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Superhalogens
This brief introduces the reader to the topic of superhalogens, a special class of atomic clusters that can potentially mimic the behavior of halogen atoms. It provides an introduction to the history of superhalogens, their conceptualization, and experimental confirmation and discusses in detail their properties and various applications. Some of the applications analyzed in the text include their potential use in the design of superacids, electrolytes for Li-ion batteries, and organic superconductors as well as their use in ionic liquids. The latest developments in the field are also presented. This brief is of great interest to graduates and researchers working at the interface of chemistry, physics, and materials science.
DFT-Based Studies On Atomic Clusters
DFT-Based Studies On Atomic Clusters explores the structures, properties, and applications of a variety of atomic clusters using density functional theory (DFT) methods to offer a simple and comprehensive explanation of the subject. The book is organized into seven chapters. Chapter 1 introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. Chapter 2 discusses the optimization of atomic clusters using various algorithms. Chapters 3, 4, and 5 cover the applications of DFT methods on chemical interactions involving metal complexes and ions. Chapter 6 is devoted exclusively to molecular clusters for completeness. Chapter 7...
DFT Based Studies on Bioactive Molecules
This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features: · ...
Computational Studies
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Superhalogens and Superalkalis
Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions. The book details how these substances possess not only unusual structures but also unique properties which can be exploited for various applications. Superhalogens’ strong oxidizing capacity, resulting from their high-electron affinity, leads to their applications in the design of superacids, organic superconductors, and ionic liquids. The low ionization energy of superalkalis enables them to act as strong reducing agents, making them useful in the design of superbases ...
Advanced Hybrid Nanomaterials for Energy Storage
Integrating nanotechnology and sustainable energy frontiers, Advanced Hybrid Nanomaterials for Energy Storage explores the groundbreaking field of material design at the nanoscale for next‐generation energy storage solutions. This comprehensive text delves into the synthesis, characterization, and optimization of hybrid nanomaterials developed by combining the advantageous properties of diverse materials. This diverse range of materials includes metal oxides, carbon nanostructures, biopolymers, and functionalized surfaces. These materials have the potential to revolutionize energy storage technologies such as batteries and supercapacitors due to their synergistic properties and innovative ...
Advanced Materials for Pharmaceutical Wastewater Treatment
Effluents generated from the pharmaceutical industry contain organic and inorganic contaminants that create potential threats to human health and the environment. Pharmaceuticals cannot be effectively removed by conventional wastewater treatment plants owing to the complex composition, high concentration of organic contaminants, high salinity, and biological toxicity of pharmaceutical wastewater. This book provides an overview of the production and environmental impacts of pharmaceutical compounds and their advanced treatment methods, with a focus on advanced materials used for removing pharmaceutical contaminants from wastewater. Provides an overview of the current state of advanced researc...
Polyampholytes in Advanced Polymer Science and Emerging Technologies
Polyampholytes are unique polymers containing acid/base and/or anionic/cationic groups in the main or side chains. Water-soluble and water-swelling polyampholytes exhibit properties that provide broad potential as structural biomaterials, drug delivery and chemo-mechanical systems, biosensors, energy storage devices, supercapacitors, and actuators, among others. This monograph reviews the innovative studies in this field over the past two decades, with the aim to analyze and systematize the literature in the context of emerging technologies. Offers a multidisciplinary perspective covering polyampholytes, polybetaines, and polyzwitterions in nanotechnology, biotechnology, medicine, catalysis,...
2D Semiconductors for Environmental Remediation
This book gives a comprehensive description of various aspects of 2D semiconductors including their synthesis, surface science, characterizations, and their allied application in environmental remediation including air and water purification, oil-water separation, hydrogen production, and CO2 removal. The electronic and optoelectronic enhancement properties of these semiconductors with bandgap engineering, doping, and chemical functionalization for various applications are exemplified. Features: Provides focus on the application of 2D semiconductors for environmental applications. Covers the fundamental understanding of material design, fabrication, defect engineering, physical and chemical ...
