Browsing Division of Chemical Sciences by Title
Now showing items 799-818 of 894
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Theoretical And Spectroscopic Studies On Weakly Bound Complexes And Acetylene
(2010-09-03)Atoms construct the molecules and molecules construct the material substances (with the exceptions as well, e.g.., metals, where atoms directly construct the material substances). Intermolecular interactions play an important ... -
Theoretical Approaches For Modelling Molecular Magnetism
(2010-10-05)In this thesis we have developed electronic and spin model Hamiltonians to understand magnetism in molecule based magnets like photomagnets, high-nuclearity transition metal complexes and single molecule magnets. In ... -
Theoretical Approaches to the Study of Fluctuation Phenomena in Various Polymeric Systems
(2018-04-05)The goal of this thesis has been to throw light on a selection of open problems in chemical and biological physics using the general principles of statistical mechanics. These problems are all broadly concerned with the ... -
Theoretical investigation of H atom tunneling in Catecholate Monoanion: A combined time-independent and time-dependent quantum mechanical study
This thesis presents a combined time-independent and time-dependent quantum mechanical study of a system, Catecholate Monoanion (CM) for the study of H atom tunneling. It has an intramolecular H bond leading to a symmetric ... -
Theoretical Investigation of H-Bonded O-H Vibrations, H-Atom Transfer and C-H Vibrations via Empirical Valence Bond and Local Mode Based Models
In this thesis, I have presented my work on properties of hydrogen(H) bonded systems, H-atom transfer reaction in solution and molecular vibrational spectra through theoretical inves-tigations. The studies are based on two ... -
Theoretical Investigation of OPTO-Electronic Processes in Organic Conjugated Systems Within Interacting Models : Exact Diagonalization and DMRG Studies
(2018-05-21)The present thesis deals with a theoretical study of electronic structures in -conjugated molecular materials with focus on their application in organic elec-tronics. We also discuss a modified and efficient symmetrized ... -
Theoretical Investigations Of Structure, Energy And Properties Of A Few Inorganic Compounds
(2010-08-11)This thesis reports the theoretical investigations aimed at understanding the structure, stability and properties of a few inorganic compounds. The first chapter presents an introductory overview of the theories used to ... -
Theoretical Investigations On A Few Biomolecular Rate Processes
(2008-10-14)Traditional topics such as physics, chemistry and mathematics have immensely changed the world in the twentieth century, but the twenty-first century seems to be that of soft condensed matter physics, which has already ... -
Theoretical studies of chemical dynamics in complex systems: Nanoconfined water, microdroplets, biomolecular hydration layer, and water-mediated protein association
The thesis contains theoretical studies of the structure and dynamics in different complex systems. Depending on the systems and properties of interest we divide the thesis into five parts. In the first part, we study ... -
Theoretical Studies Of Electronic Excitation Energy Transfer Involving Some Nanomaterials
(2013-10-21)Electronic Excitation Energy Transfer is an important intermolecular photophysical process that can affect the excited state lifetime of a chromophore. A molecule in an electronically excited state can return to the ground ... -
Theoretical Studies Of Electronic Properties And Electronic Processes In Conjugated Molecules
(2011-07-08)This thesis deals with theoretical studies of electronic properties of organic conjugated molecules. The first chapter introduces different classes of organic conjugated molecules which possess high hole mobility, large ... -
Theoretical Studies of Energy Transport in Complex Systems
(2018-05-09)Photosynthesis involves the absorption of photons by light-harvesting pigments and the subsequent transfer of excitation from the absorption centre to the reaction centre. This highly efficient phenomenon of excitation ... -
Theoretical Studies Of Fullerenes And Fullerene Derivatives
(Indian Institute of Science, 2005-04-29)The detection of Ceo and Cro in 1985 and the subsequent development of a preparative procedure have opened up a new area of research in carbon chemistry. The study of physico-chemical properties of these molecules is ... -
Theoretical Studies Of pie-Facial Selectivity In Organic Reactions
(Indian Institute of Science, 2005-06-15)he thesis entitled "Theoretical Studies of pie-Facial Selectivity in Organic Reactions" involve a computational examination of a suitable reactivity problem in organic chemistry. Systematic and efficient -procedures have ... -
Theoretical Studies of Polymer Dynamics in Confined Spaces
The growing use of micro- and nano-fabricated devices to study complex biological processes has made it increasingly important to understand the effects of confinement on macromolecular behaviour. In this thesis, I will ... -
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 ...