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Theoretical and
Computational Chemistry

Research Activity

Development of quantum mechanical methods to study structures, properties and dynamics of atoms, molecules within the broad domain of DFT and other correlated approaches.

Laser-atom/molecule interaction within the framework of time dependent Density Functional Theory.

Theoretical and computational studies on opto-electronic and charge transport properties in conjugated systems.

Computer simulation studies of diffusion in nanoporous media and in liquids.

Molecular dynamic simulation studies of surfactant self-assembly on different nanoparticle surfaces.

Studies of reorganization energy of electron transfer in different solvents.

Time dependent quantum mechanics, theoretical reaction dynamics, laser control of chemical reactions, and theoretical studies of gas-surface scattering.

Effects of strong magnetic fields on atoms and molecules


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