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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.
Keywords for Latina/o Studies
2018 Outstanding Academic Title, given by CHOICE Magazine Introduces key terms, concepts, debates, and histories for Latinx Studies Keywords for Latina/o Studies is a generative text that enhances the ongoing dialogue within a rapidly growing and changing field. The keywords included in this collection represent established and emergent terms, categories, and concepts that undergird Latina/o studies; they delineate the shifting contours of a field best thought of as an intellectual imaginary and experiential project of social and cultural identities within the US academy. Bringing together 63 essays, from humanists, historians, anthropologists, sociologists, among others, each focused on a s...
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.
The Inclusionary Turn in Latin American Democracies
This volume analyzes how enduring democracy amid longstanding inequality engendered inclusionary reform in contemporary Latin America.
Organizational Transformation and Managing Innovation in the Fourth Industrial Revolution
With the growth and advancement of business and industry, there is a growing need for the advancement of the strategies that manage these modernizations. Adaptation to advancement is essential for the success of these organizations and using the proper methods to accomplish this essential adaptation is paramount. Organizational Transformation and Managing Innovation in the Fourth Industrial Revolution provides innovative insights into the management of advancements and the implementation of strategies to accommodate these changes. The content within this publication examines social engagement, cyber-journalism, and educational innovation. It is designed for managers, consultants, academicians, researchers, and professionals, and covers topics centered on the growth of businesses and how they change alongside the economy and infrastructure.
Improving Biogas Production
This book highlights the current limitations of biogas production and yield and new avenues to improving them. Biogas production and yield are among the most important renewable energy targets for our world. Pursuing an innovative and biotechnological approach, the book presents alternative sources for biogas production and explores a broad range of aspects, including: pre-treatment of substrates, accelerators (enzyme-mediated) and inhibitors involved in the process of obtaining biogas and its yield, design specifications for digesters/modified digesters, managing biogas plants, microbial risk and slurry management, energy balance and positive climatic impacts of the biogas production chain, and the impacts on Human, Animal and Environmental Health (“One Health” concept for the biogas chain).
