Division of Chemical Sciences: Recent submissions
Now showing items 1-20 of 887
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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 ... -
Studies of Pyridoneimine in Site-Selective Functionalization of Carbohydrates and in Multivalent Phenomenon
Carbohydrates are functionally rich biomolecules with multiple hydroxy functionalities. As a result, the most often practiced chemical route is to install protecting groups that permit selective functionalization at the ... -
An Exploration of Molecular Recognition Mechanisms and Ligand Induced Transitions in Biomolecules
Molecular recognition refers to processes through which biological macromolecules interact with each other or other small molecules through noncovalent interactions to form specific complexes. Applying molecular recognition ... -
Studies on Iron(III) Complexes for Cellular Imaging and Targeted Photodynamic Therapy
Cancer is caused by uncontrolled division of abnormal cells. Surgery, chemotherapy, and radiation therapy are most widely used for its treatment. However, due to serious limitations of these traditional treatment modalities, ... -
Growth and Characterization of Single crystalline VO2 Heterostructures
Vanadium dioxide is a strongly correlated material with a temperature driven metal-to-insulator transition (MIT) near room temperature (~340 K). This electronic transition is accompanied by a structural transition from ... -
Transition in the Conformational Ensemble of Intrinsically Disordered Proteins: Implications for Phase Separation and Aggregation
Intrinsically disordered proteins (IDPs) are enriched with charged and polar residues and lack a unique three-dimensional structure. Due to the high fraction of charged residues, IDPs are disordered and dynamic, transitioning ... -
Mechanistic Insights into the Chemical and Electronic Doping for Advanced Optoelectronic, Catalytic, and Quantum Applications
Doping via the incorporation of ionizable entities within solid-state materials represents a promising strategy for the generation of mobile or localized charge carriers. Conventionally, doping has been perceived as an ... -
Cp2Ti(III)Cl-Mediated Endo- and Exo-Radical Cyclization: Synthesis of a Tri-nor-guaiane Sesquiterpene Isoclavukerin A, Terpenoid Bicyclic Lactones and Synthetic Studies Towards the Total Synthesis of Scabrolide A
Radical cyclization strategy always gives an expedient access to complex molecular scaffolds present in many bioactive natural products. In this research work, a systematic study is undertaken to investigate the less ... -
Synthesis, Structure, White-light Emission, Sensing and Catalytic Studies on Metal-organic Framework (Mof) Compounds
Metal Organic Framework (MOF) compounds are now recognized as a distinctive area of research in the fields of chemistry, materials, and other related sciences. The MOF compounds offer many potential applications towards ... -
Investigation of machine learning and deep learning methodologies for applications in biomechanics, additive manufacturing, and microstructure fingerprinting: A Biomaterialomics approach
Traditional approaches to developing biomaterials and implants require intuitive tuning of process variables, long innovation cycle, and high costs. Accelerating the production of personalized, implantable biomaterials and ... -
Harnessing Strained Systems: Arynes, Donor Acceptor Cyclopropanes, and Bicyclobutanes in Annulations, Multicomponent Couplings and Insertion Reactions
More than a century ago, the discovery of aryne intermediates proved to be a valuable addition to the toolkit of organic chemists, enabling the synthesis of a diverse range of molecules using these electrophilic ... -
N-Heterocyclic Carbene-Catalyzed Enantioselective Synthesis of Dihydrothiopyranones, Functionalized Benzofurans and Extending Michael Acceptor Aldimine Umpolung
Carbenes exhibit high reactivity as divalent species with six electrons in their valence shell. Their electrophilic nature arises from an incomplete octet. However, when a heteroatom is introduced adjacent to the carbene ... -
Lanthanide-derived Photoluminescent Hydrogels for Analytical Screening of Norfloxacin, Ofloxacin, α-Chymotrypsin, and Gossypol
Supramolecular gels are soft substances made of elastic cross-linked three-dimensional network connected by noncovalent interactions such as hydrogen bonds, hydrophobic interactions, donor-acceptor interactions, π- π ... -
Nuclear quantum effects in gas-phase systems with large amplitude motions: A study of 2-fluoroethanol, ethylene glycol, and H3O2
This thesis explores the role of nuclear quantum effects in selected systems containing large amplitude motion through path integral simulations. Recent works have explored molecules with such floppy modes and examined ... -
Engineering Dielectric Properties of Nanomaterials
Metallic nanostructures can exhibit plasmonic modes due to coherent oscillations of the free electrons under electromagnetic excitations. Therefore, they find diverse applications in optical sensing, photonics, and ... -
A Few Case Studies of CO2 and O2 Electrocatalysis in Energy Storage
Li-ion batteries has been a resounding success in the domain of portable applications such as electronic devices and are being increasingly explored in electric vehicles and grid storage. Conventional Li-ion batteries ... -
Self-Assembled Hosts for Applications in Guest Binding and Catalysis
Living organisms can perform complex chemical reactions precisely in the confined pockets of enzymes. In this regard, numerous aesthetic 2D and 3D discrete architectures have been constructed using metal-ligand coordination ... -
Studies on Bodipy-platinum(Ii/Iv) Conjugates for Cellular Imaging and Photodynamic Therapy
Cancer emerges from the abnormal proliferation of aberrant cells. Amidst a multitude of treatment options, chemotherapy is widely used as a viable methodology. Despite its widespread use, it is encumbered with significant ... -
Synthesis and Modulation-Doping of VO2 (001) Epitaxial Thin Film Heterostructures
Correlated electron materials (CEMs) host a rich variety of condensed matter phases. Vanadium dioxide (VO2) is a prototypical CEM that undergoes a temperature-driven metal-to-insulator transition (MIT) at ~340 K accompanied ... -
Expanding the Possibilities of Multifunctional Gelatin Methacrylol Bioinks for 3D Bioprinting of Complex Biomimetic Tissue Constructs
Tissue engineering, or the construction of complex tissue-like structures for injured tissue replacement and regeneration, has been a subject of investigation over the last thirty years. In the last decade, there has been ...