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Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions
(2018-08-11)
Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, ...
Studies on Oxovanadium(IV) Complexes for Photocytotoxicity and Cellular Imaging
The thesis work deals with different aspects of the chemistry of oxovanadium(IV) complexes, their interaction with DNA, photo-induced cleavage of double-stranded DNA, photocytotoxic effect on cancer and normal cells in ...
Anomalous Diffusion in a Rearranging Medium Diffusing Diffusivity Models
Diffusion processes, because of their applications to a wide range of phenomena, have been a subject of great scientific interest ever since Einstein formulated the celebrated theory of Brownian motion. Brownian motion is ...
Chemistry of Ru(II) Complexes Bearing N-heterocyclic Carbene, Hydride, and Dihydrogen Ligands : Synthesis, Mechanistic Insights, and Applications
Introduction
N-heterocyclic carbenes (NHC) are strong donors and weak acceptors. Also, NHC forms strong metal-carbon bonds in metal complexes and hence complexes bearing NHC ligands are in general, thermally stable. ...
Electrocatalytic Oxidation of Organic Molecules on Nanostructured Metals on PEDOT Surface
Availability of appropriate forms of energy is one of the basic needs of the society. The demand for worldwide energy has been increasing, while the conventional energy sources have been depleting fast. As the present main ...
Investigations on the Pi Distortivity Problem and On the Use of Single Atom Thick Layers as Filters
It has traditionally been believed that pi-electrons stabilize the D6h structure of benzene. However, this was questioned both using theoretical arguments, as well as circumstantial, experimental evidence. The theoretical ...
New Class of Tricoordinate Boron Based Donor-Acceptor (D-A) Systems Exhibiting External Stimuli Responsive Properties, Delayed Emission and Room Temperature Phosphorescence
The main thrust of this thesis is the design and development of a new class of boron-based acceptors, with a substituent which maintains good electronic coupling between boron and the other substitutes on boron, without ...
Raman and IR Spectroscopic Studies of Bacteria, Endotoxin, DNA and Lipoproteins
In the past few decades, vibrational spectroscopy has emerged as a powerful technique in biomedical research. Raman and IR spectroscopy, which are based on signatures specific to molecular vibrations, has found a wide ...
Charge and Heat Transport in Low-dimensional Quantum Systems
Transport of electrons through low-dimensional quantum conductors like nano-junctions has
been actively pursued research area for the last few decades. Experimental studies on nano-junctions
are nowadays routinely carried ...
Electrochemical Conversion of Methyl Ketones to Esters
The need for sustainable and efficient organic synthesis has inspired chemists to embrace classic technologies like electrochemistry and photochemistry. In addition to being an environmentally benign method to synthesize ...