Solid State and Structural Chemistry Unit (SSCU)
Recent Submissions
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Density matrix renormalization group studies of low-dimensional magnetic systems and conjugated polymers
To conclude, we have performed symmetrized DMRG calculations on the extended Hubbard–Peierls model. We have presented the dependences of exciton binding energy both on alternation ? and nearest-neighbor interaction parameter ... -
Extensions of mode coupling theory to study diffusion and viscosity and applications to chemical dynamics
In this chapter, the existing mode coupling theory [14] has been extended to calculate the diffusion of a tagged molecule and to study the dynamics of a neat liquid. It has been shown that in the earlier theory the definition ... -
Studies on the ionic conduction in metal oxides and composite electrolytes with a supplementary study of the dielectric properties of some novel oxides of the Aurivillius family
The present investigation suggests that the charge-carrier concentration in the composites exhibiting conductivity enhancements is as high as in a fast-ion conductor. The study also proves that both morphology and particle ... -
Slow dynamics in binary and polydisperse liquids : mode coupling theory and computer simulation studies of diffusion, density relaxation and composition fluctuation
Isothermal–Isobaric (NPT) Ensemble Molecular Dynamics Simulations of Composition Fluctuations and Diffusion in Binary Mixtures In this chapter, isothermal–isobaric (NPT) ensemble molecular dynamics simulations have been ... -
Investigation of electrical and magnetic transport properties of perovskite related metallic and magnetic oxide thin films and multilayers
a) Thin films of LBCO and LBCNO grown by PLD on LAO (100) and STO (100) substrates showed (001) growth. b) Study of their transport properties showed semiconducting behavior in the a–b plane and metallic along the ... -
Theoretical study of the linear and nonlinear optical properties of conjugated systems
Hyperpolarizabilities of conjugated ?-electron systems within and correlated Pariser–Parr–Pople (PPP) Hamiltonian have been studied. The polarizabilities of polyenes have been used to estimate the shift in optical gaps in ... -
Exploring the Redox Processes and the Associated Chemical Reactions in Next Generation Rechargeable Li-O2 Batteries
The exceptionally high specific energy of Li-O2 rechargeable batteries makes them promising as a next-generation energy storage technology, beyond the conventional intercalation battery systems such as the lithium-ion ... -
Theoretical and computational studies of solvent and vibrational dynamic effects on electron transfer reactions and overtone vibrational dephasing in liquids
This thesis consists of two parts. In the first part, a detailed theoretical study of the effects of ultrafast polar solvent modes and the intramolecular vibrational modes on electron transfer reaction (E T R ) is ... -
Dynamics in complex systems: liquid crystals, biological water, supercooled water and enzymes
The origin of the glassy orientational dynamics, both single particle and collective, of nematogens near the isotropic-nematic transition has been addressed in several publications in recent years [5-7, 12]. In these ... -
Electron spectroscopic studies of the adsorption and reactivity of oxygen on transition metal surfaces covered with alkali and alkaline earth metals
Characteristic Cl(2p) and O(1s) peaks are seen by XPS attributable to distinct adsorbed chlorine and oxygen species on potassium and barium dosed Ag surfaces: a) There is selective stabilization of molecular dioxygen species ... -
Investgations of molecular interaction by photoelectron and electron energy loss spectrospies
Electronic structures of a variety of electron donor-acceptor complexes have been studied by employing ultraviolet (HeI) photoelectron spectroscopy. The systems studied are the complexes of BH? / AlCl?, GaCl? and SO? with ... -
Studies of surfaces by electron spectroscopy
All the organic molecules containing lone-pair orbitals adsorb molecularly (associatively) on copper at low temperatures (<100 K). b) It is possible to estimate the stabilization of the lone-pair orbitals due to chemisorption ... -
Theoretical studies on models for organic ferromagnetism
The thesis examines the three models in existence which predict ferromagnetism in purely organic systems. These models are (i) Mataga-Ovchinnikov model which predicts high-spin ground state in alternant polymers with ...
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