Browsing Division of Chemical Sciences by Subject "Theoretical Chemistry"
Now showing items 1-20 of 20
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Analysis Of Intermolecular Interactions In Pharmaceutical Salts And Cocrystals
(2013-07-17)The studies on cocrystals and salts presented in the the chapters clearly bring out the influence of intermolecular interactions as the main evaluators of the cocrystal-salt regime. The observations made in Chapter 2 ... -
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 ... -
Disorder, Polymorphism And Co-Crystal Formation In Molecular Crystals : An In-Depth Study In Terms Of Weak Intra- And Intermolecular Interactions
(2011-09-21)Three distinct aspects, disorder, polymorphism and co-crystal formation have been addressed in molecular crystals in terms of intra- and intermolecular interactions involving halogens, weak hydrogen bonds and van der Waals ... -
Investigation Of Transition Metal Oxides Of Perovskite, Pyrochlore And Rutile Structures Towards Realization Of Novel Materials
(2011-01-21)Materials chemistry is essentially concerned with the design/synthesis of new solids endowed with functional properties that could be of relevance to today’s materials technology. Among the large variety of solid materials ... -
Investigations Of Open–framework Structures Based On Main Group, Transition Metal And Actinide Elements
(2013-02-07)Open–framework inorganic materials are an important class of compounds because of their many applications in the areas of ion–exchange, separation and catalysis. Ever since the discovery of microporous aluminophosphates ... -
Novel Synthesis Of Transition Metal And Nobel Metal Ion Substituted CeO2 And TiO2 Nanocrystallites For Hydrogen Generation And Electro-Chemical Applications
(2011-06-30)Ceria based materials have attracted a great deal of interest particularly in area of UV shielding, oxide ion conductivity, solid state electrolyte for fuel cells, automotive exhaust catalysis, water gas shift (WGS) reaction ... -
Phosphorus(III) Ligands Based On The P-N-P Skeleton And Their Transition Metal Complexes
(2009-06-05)There is considerable current interest in the design and synthesis of new phosphorus ligands and their transition metal complexes in view of their potential applications in homogeneous catalysis. The present study is ... -
Polynuclear Coordination Assemblies : Synthesis, Crystal Structures And Magnetic Behavior
(2013-05-23)Construction of polynuclear metal assemblies from discrete 0D clusters to extend 3D networks, comprised of metal ions and bridging organic/inorganic ligands has attracted immense attention, owing to their intriguing network ... -
Quadratic Optical Nonlinearity And Geometry Of 1:1 Electron Donor Acceptor Complexes In Solution
(2010-06-04)The knowledge of geometry of molecular complexes formed via molecular association in solution through weak interactions is always important to understand the origin of stability and function of an array of molecules, ... -
Rotational Specroscopic And Theoretical Investigations Of Non-conventional Hydrogen Bonds
(2014-11-12)The nature of interactions within a molecule, i.e. chemical bonding, is well understood today. However, our understanding about intermolecular interactions, which has great relevance in nature, is still evolving. Historically ... -
Self-Assembly Of Discrete Molecular Architectures : Design, Synthesis And Characterization
(2013-07-16)Stepwise covalent synthesis of large molecules is often time consuming and laborious and thus generally ends in a low yield of the target product. It is also difficult to achieve a large desired product where the controlling ... -
Spontaneous Light Emission from Molecular Junctions
Abstract: The study of light emission [1] from a molecular junction is recently gaining research interest. This has direct relevance to develop novel optoelectronic devices [2] and to understand light-matter interaction ... -
Stimuli Responsive Multilayer Thin Films And Microcapsules Of Polymers Via Layer-By-Layer Self-Assembly
(2013-06-03)The present thesis focuses on the selection of polymers and methods to fabricate stable and stimuli responsive multilayer self-assembly via layer-by-layer (LbL) approach. The polymers utilized in this study are biodegradable ... -
Structure, Organization And Phase Transitions In Anchored Alkyl Chain Bilayers In Layered Organic-Inorganic Hybrids
(2009-04-09)This thesis deals with the conformation and phase-transitions in anchored alkyl chain bilayer assemblies in organic-inorganic hybrids. The alkyl chain bilayers in organic-inorganic hybrids bear a striking resemblances to ... -
Synthesis, Structure And Photocatalysis Of Orthovanadates, Novel Approaches For The Crystallization Of Anhydrous Nucleobases And Ab Initio Structure Determination Of A Drug Intermediate From Powder X-ray Diffraction Data
(2010-10-13)The thesis begins with a brief introduction and relevant literature references. The novelty of synthesis, methodology and results of the work reported in the thesis and highlighted subsequently. The thesis consist of three ... -
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 ...