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Computational Thermodynamics Of Gas And Solution Phase Anions
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Book Synopsis Computational Thermodynamics of Materials by : Zi-Kui Liu
Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.
Book Synopsis Encyclopedia of Physical Organic Chemistry, 6 Volume Set by : Zerong Wang
Download or read book Encyclopedia of Physical Organic Chemistry, 6 Volume Set written by Zerong Wang and published by John Wiley & Sons. This book was released on 2017-04-17 with total page 4542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library
Book Synopsis Computational Chemistry by : Errol G. Lewars
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2010-11-09 with total page 675 pages. Available in PDF, EPUB and Kindle. Book excerpt: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Book Synopsis Halogen Bonding II by : Pierangelo Metrangolo
Download or read book Halogen Bonding II written by Pierangelo Metrangolo and published by Springer. This book was released on 2015-06-01 with total page 215 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Book Synopsis Reaction Dynamics Involving Ions, Radicals, Neutral and Excited Species by : Stefano Falcinelli
Download or read book Reaction Dynamics Involving Ions, Radicals, Neutral and Excited Species written by Stefano Falcinelli and published by Frontiers Media SA. This book was released on 2020-01-22 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Journal by : American Chemical Society
Download or read book Journal written by American Chemical Society and published by . This book was released on 2004 with total page 1038 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Thermitic Thermodynamics by : Anthony Peter Gordon Shaw
Download or read book Thermitic Thermodynamics written by Anthony Peter Gordon Shaw and published by CRC Press. This book was released on 2020-05-13 with total page 1579 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermites, which are generally considered to be reactive mixtures of powdered metals and metal oxides, are an important subset of energetic materials. The underlying thermodynamic properties of a given mixture dictate whether it may undergo a self-sustaining reaction, liberating heat in the process. Thermodynamic information in the existing scientific literature regarding thermitic combinations is scattered and incomplete. Currently, a comprehensive overview of this nature would be of great use to those working in the areas of pyrotechnics, pyrometallurgy, high-temperature chemistry, and materials science. Thermitic Thermodynamics solves this problem by describing the results of calculations on over 800 combinations of metal, metalloid, and metal oxide reactants. Other features include: A first-of-its-kind adiabatic survey of binary thermitic reactions Provides an overview of key trends in exothermic metal-metal oxide reactivity Describes the role of non-oxide product formation in thermitic systems Explains how to interpret the results of thermochemical calculations effectively An invaluable resource, this book provides an accessible introduction for students and is also an enduring guide for professionals.
Book Synopsis Computational Thermochemistry by : Karl K. Irikura
Download or read book Computational Thermochemistry written by Karl K. Irikura and published by . This book was released on 1998 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR
Book Synopsis Structure Elucidation in Organic Chemistry by : Maria-Magdalena Cid
Download or read book Structure Elucidation in Organic Chemistry written by Maria-Magdalena Cid and published by John Wiley & Sons. This book was released on 2015-01-05 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. Special emphasis is placed on NMR and its application to absolute configuration determination and the analysis of molecular interactions. Adopting a practical point of view, the author team from academia and industry guarantees both solid methodology and applications essential for structure determination, equipping experts as well as newcomers with the tools to solve any structural problem.
Book Synopsis Reviews in Computational Chemistry, Volume 26 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 26 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2008-11-19 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.
Book Synopsis Computational Approaches for the Prediction of pKa Values by : George C. Shields
Download or read book Computational Approaches for the Prediction of pKa Values written by George C. Shields and published by CRC Press. This book was released on 2013-12-07 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other activ
Book Synopsis Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering (ICME) by : Mei Li
Download or read book Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering (ICME) written by Mei Li and published by Springer. This book was released on 2016-12-19 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book represents a collection of papers presented at the 2nd World Congress on Integrated Computational Materials Engineering (ICME), a specialty conference organized by The Minerals, Metals & Materials Society (TMS).
Book Synopsis Solvation Thermodynamics by : Arieh Y. Ben-Naim
Download or read book Solvation Thermodynamics written by Arieh Y. Ben-Naim and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther modynamics alone. However, solvation is inherently a molecular pro cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 based on analysis at the molecular level. During the past ten years, I have introduced several new quantities which, in my opinion, should replace the conventional measures of solvation thermodynamics. To avoid confusing the new quantities with those referred to conventionally in the literature as standard quantities of solvation, I called these "nonconventional," "generalized," and "local" standard quantities and attempted to point out the advantages of these new quantities over the conventional ones.
Book Synopsis Experimental and Theoretical Approaches to Actinide Chemistry by : John K. Gibson
Download or read book Experimental and Theoretical Approaches to Actinide Chemistry written by John K. Gibson and published by John Wiley & Sons. This book was released on 2018-01-08 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.
Book Synopsis Russian Journal of General Chemistry by :
Download or read book Russian Journal of General Chemistry written by and published by . This book was released on 1998 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide by : N. Saunders
Download or read book CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide written by N. Saunders and published by Elsevier. This book was released on 1998-06-09 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-component materials.Approaches which combine both thermodynamic and kinetic models to interpret non-equilibrium phase transformations are also reviewed.
Book Synopsis Anion Receptor Chemistry by : Jonathan L Sessler
Download or read book Anion Receptor Chemistry written by Jonathan L Sessler and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anion recognition plays a critical role in a range of biological processes, and a variety of receptors and carriers can be found throughout the natural world. Chemists working in the area of supramolecular chemistry have created a range of anion receptors, drawing inspiration from nature as well as their own inventive processes. This book traces the origins of anion recognition chemistry as a unique sub-field in supramolecular chemistry while illustrating the basic approaches currently being used to effect receptor design. The combination of biological overview and summary of current synthetic approaches provides a coverage that is both comprehensive and comprehensible. First, the authors detail the key design motifs that have been used to generate synthetic receptors and which are likely to provide the basis for further developments. They also highlight briefly some of the features that are present in naturally occurring anion recognition and transport systems and summarise the applications of anion recognition chemistry. Providing as it does a detailed review for practitioners in the field and a concise introduction to the topic for newcomers, Anion Receptor Chemistry reflects the current state of the art. Fully referenced and illustrated in colour, it is a welcome addition to the literature.
