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A Computational Study of C-H Binding, C-H Activation and Fluxional Processes of d6 Half- Sandwich Complexes
(2017-11-24)Significant developments have been made in the field of C–H activation. However, various disadvantages, mainly low reactivity and selectivity, limit their usage in large-scale synthesis. It is crucial to understand the ... -
Computational Study of General Relationships in Chemistry: C−C, C−N, and B−B Coupling, B−B Catenation, and 2D Metal Borides
Elements in the periodic table are categorized into four major blocks, main group (MG) elements, transition metals (TM), lanthanides (Ln), and actinides (An), which differ dramatically. Recent studies revealed some interesting ... -
A Computational Study Of Ion Crystals In Paul Traps
(2013-06-11)In this thesis we present a computational study of “ion crystals”, the interesting patterns in which ions arrange themselves in ion traps such as Paul and Penning traps. In ion crystals the ions are in equilibrium due to ... -
Computational Study Of Long Chain N-alkane Binary Mixture Adsorption In Silicalite Under Conditions Of High Loading
(2017-05-21)The study of adsorption of n-alkanes in zeolite pores represents both a fundamental problem in molecular thermodynamics and also a problem with substantial industrial importance. Until mid 19th century, adsorption was ... -
Computational study of membrane driven secondary structural changes in proteins
Conformational changes in proteins, the most abundant biomolecule found in all living organisms, are ubiquitous and triggered by several factors essential for protein function. Protein conformational changes typically occur ... -
A Computational Study Of Nucleophilic Attacks In Organometallic Complexes
(2012-04-23)A wide variety of computational methods are available for exploring molecular structures and reactivity in chemistry. These range from molecular mechanics calculations allowing determination of the geometry of a molecule ... -
Computational Study of Stokesian Suspensions using Particle Mesh Ewald Summation
(2018-07-18)We consider fast computation methods for simulation of dynamics of a collection of particles dispersed in an unbounded Stokesian suspension. Stokesian suspensions are of great practical interest in the manufacturing and ... -
A Computational Study of Structural and Thermo-Mechanical Behavior of Metallic Nanowires
(2018-04-11)This thesis is an attempt to understand ways to improve thermo-mechanical and structural properties of nano-structured materials. A detailed study on computational design and analysis of metallic nanowires is carried out. ... -
A computational systems biology approach for elucidating molecular features of primary and metastatic melanoma
Malignant melanoma, a cancer arising from melanocytes, is reported to have one of the fastest growing incidence rates worldwide, and is considered to be one of the most aggressive human malignancies. According to the ... -
Computer Assisted Evaluation Of Student Performance In An Engineering Course
(2009-04-29)Increasing enrollment of students and declining availability of qualified and experienced faculty are leading to increased assessment loads of the existing faculty. Moreover, the assessment techniques are changing drastically ... -
Computer Modeling and Molecular Dynamics Simulation Of Angiogenins And Its Ligand Bound Complexes
(Indian Institute of Science, 2006-05-04)Computational structural biology Even with rapid advances in structure determination methods, there is a long gap to be bridged between the number of proteins that have been sequenced and the number whose three-dimensional ... -
Computer Modelling Studies On DNA Triple Helices
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Computer Simulation Studies Of Phase Transition In Soft-Condensed Matter : Isotropic-Nematic, Gas-Liquid, And Polymer Collapse
(2011-03-16)The present thesis reports computer simulation studies of several phase transition related phenomena in a range of soft-condensed matter systems. A coherent unifying theme of the thesis is the understanding of dynamics of ... -
Computerized Landmarking And Anthropometry Over Laser Scanned 3D Head And Face Surface Meshes
(2008-01-11)Understanding of the shape and size of different features of human body from the scanned data is necessary for automated design and evaluation of product ergonomics. The traditional method of finding required body dimensions ... -
Computing Contour Tress for 2D Piecewise Polynomial Functions
Contour trees are extensively used in scalar field analysis. The contour tree is a data structure that tracks the evolution of level set topology in a scalar field. Scalar fields are typically available as samples at ... -
Concentration Gradient Driven Natural Convection in Soluble Lead Redox Flow Batteries
Low cost and long cycle-life energy storage systems are needed to harness renewable sources of energy at large scale. Among the options available, redox ow batteries (RFB) offer the maximum potential. The vanadium based ... -
Conceptualisation, Development and Validation of Energy Internet for a Transitioning Electricity System
Globally, the national electricity systems are in the midst of aggressive transitions. A shift from large-scale conventional fossil-fuel based power generation systems to large number of small-scale distributed renewable ... -
Conceptualization And Measurement Of Organizational Patent Externalization Potential In R&D : Insights For Organization Design And Practice
(2011-03-01)Organizations have realized that they need to develop and strategically utilize their patent portfolios in order to maintain sustainable competitive advantage. This requires a change in the organization design and practice. ... -
Concrete Fracture And Size Effect - Experimental And Numerical Studies
(2010-10-14)Most materials including concrete have pre-existing flaws or defects. The fracture energy of concrete is a basic material property needed to understand fracture initiation and propagation in concrete. Whether fracture ...