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Catalytic Studies with Ru and Ir Half-sandwich Complexes Bearing NHC Ligands
The thesis describes the study of arene-tethered and untethered Ru half-sandwich complexes as catalysts in the addition of hydroelements (E‒H, E = H, B, Si) across unsaturated C-C, C-N and C-O bonds and transfer hydrogenation ...
Vanadium Complexes for DNA Crosslinking and Photodynamic Applications
The present thesis work deals with the studies involving synthesis of vanadium-based complexes as photoactivated chemotherapeutic as well a photodynamic therapeutic agent. Their interactions with DNA, as double-stranded ...
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 ...
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 ...
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 ...
Rotational Spectroscopic and Computational Studies on Inter/Intramolecular Bonding
The importance of non-covalent interactions cannot be undermined, as it permeates nearly every sphere of chemistry. The hydrogen bond is the most well-known and ubiquitous non-covalent interaction. In recent times similar ...
Electrical and Opto-Electronic Devices Based on SnSe2 Thin Films
SnSe2 is a semiconductor with unique and interesting properties such as band gap with layer thickness dependence. Theoretically, it has been predicted that the band gap can be varied between 1.2 and 2.04 eV. This range of ...
Design, Synthesis and Optical Characterization of Thiophene Based Luminophore
We successfully designed and synthesized a series of thiophene based luminophores. We were able to modulate the optical band gap of these luminophores by systematically fine-tuning the chemical structure of these compounds. ...
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 ...
Transition metal phosphide nanostructures encapsulated in N,P co doped nanotubes for water splitting in wide pH range
In order to make clean and sustainable energy conversion, systems primarily requires the development of highly efficient and robust catalysts. One of the main challenges for designing the catalysts is to minimize the cost ...