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Luminescent Materials
This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials
Relativistic Electronic Structure Theory
The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid sta...
Computational Chemistry
A blend of methodological and applied contributions on computational chemistry. It explores research results and the topographical features of several molecular scalar fields. A discussion of topographical concepts is followed by examples of their application to several branches of chemistry.
Computational Chemistry: Reviews Of Current Trends, Vol. 4
This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy — the ab initio model potential method — which could be used to minimize such a task are revealed in the subsequent contributio...
Handbook on the Physics and Chemistry of Rare Earths
Handbook on the Physics and Chemistry of Rare Earths: Including Actinides is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science, and physics. The book's main emphasis is on rare earth elements [Sc, Y, and the lanthanides (La through Lu], but whenever relevant, information is also included on the closely related actinide elements. Individual chapters are comprehensive, broad, up-to-date, critical reviews written by highly experienced, invited experts. The series, which was started in 1978 by Professor Karl A. Gschneidner Jr., combines, and integrates, both the fundamentals and applications of these elements with two published volumes each year. - Presents up-to-date overviews and new developments in the field of rare earths, covering both their physics and chemistry - Contains Individual chapters that are comprehensive and broad, with critical reviews - Provides contributions from highly experienced, invited experts
9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)
This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Computational Methods in Lanthanide and Actinide Chemistry
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development...
