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Tautomerism
Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field. The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic methods for examining tautomerism, such as UV-VIs, time-resolved fluorescence spectroscopy, and NMR spectroscopy, plus the theoretical and practical background information. With its excellent overview of the methods, theories and examples, this is the perfect guide for any scientist dealing with tautomeric compounds in a wider context.
Linear-Scaling Techniques in Computational Chemistry and Physics
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent develo...
Polish Quantum Chemistry from Kołos to Now
Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics wit...
Superhalogens and Superalkalis
Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions. The book details how these substances possess not only unusual structures but also unique properties which can be exploited for various applications. Superhalogens’ strong oxidizing capacity, resulting from their high-electron affinity, leads to their applications in the design of superacids, organic superconductors, and ionic liquids. The low ionization energy of superalkalis enables them to act as strong reducing agents, making them useful in the design of superbases ...
Luminescent Materials
This book gives an overview on the fundamentals and recent developments in the field of luminescent materials. Starting from the definitions and properties of phosphors, novel application areas as well as spectroscopic methods for characterization will be described. The reader will benefit from the vast knowledge of the authors with backgrounds in industry as well as academia.
Nuclear Magnetic Resonance
With applications across chemistry, physics and medicine, nuclear magnetic resonance is a proven, uniquely versatile and powerful spectroscopic technique. The success of NMR and its constant redevelopment means that the literature is vast and wide-ranging. Each chapter in this volume is a distillation of the key recent literature in different areas, covering the spectrum of NMR theory and practice, and including theory and computation of nuclear shielding, NMR of soft matter, hyperpolarisation techniques and NMR of living systems. These reports are invaluable both for new researchers wishing to engage with literature for the first time, and for seasoned practitioners, particularly service managers, needing to keep in touch with the ever-expanding ways in which NMR is used.
Computational Drug Discovery
Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are...
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained an...
Annual Reports on Computational Chemistry
Annual Reports on Computaional Chemistry, Volume 20 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Annual Report in Computational Chemistry series
Organic Nanochemistry
ORGANIC NANOCHEMISTRY How-to guide for entry-level practitioners to quickly learn the cutting-edge research concepts and methodologies of modern organic nanochemistry Organic Nanochemistry describes the fundamentals of organic nanochemistry research, encompassing modern synthetic reactions, supramolecular strategies, nanostructure and property characterization techniques, and state-of-the-art data analysis and processing methods, along with synthetic chemistry as applied to organic nanomaterials and molecular devices. Accompanying each of these principles are case studies (from basic design to detailed experimental implementation) to help the reader fully comprehend the concepts and methods ...
