Introduction
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.
Our Group
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.
Research Interest
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.
Mission of the proposed research group
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.
Objectives
– 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.
Suggested Researches by the group
– 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:
- 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.
- 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.
- Cooperate with international leading groups and scientists in the fields.
The Expected Outcome
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.
Resource
The group enjoys powerful computing platform composed of the following:
1- Cluster 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.
Future Work
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.
Consultants
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.
Students
1- Aeshah Al –Amri
2- Bassmah Hammdan
3- Ghadeer Sokker
4- Safia Hegazi