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Prediction and Calculation of Crystal Structures
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years ...
Recent Advances of the Fragment Molecular Orbital Method
This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both r...
Organic Optoelectronic Materials
This volume reviews the latest trends in organic optoelectronic materials. Each comprehensive chapter allows graduate students and newcomers to the field to grasp the basics, whilst also ensuring that they have the most up-to-date overview of the latest research. Topics include: organic conductors and semiconductors; conducting polymers and conjugated polymer semiconductors, as well as their applications in organic field-effect-transistors; organic light-emitting diodes; and organic photovoltaics and transparent conducting electrodes. The molecular structures, synthesis methods, physicochemical and optoelectronic properties of the organic optoelectronic materials are also introduced and described in detail. The authors also elucidate the structures and working mechanisms of organic optoelectronic devices and outline fundamental scientific problems and future research directions. This volume is invaluable to all those interested in organic optoelectronic materials.
Computational Materials Discovery
A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Deep Learning for the Life Sciences
Deep learning has already achieved remarkable results in many fields. Now it’s making waves throughout the sciences broadly and the life sciences in particular. This practical book teaches developers and scientists how to use deep learning for genomics, chemistry, biophysics, microscopy, medical analysis, and other fields. Ideal for practicing developers and scientists ready to apply their skills to scientific applications such as biology, genetics, and drug discovery, this book introduces several deep network primitives. You’ll follow a case study on the problem of designing new therapeutics that ties together physics, chemistry, biology, and medicine—an example that represents one of...
The Education of Children
Originally published in 1930, this title looks at the education of children. Adler believes the problems from a psychological point of view are the same as for adults, that of self-knowledge and rational self-direction. However, the difference being that due to the ‘immaturity of children, the question of guidance – never wholly absent in the case of adults – takes on supreme importance.’ The title starts by presenting the Individual Psychology viewpoint as a whole, with the later chapters undertaking to tackle in more depth the various interrelated problems of children’s education.
Machine Learning in Chemistry
Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Optimal Learning
Learn the science of collecting information to make effective decisions Everyday decisions are made without the benefit of accurate information. Optimal Learning develops the needed principles for gathering information to make decisions, especially when collecting information is time-consuming and expensive. Designed for readers with an elementary background in probability and statistics, the book presents effective and practical policies illustrated in a wide range of applications, from energy, homeland security, and transportation to engineering, health, and business. This book covers the fundamental dimensions of a learning problem and presents a simple method for testing and comparing po...
Critical Infrastructure for Ocean Research and Societal Needs in 2030
The United States has jurisdiction over 3.4 million square miles of ocean in its exclusive economic zone, a size exceeding the combined land area of the 50 states. This expansive marine area represents a prime national domain for activities such as maritime transportation, national security, energy and mineral extraction, fisheries and aquaculture, and tourism and recreation. However, it also carries with it the threat of damaging and outbreaks of waterborne pathogens. The 2010 Gulf of Mexico Deepwater Horizon oil spill and the 2011 Japanese earthquake and tsunami are vivid reminders that ocean activities and processes have direct human implications both nationally and worldwide, understandi...
Applied Theoretical Organic Chemistry
This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)
