Browsing Division of Chemical Sciences by Title
Now showing items 621-640 of 894
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The Structural Chemistry of Boron, Borospherenes and Borophenes: A Computational Study
Structural complexity is one of the characteristics of boron chemistry. The 3D solids formed from icosahedral B12 units is thought of as most favorable arrangement for boron allotropes. However, recent discoveries in this ... -
Structural, Optical And Electrical Studies On Aurivillius Oxide Thin Films
(2011-02-03)The present research work mainly focuses on the fabrication and characterization of single and multilayer thin films based on Bismuth Vanadate (BVO) and Bismuth Titanate (BTO). The multi-target laser ablation technique was ... -
Structure - Property Correlation in MA1-yFAyPbX3 (X = I, Br) Perovskites
Hybrid Organic-Inorganic Lead Halide Perovskites (HOIP) are represented by APbX3, where A is the methylammonium cation (MA: (CH3NH3)+) or the formamidinium cation (FA: (CH(NH2)2)+), X is halide anion. HOIP have emerged as ... -
Structure And Dynamics Of Constrained Water : Microscopic Study Of Macromolecular Hydration Using Computer Simulations
(2010-06-04)The thesis, which contains nine chapters, reports extensive large scale atomistic molecular dynamics (MD) simulation studies of water structure and dynamics at the surface of an anionic micelle, hydration layer of two ... -
Structure and Dynamics of Macromolecular Solvation in Aqueous Binary Mixtures : From Polymers to Proteins
(2018-07-20)The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins ... -
Structure and dynamics of quantum supercooled liquids:Insights from molecular dynamics simulations
Supercooled liquids are formed when a liquid is cooled below the melting temperature, avoiding crystallization. The system gets trapped in one of the many metastable states in the free energy surface. In supercooled state, ... -
Structure And Oxygen Storage Capacity Of Ce1-xMxO2-δ(M=Sn, Zr, Mn, Fe, Co, Ni, Cu, La, Y, Pd, Pt, Ru) : Experimental And Density Functional Theoritical Study
(2011-06-30)Ceria (CeO2) containing materials are the subject of numerous investigations recently owing to their broad range of applications in various fields. Ceria is one of the most important components of three-way catalysts (TWC). ... -
Structure And Reactivity In Bridged Polycylic Systems : Cis-trans Enantiomerism, Fulvene Cycloadditions And Crystallographic Studies Of Bridgehead β-Ketoacids
(2011-02-21)The thesis entitled "Structure and reactivity in bridged polycyclic systems: cis-trans enantiomerism, fulvene cycloadditions and crystallographic studies of bridgehead β-ketoacids " consists of two parts. Part I contains ... -
Structure, Dynamics and Optical Properties of Organic-Inorganic Hybrid Perovskites
Organic-inorganic hybrid perovskites have emerged as promising photovoltaic materials in the last few years, with the possibility of easy, solution synthesis. In this thesis, we have investigated some intrinsic material ... -
Structure, Organization And Phase Transitions In Anchored Alkyl Chain Bilayers In Layered Organic-Inorganic Hybrids
(2009-04-09)This thesis deals with the conformation and phase-transitions in anchored alkyl chain bilayer assemblies in organic-inorganic hybrids. The alkyl chain bilayers in organic-inorganic hybrids bear a striking resemblances to ... -
Structure, Stability And Interfacial Studies Of Self Assembled Monolayers On Gold And Silver Surfaces
(2009-07-30)Nanostructured materials play a vital role in almost all aspects of science and technology in the 21st century. The materials include nanoparticles, nanofilms, biological membranes etc. whose physicochemical properties are ... -
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 ... -
Structure-Activity Correlation and Mechanistic Investigations of Glutathione Peroxidase-Like Catalytic Activity of Diaryl Diselenides
Hydroperoxides are very harmful and they can oxidize several biomolecules, causing different disease states. Glutathione peroxidase (GPx) is a mammalian selenoenzyme which protects human body from oxidative damage by ... -
Structure-Function Control in Organic Co-Crystals/Salts Via Studies on Polymorphism, Phase Transitions and Stoichiometric Variants
(2018-06-19)The thesis entitled “Structure-function control in organic co-crystals/salts via studies on polymorphism, phase transitions and stoichiometric variants” consists of five chapters. The main emphasis of the thesis is on ... -
Studies Of MnO2 As Active Material For Electrochemical Supercapacitors
(2010-11-02)Electrical double-layer formed at the interface between an electrode and an electrolyte has been a topic of innumerable studies. The electrical interface plays a crucial role in kinetics, mechanisms and applications in ...