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Density Functional Theory
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important co...
Success and Creativity in Scientific Research
Long-term success in scientific research requires skills that go well beyond technical prowess. Success and Creativity in Scientific Research: Amaze Your Friends and Surprise Yourself is based on a popular series of lectures the author has given to PhD students, postdoctoral researchers, and faculty at the Georgia Institute of Technology. Both entertaining and thought-provoking, this essential work supports advanced students and early career professionals across a variety of technical disciplines to thrive as successful and innovative researchers. Features: Discusses habits needed to find deep satisfaction in research, systematic and proven methods for generating good ideas, strategies for e...
Computational Catalysis
First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and developments in the areas of machine learning have made many exciting advances possible. The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.
Density-Functional Theory of Atoms and Molecules
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Dirty Secret
A fascinating look at compulsive hoarding by a woman whose mother suffers from the disease. To be the child of a compulsive hoarder is to live in a permanent state of unease. Because if my mother is one of those crazy junk-house people, then what does that make me? When her divorced mother was diagnosed with cancer, New York City writer Jessie Sholl returned to her hometown of Minneapolis to help her prepare for her upcoming surgery and get her affairs in order. While a daunting task for any adult dealing with an aging parent, it’s compounded for Sholl by one lifelong, complex, and confounding truth: her mother is a compulsive hoarder. Dirty Secret is a daughter’s powerful memoir of conf...
Eat This Poem
A literary cookbook that celebrates food and poetry, two of life's essential ingredients. In the same way that salt seasons ingredients to bring out their flavors, poetry seasons our lives; when celebrated together, our everyday moments and meals are richer and more meaningful. The twenty-five inspiring poems in this book—from such poets as Marge Piercy, Louise Glück, Mark Strand, Mary Oliver, Billy Collins, Jane Hirshfield—are accompanied by seventy-five recipes that bring the richness of words to life in our kitchen, on our plate, and through our palate. Eat This Poem opens us up to fresh ways of accessing poetry and lends new meaning to the foods we cook.
Adsorption and Diffusion
"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Materials Modelling Using Density Functional Theory
The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
Density Functional Theory
Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds...
Molecular Symmetry and Group Theory
This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp. Written in a clear, concise manner, the author introduces a series of programmes that help students learn at their own pace and enable to them understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this relates to the chemistry. This second edition contains a new chapter on the projection operator method. Thi...
