Browsing Division of Chemical Sciences by Subject "Research Subject Categories::NATURAL SCIENCES::Chemistry::Other chemistry"
Now showing items 1-20 of 38
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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 ... -
Accelerated Search of Catalysts Using Density Functional Theory and Machine Learning
The need for clean and renewable energy resources has propelled the interest in designing new catalysts producing energy from renewable resources and alternate cleaner fuels such as hydrogen, methane, ammonia, ethylene, ... -
Alluaudite Battery Chemistry: Design and Exploration
Being one of the most promising technologies in human history, lithium-ion batteries (LIBs) have empowered our lives since their commercialization in 1991 by SONY®. However, all these applications need massive production ... -
Alluaudite Class of High-Voltage Cathodes for Sodium-Ion Battery Applications: A Synthesis, Structure, Property Correlation Study
The work presented in this thesis demonstrates alluaudites as a niche class of compounds forming the rich treasure house of sodium insertion hosts. The potential of this open frame-worked alluaudites is immense 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 ... -
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 Modeling of two Dimensional Heterostructures for Optoelectronic and Catalytic Applications
Two-dimensional van der Waals (2D-vdW) materials have attracted significant attention for their unique and excellent properties. The properties of the 2D-vdW materials can be precisely engineered using various techniques ... -
Designing Metallo-Supramolecular Assemblies for Biomimetic Catalysis and Environmental Sustainability
Molecular self-assembly is ubiquitous in nature and plays a vital role in the emergence and maintenance of life. For example, DNA strands self-assemble into a double helix that stores genetic information. Likewise, ... -
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 ... -
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 ... -
Electron Microscopy Investigations on Solution Grown Stannous Oxide Nanosheets
In this thesis, motivated by the possibility of studying rich scientific phenomena using morphology controlled single crystals, experimental observation of new features in the growth and structure of layered oxide materials ... -
Electronic, Magnetic and Local structure of Some Selected Strongly Correlated Systems
According to independent electron band structure theories, transition metal oxides (TMOs) with partially filled 3d valence band are predicted to be metallic in nature. Though in reality, most of them are insulators. Mott ... -
Enabling Lithium Metal Anode for Garnet Electrolyte based Solid State Batteries
Solid-state lithium metal batteries (SSLMB) employing inorganic solid electrolytes (ISE) in conjunction with lithium metal anode and intercalation cathode are considered among the most promising alternatives for Li-ion ... -
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 ... -
Exploration of exfoliation, functionalization and properties of MXenes via first-principles and machine learning
The monolayers of early transition metal carbides and carbonitrides named MXenes are exfoliated from the corresponding bulk MAX phases (Mn+1AXn, M = early transition metal, A = group IIIA or IVA element and X = carbon ... -
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 ... -
Insights into Structure-Property Relationships via First Principles and Machine Learning Approaches
The increasing concerns about a sustainable future demand accelerated design and development of new materials with enhanced properties. The process of material development immensely depends on the structure-to-property ... -
Investigating the Role of Domain Swapping in Aggregation of Globular Proteins
The broad objective of this thesis involves computationally modeling protein aggregation with special emphasis on the role of cosolvents and misfolded states. Chapter 1 contrasts the effect of biologically relevant co-solvents ... -
Investigation of 1D nanostructures and heterostructures using electron microscopy
Inorganic colloidal nanocrystals are extensively used in various fields such as electronics, sensing, photonics, thermoelectrics and catalysis. The intriguing properties of these colloidal nanocrystals can be attributed ... -
Investigation of Weak Molecular Interactions by Multinuclear NMR Spectroscopic Techniques and Theoretical Computations
The work reported in this thesis contains extensive studies carried out to investigate the weak molecular interactions in small organic molecules by utility of multinuclear and multidimensional NMR spectroscopic techniques ...