Browsing Division of Chemical Sciences by Title
Now showing items 1251-1270 of 1391
-
Theoretical studies of barrierless and very low barrier chemical reactions in solution
The above review of experimental investigations on the photophysics of stilbene and related compounds and the torsional dynamics of TPM in dyes in condensed phase clearly indicate a strong influence of viscosity and polarity ... -
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 Dynamics in Complex Systems: Liquids, Polymer Dimerization and Non-Equilibrium FRET
The thesis presents theoretical and computer simulation studies of dynamics in several complex systems, namely, electrolyte solutions, aqueous binary mixtures, nanoconfined binary mixtures, polymer dimerization, and ... -
Theoretical studies of electronic effects on structure and reactivity of highly unsaturated organic systems
The thesis entitled “Theoretical Studies of Electronic Effects on Structure and Reactivity of Highly Unsaturated Organic Systems” involves the elucidation of molecular and electronic structures, energetics, and reactivity ... -
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 novel electronic effects in radicals and radical ions
The thesis entitled "Theoretical Studies of Novel Electronic Effects in Radicals and Radical Ions" consists of five chapters. Chapter I is a general introduction to the various techniques that are commonly employed to study ... -
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 ... -
Theoretical studies of structural and electronic effects in organic reactions
The thesis entitled “Theoretical Studies of Structural and Electronic Effects in Organic Reactions” involves computational investigations of various factors influencing organic reactivity. Several classes of reactions of ... -
Theoretical Studies Of The Thermodynamics And Kinetics Of Selected Single-Molecule Systems
(2013-02-25)This thesis is a report of the work I have done over the last five years to study thermodynamic and kinetic aspects of single-molecule behavior in the condensed phase. It is concerned specifically with the development of ... -
Theoretical studies on collective orientational relaxation, solvation dynamics and electron transfer reactions in dense dipolar liquids
In this thesis, a microscopic study of the collective orientational relaxation and its role in the dynamics of solvation and electron transfer reactions in dense dipolar liquids is presented. The origin of collective ... -
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 ... -
Theoretical studies on Electronic effects in organic molecules and reactive intermediates
MNDO calculations on a number of model systems reveal the electronic origin of the remarkable acceleration in the Cope rearrangement of a tetracyclic molecule in acidic medium. The methodology was first established to be ...