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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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, ...