or dangerous experiments, and obtain information not amenable to experiment. Accordingly, the mission and vision of CCG at KAU are formulated. Research will be conducted along different lines viz., in the health (development of new drugs to fight cancer, Alzheimer, Parkinson, Malaria, etc.), energy (design of new catalysts, solar energy collector materials, hydrogen generation, biofuel), water (materials and processes for filtering and cleaning), and materials (design of materials for new technologies) sectors.

The group enjoys powerful computing platform composed of the following:

1. CCluster Computer ;20 NODES; 20 CPU / 2.63 MHz; 10 TB HDD, 576 GB RAM.
2. All computational chemistry software, G09, ADFT 10, MOLCAS and VASP.
3. Molecular dynamics software GROMAX.
4. High resolution visualization software MOLDEN, Chemcraft, GaussView. VMD.

We will continue along the same lines of research specific future projects are:

1. Dynamics of excited states of environmentally important halogenated species.
2. Investigation of the photo-acidity of aromatic phenols.

1. Jean-Luc Bredas, Georgia Tech Universuty, Atlanta, USA.
2. Oliver Khun, Institute of Physics, Rostock University, Germany.
3. El-Shall Mohammed Samy, VCU, Richmond, USA.
4. Mario Barbatti, Max Planck Institute for Coal Research Molheim, Germany.

1. Aeshah Al –Amri
2. Bassmah Hammdan
3. Ghadeer Sokker
4. Safia Hegazi