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First-Principles Prediction of Structures and Properties in Crystals
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
High-Pressure Studies of Crystalline Materials
High-Pressure Studies of Crystalline Materials.
Year Book
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Alma Mater
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Rough Sets
This LNAI 1103 constitutes the proceedings of the International Joint Conference on Rough Sets, IJCRS 2018, held in Quy Nhon, Vietnam, in August 2018. The 40 full papers presented together with 5 short papers were carefully reviewed and selected from 61 submissions. The IJCRS conferences aim at bringing together experts from universities and research centers as well as the industry representing fields of research in which theoretical and applicational aspects of rough set theory already find or may potentially find usage.
Transactions on Rough Sets XXI
The LNCS journal Transactions on Rough Sets is devoted to the entire spectrum of rough sets related issues, from logical and mathematical foundations, through all aspects of rough set theory and its applications, such as data mining, knowledge discovery, and intelligent information processing, to relations between rough sets and other approaches to uncertainty, vagueness, and incompleteness, such as fuzzy sets and theory of evidence. Volume XXI in the series is a continuation of a number of research streams that have grown out of the seminal work of Zdzislaw Pawlak during the first decade of the 21st century.
Innovations in Biomedical Engineering
This book presents the latest developments in the field of biomedical engineering and includes practical solutions and strictly scientific considerations. The development of new methods of treatment, advanced diagnostics or personalized rehabilitation requires close cooperation of experts from many fields, including, among others, medicine, biotechnology and finally biomedical engineering. The latter, combining many fields of science, such as computer science, materials science, biomechanics, electronics not only enables the development and production of modern medical equipment, but also participates in the development of new directions and methods of treatment. The presented monograph is a...
Cellulose Fibers: Bio- and Nano-Polymer Composites
Because we are living in an era of Green Science and Technology, developments in the field of bio- and nano- polymer composite materials for advanced structural and medical applications is a rapidly emerging area and the subject of scientific attention. In light of the continuously deteriorating environmental conditions, researchers all over the world have focused an enormous amount of scientific research towards bio-based materials because of their cost effectiveness, eco-friendliness and renewability. This handbook deals with cellulose fibers and nano-fibers and covers the latest advances in bio- and nano- polymer composite materials. This rapidly expanding field is generating many exciting new materials with novel properties and promises to yield advanced applications in diverse fields. This book reviews vital issues and topics and will be of interest to academicians, research scholars, polymer engineers and researchers in industries working in the subject area. It will also be a valuable resource for undergraduate and postgraduate students at institutes of plastic engineering and other technical institutes.
Aromatic C-nitroso Compounds
This book is designed to collect and review the research covering main directions in investigations of aromatic nitroso compounds in last decades, and to present both, the academic aspects of this chemistry, as well as the open field of its applicability. The book is divided in five chapters. The basic structural properties of the nitroso aromatic molecules are described in the first chapter. The second chapter is an overview of the methods of preparations of aromatic nitroso and polynitroso compounds, including classical synthetic methods and some new preparative approaches. The third part deals with the physico-chemical properties of nitroso aromates and azodioxides, its structure, crystallography, quantum chemical calculations, spectroscopy, typical reactions, and especially it is focused on the dimerizations in the solid-state. In the fourth chapter is represented organometallic chemistry of nitroso aromatic molecules and its applications in catalysis. The last part of the book deals with the behavior of this class of compounds in the biological systems, reactions with biomolecules and the use in toxicology.
Modeling Marvels
The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.
