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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 ...
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 ...
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 ...
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 ...
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 ...
Development of New Synthetic Methodologies for Selenocysteine, Selenopeptides and β-Seleno Amino Acids”
thesis mainly describes the synthesis
and characterization of novel selenium-containing amino acids for their potential application in
redox reactions. Several β-seleno-α-amino acids have been synthesized and fully ...
Theoretical Studies of Skewed Spin Ladders and Polycyclic Aromatic Hydrocarbons
This thesis is an effort to understand electronic structure and optical properties of low-dimensional
conjugated molecules such as polyatomic aromatic hydrocarbons and nanoribbons composed
of perylene monomers in addition ...
Tuning crystal structures with weak interactions: From solid solutions to stoichiometric cocrystals
This thesis shows that when two organic compounds A and B are cocrystallized and the
A∙∙∙B interactions are neither completely isotropic nor anisotropic enough to cause the formation
of a stoichiometric cocrystal AxBy, ...
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, ...
From collective relaxation phenomena to phase separation in binary mixtures and some contributions to the hydration dynamics in the vicinity of biologically active molecules
The thesis presents detailed results of theoretical analyses based on extensive computer
simulation studies with an aim to explore, quantify whenever possible, and
understand the collective excitations, relaxation processes ...