Solid State and Structural Chemistry Unit (SSCU): Recent submissions
Now showing items 61-80 of 218
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The Crystal Form Diversity From Cocrystals To Eutectics: Design, Synthesis, Production And Property Evaluation
This thesis aims to design and synthesize organic molecules to generate properties like SHG, ferroelectric and dielectric. In continuation, we have done cocrystallization studies to study the trend in between the two ... -
Investigation of Weak Molecular Interactions by Multinuclear NMR Spectroscopic Techniques and Theoretical Computations
The work reported in this thesis contains extensive studies carried out to investigate the weak molecular interactions in small organic molecules by utility of multinuclear and multidimensional NMR spectroscopic techniques ... -
Synthesis, Structure, Optical, SHG and Multiferroic Investigations on Compounds derived from Mineral Structures
The present thesis provides a systematic investigation of compounds derived from different mineral structures. The compounds were explored for their optical, visible light-activated photocatalysis, Second Harmonic Generation ... -
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 ... -
Co-solvent Induced Protein Collapse and Folding
An unfolded protein under favorable conditions navigates its complex energy landscape on a time scale of milliseconds to seconds and folds into a specific three dimensional structure. The mechanism of protein folding is ... -
Diversity and Structure-Property Correlation in Disordered Multicomponent Organic Crystal Forms
The search for new multifunctional materials continues unabated, and with the realization that in solids, the material property can be tailored using the variability provided by molecular and submolecular forces. Harnessing ... -
Structure, Thermodynamics and Dynamics in Complex Systems: From Stability of Biomolecules to Phase Transitions in Polymorphic Ice
This thesis deals with the understanding of the structure, dynamics and thermodynamics in complex systems (proteins, hydration layers, DNA, ice polymorphs) by employing computer simulations, theoretical analysis, and in ... -
Molecular Dynamics Studies of Diffusion in Confined Regions
Diffusion of guest molecules under confinement of zeolites shows many interesting properties due to guest-host interactions. This thesis explores some of these interesting behaviours relating to the diffusion of guest ... -
Local Structural Investigations of Composition-driven Changes in Inorganic Solid Solutions
A smaller sized dopant replacing a larger sized element in a compound creates chemical pressure, resulting in a contraction of the lattice parameter and likewise a “negative” pressure is created by substitution of larger ... -
Modeling Magnetic Anisotropy in Single Chain Magnets
This thesis embodies work on modeling magnetic anisotropy in molecular magnets. Understanding the factors that govern the magnitude of anisotropy in these materials is crucial for tailoring molecules that can be used in ... -
Development of Novel NMR Methodology and Investigation of Challenging Chemical Problems
The thesis is entitled as "Development of Novel NMR Methodology and Investigation of Challenging Chemical Problems ". The research work reported in this thesis is mainly carried out in two directions. The initial focus ... -
Mechanistic Understanding of Organic Solar Cells: A Detailed Investigation on Role of Förster Resonance Energy Transfer, Dielectric Constant and Exciton Dynamics
Organic solar cells (OSC) have been emerging as promising energy harvesting technology because of their low-cost fabrication, semitransparency, solution processability and ability to be produced in large scale using ... -
Methodological Developments in NMR for Chiral Analysis using Selective Excitation
The NMR spectroscopy as usually practiced in isotropic achiral solvents is unable to differentiate enantiomers, unless the intermolecular diastereomeric interactions are imposed with an enantiomerically pure reagent. Chiral ... -
A Few Applications of Porous Materials in Biology and Environment
The present thesis discusses the beneficial effects of confining biologically relevant molecules inside porous structures of varying morphology and dimensions. Confinement of a biomolecule such as protein, enzymes drugs ... -
Harvesting Solar Photon Using TiO2-CdS Nanostructured Semiconductor Assemblies
Abstract The present Thesis discusses various Titanium dioxide (TiO2) - Cadmium Sulfide (CdS) assemblies for efficient harvesting of the solar photon. Inorganic semiconductor nanocrystals such as CdS have attracted ... -
Studies on Alkaline Iron Electrodes for Nickel-Iron Accumulators
A battery is a companion whose interests are world-wide and whose society has never-ending interests. Batteries have applications in cars to space and there is ever growing addiction to batteries. A battery consists of two ... -
Investigating the Role of Domain Swapping in Aggregation of Globular Proteins
The broad objective of this thesis involves computationally modeling protein aggregation with special emphasis on the role of cosolvents and misfolded states. Chapter 1 contrasts the effect of biologically relevant co-solvents ... -
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 ... -
Computational Studies of Hydrophobic Force Law, Dynamics in Model Asymmetric Binary Mixtures, and Contribution to One and Two Dimensional Infrared Spectroscopy
Depending on the system and phenomena of interest, the thesis has been partitioned into three major parts. The first part is on the theoretical infrared spectroscopic studies and vibrational phase relaxation of supercritical ... -
Protein-Nanomaterial Interactions: Structural And Dynamic Aspects
Owing to their unique properties, the noble metallic nanoparticles and graphenic nanomaterials find their applications in diverse fields of science. Particularly in the field of biomedicine, nanomaterials are being used ...