El-Hendawy COMPUTATIONAL cHEMISTRY rESEARCH gROUP
nEW vALLEY uNIVERSITY, eGYPT
Welcome
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:
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
Computational Surface Chemistry
Corrosion and Coating of Metallic Surface
Design of New Anticorrosive Inhibitors
Computational Molecular Electronics
Design new molecular electronics devices such as rectifiers, transistors, wires, etc.
Computational Modeling to Predict Anticancer Drug Efficacy
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
Experimental Photochemistry (At an early stage)
Organic Synthesis of Hemicyanine Dyes (At an early stage)
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