Application of modern DFT & TDDFT methods

Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) based computational modeling has been successful to explore and understand various fields of materials sciences. A few representative research areas of our current interest are highlighted here:

Light-Matter Interactions: Responses of photons absorption by a matter. Of specific interests include optoelectronic properties of molecules and extended materials, one particle and two-particles excitations, and charge-transfer excitations, energy band gaps, energy level alignment, charge transfer and transport properties, effects of dielectric environments, organic photovoltaic, photonic and energy harnessing systems for energy applications.

Carriers Transport: Charge carriers (electrons and holes) mobilities, ambipolar transport properties, Marcus theory, band model and Fermi-golden approaches, molecular packing effects on charge mobilities, crystal vibrations and electron-phonon coupling.

Spin-polarized Electrical Transport: Electronic band structure, electrical transport (I-V characteristics) and magnetic properties, spin-polarized current through molecules and low-dimensional materials, effects of defects, doping, size and various external perturbations.

DNA Electronics: Electrical conduction through single-molecules, complex structure-property of synthetically modified DNA nucleobases, novel DNA/PNA constructs and their metal coordinated complexes, stability of various DNA and PNA quadruplex structures and their theomodynamic stability in presence of small organic molecules.

Catalysis: Novel catalysts for fuels production from greenhouse gases, surface catalysis and reactions and photo-catalysis, oxygen-reduction and -evolution reactions.

Fuel Gas Storage Materials: Light elements based fuel gas storage materials, metal-organic and covalent-organic frameworks, interplay among various competing interactions: van der Waals, H-banding, pi-stacking and other non-bonded interactions, etc.