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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.
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.
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.
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.
Literature Reviews
This book begins by introducing the topic of knowledge in literature, including its scientific foundations. Due to the ever-increasing number of scientific publications, literature reviews are becoming more and more essential to stay updated. Literature Reviews describes an innovative system for creating systematic literature reviews, through reviewing, analyzing, and synthesizing scientific and technological literature. It then discusses systematic literature reviews, content analysis, and literature synthesis separately, before presenting the methodology to combine them in one process. It showcases computational tools to aid in this technique and offers examples of the method in action. Finally, the book takes a new of future developments in the subject. This book is of interest to graduate students, as well as researchers and academics, helping them to deepen insights and improve skills needed to conduct thorough literature reviews.
Carlos Lacerda, Brazilian Crusader
Playwright, journalist, and spectacularly successful governor, Carlos Lacerda was Brazil's foremost orator in the 20th century and its most controversial politician. He might have become president in the 1960s had not the military taken over. In the words of eminent historian José Honório Rodrigues, "No one person influenced the Brazilian historical process as much as Carlos Lacerda from 1945 to 1968." In this volume, the first of a two-volume biography, Professor Dulles paints a portrait of a rebellious youth, who had the willfulness of his prominent father and who crusaded for Communism before becoming its most outspoken foe. Recalling Lacerda's rallying cry, "Brazil must be shaken up," ...
Carlos Lacerda, Brazilian Crusader: The years 1914-1960
Journalist and spectacularly successful governor, Carlos Lacerda was Brazil's foremost orator in this century and its most controversial politician. He might have become president in the 1960s had not the military taken over. In the first volume, John F. W. Dulles paints a portrait of a rebellious youth, who had the willfulness of his prominent father and who crusaded for Communism before becoming its most outspoken foe. Recalling Lacerda's rallying cry, Brazil must be shaken up, Dulles traces the career of the journalist whose unsparing attacks on the men in power led authorities to imprison him and employ thugs who pummeled him physically. Lacerda's spirited oratory helped him become Brazil's most popular congressman, but it scared the rulers of Brazil, who prohibited the broadcast of his speeches after he returned from exile in 1956. Their effort to deprive him of his mandate stirred the entire nation and culminated in one of the most dramatic sessions ever held in the Chamber of Deputies.
