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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 ...
Cocrystallization Studies Extending from Small Molecules to Proteins: a) Cocrystals, Salts and Eutectics, b) Chemical, Structural and Biological Evaluation of Anthrapyrazolones as Inhibitors of JNK proteins
In summary, we have designed and synthesized three halogenated derivatives of 1,9-
pyrazoloanthrone. The involvement of halogen bonding provides highly directional
interactions in the binding pocket and hence demonstrates ...
Metal Sulphide Based Semiconductors for Solar Photon Energy Harvesting
Sun light is a relatively infinite source of energy available on the earth compared to all other renewable and non-renewable energy sources put together. Harvesting solar photons in an effective and efficient manner can ...
Manipulation of Spin Dynamics and Multifaceted Applications of NMR Spectroscopy to Small Molecules
The investigations have been carried out in the thesis entitled as “Manipulation of Spin Dynamics and Multifaceted Applications of NMR Spectroscopy to Small Molecules” to address the challenging problems encountered in ...
Studies on switching of J and H aggregates in Donor-Acceptor molecular materials
The aggregation of molecular materials plays a central role in determining their functional
properties. In the aggregated state, conjugated chromophores may exhibit enhanced
emission, in comparison to their dilute ...
Studies on the synthesis and applications of I-III-VI2 semiconductor nanocrystals
Nanomaterials have been a topic of extensive research for the past several decades. This is because their properties act as a bridge between their bulk and atomic counterparts. Broadly, nanoparticles can be characterized ...
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 ...
Optoelectronic and Magnetic Properties of 2D Layered Organic-Inorganic Hybrids and Selected Transition Metal Oxides
Perovskites with the general chemical formula ABX3 can be categorized into oxides and halides depending on the nature of the X anion. 3D organic-inorganic halide perovskites are extensively studied in the context of solar ...
Investigation of strongly correlated paramagnetic state at sub-Kelvin regime for S ≥ 1/2 systems: Role of disorder and dimensionality
A magnetic system usually orders ferro- or anti-ferromagnetically at temperatures
comparable to interaction strength between the spins. Moreover, an interacting
spin system tends to order with the increase of dimensionality ...