Research Activities

Members of TSL have been carrying out following theoretical and computational studies.

• Ab initio density functional theory (DFT) and time-dependent DFT (TDDFT) based electronic structure calculations to study various ground state and response properties of several bulk and low-dimensional materials.
• Physics and Chemistry of atomic clusters: Electronic, Chemical, and Optical properties of metallic, bi-metallic, and non-metallic clusters.
• Theory of gas adsorption on nano-materials.
• Static and dynamic properties of degenerate properties of Bose and Fermi gases..
• Theory of confined atomic and molecules.
• Quantum Optics and Photon-Atom Interaction.
• Modeling of crystallization proces.
• Application of equilibrium and non-equilibrium statistical mechanics to various biological and physical systems (neural network modeling, intracellular transport, charge transport).
• Strong field QED.
• Transport in disordered system.
• Neural Network Modeling.
• Quantum Degenerate Gases.
• Activation of CO2 on metal cluster supported on 2D surface.
• Water splitting on pristine and doped (101) surface of anatase phase of TiO2.

• Shape memory alloys
• Two-dimensional graphene and phosphorene like materials
• Organic-inorganic hybrid perovskites
• Transition metal oxides and alloys
(in collaboration with experimental groups of RRCAT, Indore and BARC, Mumbai)
• Oxide surfaces
• Atomic and molecular clusters
• Disordered organic system and Bose-Einstein Condensation in disordered systems

Few representative studies

1 (a) Adsorption and Activation of Carbon dioxide molecule on small Zirconium clusters
1 (b) Adsorption and Activation of Carbon dioxide molecule on Small Sized Bimetallic Cu-Zr clusters
(2) Adsorption and Activation of CO2 molecule by Metcars
(3) Studies on 2D Dipolar spin-polarized Fermi gas
(4) Surface Termination and Thickness Dependent Magnetic Coupling of Cr Adlayers on Ni2MnGa(001) Surfaces
(5) Probing the Martensite transition and thermoelectric properties of CoxTaZ Heusler alloys (Z = Si, Ge, Sn with x = 1, 2)
(6) Massless Dirac fermions in stable two-dimensional carbon-arsenic monolayer
(7) Isoelectronically substituted group-III based monolayers
(8) Core-Level Binding Energy Reveals Hydrogen Bonding Configurations of Water Adsorbed on TiO2(110) Surface
(9) Strong Field Quantum electrodynamics: Prediction of a Novel Dynamical StageField induced Phase transition of vacuum state
(10) Charge Transport in semicrystalline polymer films: Negative field dependence of mobility can occur even without positional disorder
(11) Molecular-scale understanding of the mechanism of solution-mediated nucleation and growth of crystalline materials