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Ethylene Glycol in the Liquid State: Structure, Conformation and Dynamics - A Study Using Ab Initio Molecular Dynamics Simulations
Ethylene glycol (EG) is an important organic molecule with unique properties and a wide range of applications. The EG molecule shares a structural motif with many biomolecules and serves as a part of the training set for ...
Electrochemical and Spectroscopic Investigations of Some Redox Active Biomolecules
The thesis attempts to ask a few questions related to heme electrochemistry and provide possible answers to these in terms of experimental results obtained and reported in the current literature. It is expected that the ...
Synthesis and Functionalization of Carbon and Sulfur-based Nanomaterials: Physical Properties and Molecular Recognition
In recent years carbon-based nanomaterials are growing rapidly in the field of science and technology, due to the tunable optical and physical properties such as electronic arrangement, photostability, flexibility and ...
Non-covalent interactions in Crystals and Heterocycles of Sulphur and Selenium
Hydrogen bonding plays a very important role in the fields of both chemistry and biology. Conventionally it is represented as D-H---A, where D is the donor atom, A is the acceptor atom and H is the hydrogen atom. It has ...
Engineered Catalytic Metal—Metal-Oxide Nano-heterostructures for CO Oxidation
Owing to its interesting chemistry and toxic nature, catalytic oxidation of CO is of both fundamental and practical interest. Two applications, viz. CO conversion in the catalytic converters and pre-treatment of CO-rich ...
Development of New Synthetic Methodologies for Selenocysteine, Selenopeptides and β-Seleno Amino Acids”
thesis mainly describes the synthesis
and characterization of novel selenium-containing amino acids for their potential application in
redox reactions. Several β-seleno-α-amino acids have been synthesized and fully ...
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 ...
Studies on Soluble Lead Redox Flow Battery
Redox flow batteries (RFBs) offer an opportunity to make renewable energy storage more affordable and could accelerate prospects for utility-scale development of solar/wind energy storage. RFBs can be almost instantly ...
Design, Synthesis and Optical Characterization of 1,8-Naphthalimide based D-pi-A System
Design, Synthesis and Optical Characterization of 1,8-Naphthalimide based D-pi-A System
Luminescent materials find a lot of application in the field of OLEDs and bio-medical applications [1-2]. Our group has recently ...
Analytical models of selected stochastic processes in condensed phase systems
This thesis is a record of the research I have carried out over the last five years to understand a selection of problems in the broad area of single-molecule physics. These problems cover four broad themes: (i) dynamically ...