Browsing Solid State and Structural Chemistry Unit (SSCU) by Title
Now showing items 271-290 of 300
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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 ... -
Theoretical And Computer Simulation Studies Of Vibrational Phase Relaxation In Molecular Liquids
(2009-05-18)In this thesis, theoretical and computer simulation studies of vibrational phase relaxation in various molecular liquids are presented. That includes liquid nitrogen, both along the coexistence line and the critical isochore, ... -
Theoretical Approaches For Modelling Molecular Magnetism
(2010-10-05)In this thesis we have developed electronic and spin model Hamiltonians to understand magnetism in molecule based magnets like photomagnets, high-nuclearity transition metal complexes and single molecule magnets. In ... -
Theoretical Investigation of OPTO-Electronic Processes in Organic Conjugated Systems Within Interacting Models : Exact Diagonalization and DMRG Studies
(2018-05-21)The present thesis deals with a theoretical study of electronic structures in -conjugated molecular materials with focus on their application in organic elec-tronics. We also discuss a modified and efficient symmetrized ... -
Theoretical studies of barrierless and very low barrier chemical reactions in solution
The above review of experimental investigations on the photophysics of stilbene and related compounds and the torsional dynamics of TPM in dyes in condensed phase clearly indicate a strong influence of viscosity and polarity ... -
Theoretical studies of chemical dynamics in complex systems: Nanoconfined water, microdroplets, biomolecular hydration layer, and water-mediated protein association
The thesis contains theoretical studies of the structure and dynamics in different complex systems. Depending on the systems and properties of interest we divide the thesis into five parts. In the first part, we study ... -
Theoretical Studies of Dynamics in Complex Systems: Liquids, Polymer Dimerization and Non-Equilibrium FRET
The thesis presents theoretical and computer simulation studies of dynamics in several complex systems, namely, electrolyte solutions, aqueous binary mixtures, nanoconfined binary mixtures, polymer dimerization, and ... -
Theoretical Studies Of Electronic Properties And Electronic Processes In Conjugated Molecules
(2011-07-08)This thesis deals with theoretical studies of electronic properties of organic conjugated molecules. The first chapter introduces different classes of organic conjugated molecules which possess high hole mobility, large ... -
Theoretical Studies of Skewed Spin Ladders and Polycyclic Aromatic Hydrocarbons
This thesis is an effort to understand electronic structure and optical properties of low-dimensional conjugated molecules such as polyatomic aromatic hydrocarbons and nanoribbons composed of perylene monomers in addition ... -
Theoretical studies on collective orientational relaxation, solvation dynamics and electron transfer reactions in dense dipolar liquids
In this thesis, a microscopic study of the collective orientational relaxation and its role in the dynamics of solvation and electron transfer reactions in dense dipolar liquids is presented. The origin of collective ... -
Theoretical Studies on Dynamics in Complex Systems: Binary Mixtures, Electrolyte Solutions, Nanoconfined Water, Glass Transition Phenomena, and Boltzmann’s H-function
The thesis reports theoretical and computer simulation studies of the structure and dynamics in several complex systems, namely, aqueous binary mixtures, electrolyte solutions, nanoconfined water, and glass-forming liquids ... -
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 ... -
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 ... -
Theortical studies of polar solvation dynamics, ionic mobility, solute diffusion and activated barrier crossing dynamicsin dense liquids
There are several features of this chapter that are new. The self-motion of the probe solute has been incorporated here for the first time and studied systematically. The theoretical approach captures quite successfully ... -
Thermoelectrics and Oxygen Sensing Studies of Selected Perovskite Oxides
(2018-01-07)Perovskite oxides show wide range of applications in the area of magnetism, ferroelectricity, piezoelectricity, thermoelectricity, gas sensing, catalyst development, solid oxide fuel cell, etc. This is due to flexibility ... -
Thin films of pure and doped GaN deposited on single crystal substrates by nebulized spray pyrolysis
Abstract not available -
Third Generation Crystal Engineering : Supramolecular Synthons, IR Spectroscopy and Property Design
(2018-07-19)Crystal engineering is defined as “the understanding of intermolecular interactions in the context of crystal packing and in the utilisation of such understanding in the design of new solids with desired physical and ... -
Titania Nanotubes For Biotechnological Applications
(2014-08-04)Over the past few decades, inorganic nanostructured materials have elicited a lot of interest due to their high surface-to-volume ratio and many size dependent properties which stem from their nanoscale dimensions. Owing ...