We are a computational chemistry group at New Valley University, Kharga, Egypt. Our goal is to solve environmental, industrial, and medical problems by applying computational chemistry approaches, such as QM, QM/MM, MD, MC, etc.,  to find solutions. On the other hand, we seek to develop and explore new smart materials that can be used in the same fields. We are interested in the following research areas:

1. 1. Computational Catalysis

      • Small molecules CO2, O2 & N2 fixation, activation, and transformation into chemical feedstocks

      • Hydrogen storage through hydrogenation of alkenes

      • C-H activation catalysis using organometallic catalysts

   2. Computational Surface Chemistry

      • Corrosion and Coating of Metallic Surface

      • Design of New Anticorrosive Inhibitors

   3. Computational Molecular Electronics

      • Design new molecular electronics devices such as rectifiers, transistors, wires, etc.

   4. Computational Modeling to Predict Anticancer Drug Efficacy

   5. Computational Photophysics and Photochemistry and Their Applications

      • Simulation of Electronic Absorption/Emission Spectra and Studying of Photochemical Mechanisms

      • Design of Dye-Sensitized Solar Cells and Organic Photovoltaic Cells

   6. Experimental Photochemistry (At an early stage)

   7. Organic Synthesis of Hemicyanine Dyes (At an early stage)