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Atto-second Dynamics in Molecular Systems
The thesis describes the attosecond dynamics of small molecular systems, focusing on ionization delay times and hole migration delay times. These time delays are some of the fastest events in electronic dynamics. When an ...
Room Temperature Phosphorescence and Circularly Polarized Luminescence Characteristics of Phosphine Oxides and Phosphoramides
Room temperature phosphorescence (RTP) materials have attracted much attention in recent years owing to their potential applications in organic light-emitting diodes (OLEDs), security writing, time-gated bio-imaging, ...
Machine learning and density functional theory assisted insights into the mechanical and oxidation properties of nickel-based superalloys
Due to global warming and increasing fuel costs, there is a constant thrust toward increasing fuel efficiency and reducing the emissions of gas-turbine engines, which are made out of superalloys. New superalloy materials, ...
Nanomaterials for Magnetism and Catalysis
Nanomaterials possess unique physical and chemical properties allowing for advancement and innovation in diverse scientific and technological fields. The remarkable magnetic and catalytic properties of these nanomaterials ...
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 ...
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, ...
Highly Reactive Ru(II) Complexes Stabilized by Agostic Interaction/N2 Binding: Small Molecule Binding and Utility in Hydrogenation Catalysis
Binding and activation of chemically inert and strong sigma H−X bonds (X = H, B, Si, C) in small molecules such as H2, H3B.NR3, HSiR3, and CH4 have been the subject of intense research interest. The binding of a small ...
Theoretical Studies on Dynamics in Complex Systems: Binary Mixtures, Electrolyte Solutions, Nanoconfined Water, Glass Transition Phenomena, and Boltzmann’s H-function
The thesis reports theoretical and computer simulation studies of the structure and dynamics in several complex systems, namely, aqueous binary mixtures, electrolyte solutions, nanoconfined water, and glass-forming liquids ...
Fluorescence-detected Multidimensional Electronic Spectroscopy (fMES) with a Visible White-light Continuum: New Experimental Approaches and Vibronic Exciton Models
Multidimensional Electronic Spectroscopy (MDES) represents the state-of-the-art optical spectroscopy method within the umbrella of time-resolved four-wavemixing techniques. MDES works by resolving the femtosecond quantum ...
Synergistic Exploration of Oxide Cathode Materials for Potassium-ion Batteries
Since their inception by Sony® in 1991, Li-ion batteries have become dominant in various energy storage applications. However, the ever-growing energy demand coupled with sparsely distributed lithium resources provide ...