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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.
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.
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.
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...
Research Topics in Bioactivity, Environment and Energy
This book covers edge-point applications in science and engineering. The chapters discuss the functional properties of advanced engineering materials and biomolecules, improving the comprehension of their chemical physical properties and potential for new technological and medicinal applications. The book presents a small number of experimental techniques and computational simulation models from basic concepts of classical/quantum mechanics, physics, chemistry, biology, statistical methods that can predict important applications and properties of these materials/biomolecules. The content shows how improving design of new systems helps in addressing future world problems (health, energy, food, environment, transportation, housing, clothing, etc.), i.e., almost every aspects of our daily lives.
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.
Don Eugenio Garza Sada. Ideas, acción, legado
“Una enseñanza maravillosa para cualquiera que aspire a ser emprendedor. Este es un libro de la historia de un hombre que supo superar los problemas de su época”. -Fernando Elizondo Barragán “Las páginas de este libro nos muestran las distintas facetas de un hombre que fue capaz de transformar vidas, empresas, instituciones e influir en la vida de su comunidad y país”. -Juan Gerardo Garza Treviño “Don Eugenio Garza Sada fue un humanista, pero no en el sentido de los libros, por las letras clásicas o por la pintura, es humanista en el sentido pleno del tiempo, le interesaba el Hombre. La diferencia entre Garza Sada y los políticos es que él era un hombre de gestión y de pocas palabras, y la mayoría de los políticos son de muchas palabras y de poca acción”. -Javier Garciadiego Dantán
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.
