Browsing Division of Chemical Sciences by Title
Now showing items 4-23 of 1480
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A new relation of .... modification of enzyme lysozyme
The characterisation of a new reaction of o-benzoquinone at the indole moiety of tryptophan and its application in the chemical modification of the enzyme lysozyme constitutes the present thesis. o-Benzoquinone is a highly ... -
A Study of electronic structure and semiconductor-metal transitions in perovskite oxides
In this chapter we discuss the semiconductor-metal transition in La???Sr?CoO?. We study the electrical resistivity, X-ray photoelectron spectroscopy (XPS), Ultraviolet photoelectron spectroscopy (UPS), Auger electron ... -
Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions
(2018-08-11)Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, ... -
Ab initio quantum chemical studies on the molecular geometry, force field and vibrational spectra of diborane and related compounds .
A good quality force?constant set for a polyatomic molecule can be derived from ab initio calculations using the L?matrix without recourse to arbitrary scale factors or extra computational effort. The RECOVES procedure can ... -
Ab-initio Modeling and Designing of Materials for Thermoelectrics, Optoelectronics and High Temperature Applications
Designing a material for a particular application requires an atomistic understanding of its properties. Recent development in first principles methods and supercomputing speeds has enabled researchers to compute materials ... -
Accelerated search for thermoelectric and topological materials using first-principles and machine learning
In summary, we have performed first-principles calculations to study the topological phase transitions in chalcopyrite compounds as a function of hydrostatic pressure. These compounds are topological insulators in the ... -
Accelerated Search of Catalysts Using Density Functional Theory and Machine Learning
The need for clean and renewable energy resources has propelled the interest in designing new catalysts producing energy from renewable resources and alternate cleaner fuels such as hydrogen, methane, ammonia, ethylene, ... -
Achieving Efficiency and Specificity in Multifarious Systems for Anti-cancer Gene Therapeutics
The research work described in this thesis encompasses the syntheses, characterization and bioactivity determination of various novel systems crafted for achieving high efficacy and targeted gene therapeutic effect in ... -
Acid catalysed cyclisation of steroidal seco-diones-total synthesis of racemic copacamphor & their Ylangocamphor & their G-homologues..
The thesis entitled “Acid-Catalysed Cyclisation of Steroidal Seco-Diones – Total Synthesis of Racemic Copacamphor and Ylangocamphor and Their C?-Homologues” consists of three chapters. The bicyclo[3.2.1]octane ring system ... -
Activation of H–E (E = H, Si, B, C) σ-Bond by Iridium and Rhodium Pincer Complexes: Implications in Catalytic (De)hydrogenation Reactions
Methane is a major constituent of natural gas and crude oil. Due to its abundance, methane is attractive from the standpoint of its utilization and conversion into value-added products.1 This process involves activation ... -
Addressing Subtle Physicochemical Features Exhibited by Molecular Crystals Via Experimental and Theoretical Charge Density Analysis
(2018-06-19)The thesis entitled “Addressing subtle physicochemical features exhibited by molecular crystals via Experimental and Theoretical Charge Density Analysis” consists of five chapters. An introductory note provides a brief ... -
Addressing the Challenges in Designing of Efficient Thermoelectric Materials
Thermoelectric materials offer applications in conversion of waste heat to useful electrical energy and are promising sources of renewable energy. To use a material efficiently in thermoelectric application it is necessary ... -
Adsorption of cyclohexanone and its effect on the polarographic reduction of different ions
As a contribution towards the effect of adsorption on electrode kinetics, the adsorption of cyclohexanone and its effect on the polarographic reduction of different ions have been investigated. In Chapter 1 of the thesis, ... -
Adsorption of gases on catalysts of technical importance
Studies have been carried out in their entirety concerning the adsorption of carbon monoxide on cobalt catalysts containing Co 100, Thoria 10, and Kieselguhr 200#. Progression of small aggregate cobalt oxide on the catalyst ... -
Alkynones Derived from Tartaric Acid : Efficient Building Blocks for the Synthesis of Macrolactone Natural Products
(2018-07-05)The thesis describes the synthesis and application of various alkynones derived from the bis-Weinreb amide of tartaric acid in the total synthesis of macrolactone natural products. The thesis is divided into three sections. ... -
Alluaudite Battery Chemistry: Design and Exploration
Being one of the most promising technologies in human history, lithium-ion batteries (LIBs) have empowered our lives since their commercialization in 1991 by SONY®. However, all these applications need massive production ... -
Alluaudite Class of High-Voltage Cathodes for Sodium-Ion Battery Applications: A Synthesis, Structure, Property Correlation Study
The work presented in this thesis demonstrates alluaudites as a niche class of compounds forming the rich treasure house of sodium insertion hosts. The potential of this open frame-worked alluaudites is immense and ... -
Allylic Halogenation Route to Latent-Active Trans-Glycosylation of Allyl Glycoside Donors
Allylic halogenation of allyl glycosides as a new route to allyl glycoside donors in glycosylations is investigated in this thesis. Allyl functionality is one of the commonly adopted protecting groups to hydroxyl groups ...