Browsing Inorganic and Physical Chemistry (IPC) by Subject "Research Subject Categories::NATURAL SCIENCES::Chemistry::Physical chemistry"
Now showing items 1-15 of 15
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Computational Study of General Relationships in Chemistry: C−C, C−N, and B−B Coupling, B−B Catenation, and 2D Metal Borides
Elements in the periodic table are categorized into four major blocks, main group (MG) elements, transition metals (TM), lanthanides (Ln), and actinides (An), which differ dramatically. Recent studies revealed some interesting ... -
Design and Synthesis of Cyclic Diselenides and Selenenyl Sulfides for Biomimetic Applications
Hydrogen peroxide (H2O2) plays important roles in cell signaling and redox reactions. However, elevated levels of H2O2 and organic peroxides induce oxidative stress, resulting in damage to biomolecules such as DNA, ... -
Design, Synthesis and Optical Characterization of Thiophene Based Luminophore
We successfully designed and synthesized a series of thiophene based luminophores. We were able to modulate the optical band gap of these luminophores by systematically fine-tuning the chemical structure of these compounds. ... -
Identifying Bacterial Species, Detecting Antibiotic Resistance and Susceptibilities in Clinical Samples Using Raman Spectroscopy
Over the past few decades, Raman spectroscopy has found enormous applications in biology and medicine. Raman micro-spectroscopy is highly sensitive to the structure and composition of molecules and their surrounding moieties ... -
Interfacial Studies Using Organized Organic and Inorganic Films
Interfaces play an important role in various fields, such as catalysis, charge transfer / electrochemical processes, chemical reactions, molecular electronics, wetting, and biology. Building functional structures with a ... -
Non-covalent interactions in Crystals and Heterocycles of Sulphur and Selenium
Hydrogen bonding plays a very important role in the fields of both chemistry and biology. Conventionally it is represented as D-H---A, where D is the donor atom, A is the acceptor atom and H is the hydrogen atom. It has ... -
Orbital Engineering Directed Electronic Structure Studies: Design of Pseudo 𝜋 Aromatic Molecules, Borophenes and Borophites
The many ways of using three-membered rings as a design element in molecules and borophenes (2D sheets of boron) will be presented. The underlying design principles require constructing and manipulating molecular orbitals ... -
Rotational Spectroscopic and Computational Studies on Inter/Intramolecular Bonding
The importance of non-covalent interactions cannot be undermined, as it permeates nearly every sphere of chemistry. The hydrogen bond is the most well-known and ubiquitous non-covalent interaction. In recent times similar ... -
Self-assembled Coordination Architectures & Donor- Acceptor Systems: Synthesis, Characterization and Applications
Self-assembled Coordination Architectures & Donor-Acceptor Systems: Synthesis, Characterization and Applications Atul Kumar The extraordinary ability of biological systems to develop complex and functional molecular ... -
Self-Assembled Coordination Architectures for Fluorescence Modulation, Photocatalysis, and Light Harvesting
Self-assembly and noncovalent interactions play a pivotal role in the design of complex, and intricate functional structures. Among several design approaches, metal-ligand coordinationdriven self-assembly has emerged as ... -
Shock tube experimental and advanced computational investigations on pyrolysis of cyclohexane derivatives and C2 + C2 reaction
My thesis involves studying the pyrolysis/thermal decomposition of cyclohexane derivatives (important constituents of conventional transportation fuel). From the literature as well as the composition analysis of two fuels ... -
Shock Tube Investigation and Modeling of Dicyclopentadiene: Fundamental to Application
Dicyclopentadiene (DCPD), a homodimer of cyclopentadiene (C5H6) was chosen for the present study. DCPD can be obtained by dehydrogenation of JP-10 (jet propellant C10H16) which is currently used as aviation fuel. The ... -
Structural and Solvent Effects on Excited State Dynamics of Rhenium(I) Tricarbonyl α-Diimine Complexes: A Time-Resolved Spectroscopic and Computational Study
The nature of the lowest excited state in rhenium(I) complex with 1,10-phenathroline as ligand was first reported by Mark Wrighton and David. L. Morse. Since then many rhenium(I) complexes with different ligands having ... -
Thermal and Femtosecond Laser-Induced CO2-Surface Chemistry on Supported Iron-Oxide Based Nanoparticle Surfaces under UHV
The thesis has been presented in two parts. The 1st part of the thesis focuses on the fundamental understanding of room temperature CO2 adsorption on iron-oxide based NP surfaces. The 2nd part describes the understanding ... -
Towards Electronic Scale Dynamics of Chemical Bonding in Isolated Molecules and Solvated Species
The chemical bonding in molecules and molecular clusters is determined by the nature of the electron density distribution between the atoms. Over the past century, different theories such as Lewis’s bond, valence-bond ...