Synthesis and Computational Chemistry Research Group
This research group is focused on two modules;
- Synthesis and functionalization of nano-structured materials and their applications in gas separation, catalysis and biomedical applications. Additionally, ionic liquids and deep eutectic solvents are also exploited to tune the properties of nanomaterials.
- Computational chemistry is an exciting, contemporary and broad field: rooted in chemistry, it straddles the vibrant interfaces between chemistry, physics, materials science and biology, and encompasses any application of mathematical and computational techniques to problems and systems of chemical and related interest.
Softwares:
- Gaussian 16 Revision B.01
- Gaussview 6.1.1
- ADF
- COSMO
- GROMACS
- AUTODOCK
- Multiwfn
- VMD
Research Domains
DFT provides valuable information about the geometric and electronic structure of nanomaterials and drugs, as well as their interactions, allowing for the prediction of the most favorable drug delivery systems.
Applied Surface Science, 2022, 596, 153618.
The sensing of nanomaterials using density functional theory (DFT) involves the theoretical study of the interactions between nanomaterials and target analytes.
Science of the Total Environment, 2022, 824, 153858.
Single atom catalysis refers to the use of isolated individual atoms as catalysts, instead of traditional catalysts which are often composed of clusters of metal atoms. The goal of single atom catalysis is to achieve highly active and selective catalytic reactions by utilizing the unique properties of single atoms.
Materials Science in Semiconductor Processing, 2023, 153, 107164.
Nonlinear optics is a branch of optics that studies the behavior of light in nonlinear media, in which the response of a material to a light wave depends on the intensity of the light rather than its frequency or wavelength. Nonlinear optical phenomena, such as second harmonic generation, optical rectification, and self-focusing, are important in applications such as frequency conversion, optical data storage, and ultrafast spectroscopy.
Dalton Transactions, 2022, 51, 8437-8453.
Membrane separation techniques have recently emerged as an alternative to traditional separation methods to improve biofuels' separation efficiency. The membrane-based pervaporation method is the most desired process with low energy cost, ease of operation, and high efficiency. Our lab is involved in the synthesis and application of ionic liquids and deep eutectic solvents and their applications in membrane technology.
Chemosphere, 2022, 305, 135480.
