Browsing Solid State and Structural Chemistry Unit (SSCU) by Title
Now showing items 206-224 of 224
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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 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 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 ... -
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 ... -
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 ... -
Towards The Design Of Fuctional Materials : Evaluation Based On Crystal Structure, Photocatalysis And Conductivity Measurements
(2014-04-11)The thesis entitled “Towards the Design of Functional Materials: Evaluation based on Crystal Structure, Photocatalysis and Conductivity Measurements” consist of six chapters. A short introductory note outlines the basis ... -
Transition in the Conformational Ensemble of Intrinsically Disordered Proteins: Implications for Phase Separation and Aggregation
Intrinsically disordered proteins (IDPs) are enriched with charged and polar residues and lack a unique three-dimensional structure. Due to the high fraction of charged residues, IDPs are disordered and dynamic, transitioning ... -
Transport, Relaxation and Line shape in Quantum Dissipative Systems with Applications to Photosynthesis and Conjugated Polymers
The thesis entitled as “Transport, Relaxation and Line shape in Quantum Dissipative Systems with Applications to Photosynthesis and Conjugated Polymers” has been divided into five major parts and ten chapters. In Part ... -
Tuning crystal structures with weak interactions: From solid solutions to stoichiometric cocrystals
This thesis shows that when two organic compounds A and B are cocrystallized and the A∙∙∙B interactions are neither completely isotropic nor anisotropic enough to cause the formation of a stoichiometric cocrystal AxBy, ... -
Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis
(2018-07-20)The thesis entitled “Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis" consists of five chapters. A basic introductory section describes the topics relevant to the work ... -
Variants Of Complex Bismuth And Zirconium Oxides : Structure-Property Correlation Studies
(2013-02-07)The thesis entitled “Variants of Complex Bismuth and Zirconium Oxides: Structure-Property Correlation Studies” consists of five chapters. A short introductory note outlines the synthetic procedures, characterization ...