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Density Functional Theory Calculations
This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.
Density Functional Theory
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.
Titanium Dioxide
Titanium dioxide is mainly used as a pigment and photocatalyst. It is possible to find it in food, cosmetics, building materials, electric devices, and others. This book contains chapters about characteristics of anatase and rutile crystallographic structure of titanium dioxide and the use of theoretical calculation for photoactivity determination.
Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies
In this book, the authors discuss some of the main challenges and new opportunities in science and engineering research, which involve combining computational and experimental approaches as a promising strategy for arriving at new insights into composition–structure–property relations, even at the nanoscale. From a practical standpoint, the authors show that significant improvements in the material/biomolecular foresight by design, including a fundamental understanding of their physical and chemical properties, are vital and will undoubtedly help us to reach a new technological level in the future.
Functional Properties of Advanced Engineering Materials and Biomolecules
This book shows how a small toolbox of experimental techniques, physical chemistry concepts as well as quantum/classical mechanics and statistical methods can be used to understand, explain and even predict extraordinary applications of these advanced engineering materials and biomolecules. It highlights how improving the material foresight by design, including the fundamental understanding of their physical and chemical properties, can provide new technological levels in the future.
Application of Titanium Dioxide
Titanium dioxide is mainly used as a pigment and photocatalyst. It is possible to find it in food, cosmetics, building materials, electric devices, and others. This book contains chapters about application of titanium dioxide in different branches of economy such as the agriculture, the food industry, the medicine, the cosmetics, the water treatment technologies, and the semiconductors.
Handbook of Fruit Wastes and By-Products
Processing of fruits produces large volumes of wastes and by-products, which can create environmental problems. However, these fruit processing residues have amazing nutritional composition, containing good amounts nutrients and biofunctional components. So, the current trend in the present world it to efficiently utilize these fruit wastes and byproducts and minimizing their impact on the environment. Proper utilization of fruit processing wastes and by‐Products would not only emerge as a source of extra profit to the fruit processing industry but also will help in lessen the environment pollution due to these fruit processing byproducts. ‘Handbook of Fruit Wastes and By‐Products: Che...
Two Dimensional Transition Metal Dichalcogenides
This book presents advanced synthesis techniques adopted to fabricate two-dimensional (2D) transition metal dichalcogenides (TMDs) materials with its enhanced properties towards their utilization in various applications such as, energy storage devices, photovoltaics, electrocatalysis, electronic devices, photocatalysts, sensing and biomedical applications. It provides detailed coverage on everything from the synthesis and properties to the applications and future prospects of research in 2D TMD nanomaterials.
Syntheses and Applications of Carbon Nanotubes and Their Composites
Carbon nanotubes are rolled up graphene sheets with a quasi-one-dimensional structure of nanometer-scale diameter. In these last twenty years, carbon nanotubes have attracted much attention from physicists, chemists, material scientists, and electronic device engineers, because of their excellent structural, electronic, optical, chemical and mechanical properties. More recently, demand for innovative industrial applications of carbon nanotubes is increasing. This book covers recent research topics regarding syntheses techniques of carbon nanotubes and nanotube-based composites, and their applications. The chapters in this book will be helpful to many students, engineers and researchers working in the field of carbon nanotubes.
