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Molecular Dynamics Studies of Diffusion in Confined Regions
Diffusion of guest molecules under confinement of zeolites shows many interesting properties due to guest-host interactions. This thesis explores some of these interesting behaviours relating to the diffusion of guest ...
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 ...
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 ...
Nonpolar III-Nitrides Optoelectronic Devices by Plasma-Assisted Molecular Beam Epitaxy
III-Nitrides are excellent semiconductors very much suitable for modern electronic and optoelectronic applications specifically in the fields of solid-state lighting, solar cells, high power/frequency electronics and ...
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 ...
Exploring Intermolecular Space By Charge Density Analysis In Molecular Crystals
(2013-06-21)
The thesis entitled “Exploring Intermolecular Space by Charge Density Analysis in Molecular Crystals” consists of five chapters. A short introductory note highlights the importance of intermolecular interactions and presents ...
Design of Novel NMR Methodologies to address diverse challenging problems in Chemistry
The thesis entitled “Design of Novel NMR Methodologies to address diverse challenging problems in Chemistry” discusses the design of number of novel NMR methodologies which have broader utility and, also the extensive ...
Fabrication, micro-computed tomography based quantitative 3D microstructure evaluation of 3D printed bioceramic scaffolds and FE modelling of biomedical implant prototypes
In summary, this thesis provides the following outcomes:
a) Formulation of novel powder-binder combination for 3D powder printing of
resorbable bone-tissue scaffold. b) The effect of post-processing approach on
the macro ...
Design and Application of Self-Assembled Coordination Cages for Catalysis and as Drug Carrier
In summary the present thesis accounts for the design and synthesis of various coordination cages
formed through the self-assembly reaction of the newly designed pyridine and pyrimidine based
ligands with various 90° ...