Browsing Solid State and Structural Chemistry Unit (SSCU) by Title
Now showing items 1-20 of 281
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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 ... -
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 ... -
Analysis Of Intermolecular Interactions In Pharmaceutical Salts And Cocrystals
(2013-07-17)The studies on cocrystals and salts presented in the the chapters clearly bring out the influence of intermolecular interactions as the main evaluators of the cocrystal-salt regime. The observations made in Chapter 2 ... -
Applications Of Multiple Quantum Methods In NMR For Determination Of Dipolar Couplings And Chiral Discrimination
(2013-02-20)This thesis is about excitation, detection, properties and applications of multiple quantum coherences applied to different dipolar coupled spin systems. Major focus of the work is on spectral simplification, measurement ... -
Bistable Magnetic Materials Based on Spin State Switching and Single Molecule Magnets
Molecular Magnets have intrigued researchers because they can enhance the data storage density, act as molecular switches and sensors, and have prospects in spintronics and quantum computing. They encompass various systems, ... -
Building Upon Supramolecular Synthons : Some Aspects of Crystal Engineering
(2018-04-24)Crystal engineering offers a rational way of analyzing crystal structures and designing new structures with properties. The supramolecular synthon concept was introduced in 1995 and has shown versatility and utility in the ... -
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 ... -
Computational Studies of Hydrophobic Force Law, Dynamics in Model Asymmetric Binary Mixtures, and Contribution to One and Two Dimensional Infrared Spectroscopy
Depending on the system and phenomena of interest, the thesis has been partitioned into three major parts. The first part is on the theoretical infrared spectroscopic studies and vibrational phase relaxation of supercritical ... -
Computational studies of the effect of confinement in Zeolitic cavities on the diffusion of monatomic Sorbates and the melting characteristics of Argon Clusters
The present chapter has attempted to study the temperature dependence of the levitation effect. It has been shown that this effect is most pronounced at lower temperatures and decreases in intensity at higher temperatures. ... -
Computer simulation studies of ionic motion in nasicon-type superionic conductors
In summary, a new interionic potential function for Li? with the Zr?(PO?)? framework of the LiZr?(PO?)? system, consisting of three terms-Coulombic, repulsive, and charge-polarizability interaction-has been proposed. ... -
Computer simulation studies of orientational relaxation in strongly correlated dipolar systems
In the preceding three chapters of this thesis, computer simulation and theoretical studies of orientational relaxation in dipolar liquids and solids have been presented. The primary objective has been to understand the ... -
Computer Simulation Studies Of Phase Transition In Soft-Condensed Matter : Isotropic-Nematic, Gas-Liquid, And Polymer Collapse
(2011-03-16)The present thesis reports computer simulation studies of several phase transition related phenomena in a range of soft-condensed matter systems. A coherent unifying theme of the thesis is the understanding of dynamics of ... -
Copper-Azides : Syntheses, Structures and Magnetic Behavior
(2018-07-09)Extensive research work was carried out in past few decades to synthesize new compounds with extended structures by employing various organic linkers and metals. A large number of potential applications of these coordination ... -
Crafting Complexity: Characterization and Tuning of Non-Hermitian Topological Phases
Quantum mechanics relies on self-adjoint or Hermitian operators, ensuring real eigenenergies and preserving probability via a unitary time evolution [1]. However, this applies strictly to closed systems. In open systems, ... -
Crystal Engineering : From Molecule To Crystal Structure Landscape
(2017-08-21)Crystal engineering underlies the essence of natural affiliation between the molecule on the one side and the crystal as a supramolecular assembly on the other. Molecular recognition is the fundamental cause for this ... -
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 ... -
Density matrix renormalization group studies of low-dimensional magnetic systems and conjugated polymers
To conclude, we have performed symmetrized DMRG calculations on the extended Hubbard–Peierls model. We have presented the dependences of exciton binding energy both on alternation ? and nearest-neighbor interaction parameter ... -
Design And Synthesis Of Donor-Acceptor (D-A) Organic Semiconductors : Applications In Field Effect Transistors And Photovoltaics
(2015-07-16)The present thesis is focused on rational design and synthesis of π-conjugated donor-acceptor (D-A) type oligomers and polymers. It is organized in six different chapters and a brief discussion on the content of the ... -
Design of Electroactive Materials and Mechanistic Investigations of Metal (Li, Na, Mg)-Sulfur Batteries
The thesis entitled “Design of Electroactive Materials and Mechanistic Investigations of Metal (Li, Na, Mg)-Sulfur Batteries’’ deliberates on some of the important issues impeding the progress of metal sulfur battery (Li/S, ...