Browsing Division of Chemical Sciences by Subject "Density Functional Theory"
Now showing items 1-9 of 9
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Ab-initio Modeling and Designing of Materials for Thermoelectrics, Optoelectronics and High Temperature Applications
Designing a material for a particular application requires an atomistic understanding of its properties. Recent development in first principles methods and supercomputing speeds has enabled researchers to compute materials ... -
Computational Studies On Macropolyhedral Boranes And Metallaboranes
(2011-01-11)The analysis of nature of bonding in non-classical structures is always an intriguing area of research. Typical examples of such systems are polyhedral boranes that exhibit fascinating cluster bonding where the traditional ... -
Constructing transition metal-based heterostructure nanomaterials for electrocatalysis
Storing renewable energy into chemical bonds like hydrogen as a carbon-neutral energy carrier to deliver the energy demands is gaining attention. However, the popular hydrogen production route by water electrolysis involves ... -
Experimental And Theoretical Studies Of Strongly Correlated Multiferroic Oxides
(2011-05-23)This thesis presents the synthesis and investigations of physical and chemical properties of multiferroic materials experimentally as well as theoretically. Multiferroics are materials in which at least two of the three ... -
Exploring Topological Phases of Matter using Density Functional Theory and Machine Learning Approaches
Topological phases of matter such as topological insulator (TI), quantum anomalous Hall insulator (QAHI), nodal line semimetal (NLSM), and triple point metal (TPM) can be realized by manipulating the spin-orbit coupling ... -
Intermolecular Interactions In Molecular Crystals : Quantitative Estimates From Experimental And Theoretical Charge Densities
(2011-10-03)The thesis entitled “Intermolecular Interactions in Molecular Crystals: Quantitative Estimates from Experimental and Theoretical Charge Densities” consists of four chapters and an Appendix. Chapter 1 highlights the principles ... -
Investigation of Structural and Electronic Aspects of Ultrathin Metal Nanowires
(2018-02-11)The constant trend of device miniaturization along with ever-growing list of unusual behaviour of nanoscale materials has fuelled the recent research in fabrication and applications of ultrathin (~2 nm diameter) nanowires. ... -
Overcoming Challenges Associated with Hydrogen Storage Efficiency and Fuel Cell Catalysis : An Ab Initio Study
Fuel cells offer the best solution to the imminent energy and environmental crisis staring at our face, urging the scientific community to overcome all the challenges faced by its effective commercialization. These harness ... -
Tuning Electronic Properties of Low Dimensional Materials
(2017-11-22)Discovery of grapheme has paved way for experimental realization of many physical phenomena such as massless Dirac fermions, quantum hall effect and zero-field conductivity. Search for other two dimensional (2D) materials ...