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Author: Bruce Averill Publisher: ISBN: 9780321413703 Category : Chemistry Languages : en Pages : 1233
Book Description
Emphasises on contemporary applications and an intuitive problem-solving approach that helps students discover the exciting potential of chemical science. This book incorporates fresh applications from the three major areas of modern research: materials, environmental chemistry, and biological science.
Author: Bruce Averill Publisher: ISBN: 9780321413703 Category : Chemistry Languages : en Pages : 1233
Book Description
Emphasises on contemporary applications and an intuitive problem-solving approach that helps students discover the exciting potential of chemical science. This book incorporates fresh applications from the three major areas of modern research: materials, environmental chemistry, and biological science.
Author: Eva Perlt Publisher: Springer Nature ISBN: 303067262X Category : Science Languages : en Pages : 255
Book Description
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Author: Jean Demaison Publisher: Springer Nature ISBN: 3030604926 Category : Science Languages : en Pages : 291
Book Description
This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.
Author: Jun Xu Publisher: Springer ISBN: 9811369674 Category : Science Languages : en Pages : 267
Book Description
Solid-State NMR Characterization of Heterogeneous Catalysts and Catalytic Reactions provides a comprehensive account of state-of-the-art solid-state NMR techniques and the application of these techniques in heterogeneous catalysts and related catalytic reactions. It includes an introduction to the basic theory of solid-state NMR and various frequently used techniques. Special emphasis is placed on characterizing the framework and pore structure, active site, guest-host interaction, and synthesis mechanisms of heterogeneous catalysts using multinuclear one- and two-dimensional solid-sate NMR spectroscopy. Additionally, various in-situ solid-state NMR techniques and their applications in investigation of the mechanism of industrially important catalytic reactions are also discussed. Both the fundamentals and the latest research results are covered, making the book suitable as a reference guide for both experienced researchers in and newcomers to this field. Feng Deng is a Professor at Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences.
Author: Kazuya Saito Publisher: Springer Nature ISBN: 9811590230 Category : Science Languages : en Pages : 228
Book Description
This book fills a gap in knowledge between chemistry- and physics-trained researchers about the properties of macroscopic (bulk) material. Although many good textbooks are available on solid-state (or condensed matter) physics, they generally treat simple systems such as simple metals and crystals consisting of atoms. On the other hand, textbooks on solid-state chemistry often avoid descriptions of theoretical background even at the simplest level. This book gives coherent descriptions from intermolecular interaction up to properties of condensed matter ranging from isotropic liquids to molecular crystals. By omitting details of specific systems for which comprehensive monographs are available—on liquid crystals and molecular conductors, for instance—this book highlights the effects of molecular properties, i.e., the presence of the shape and its deformation on the structure and properties of molecular systems.
Author: Viktor Gutmann Publisher: World Scientific ISBN: 9789810222581 Category : Science Languages : en Pages : 258
Book Description
This book emphasises those features in solution chemistry which are difficult to measure, but essential for the understanding of both the qualitative and the quantitative aspects. Attention is paid to the mutual influences between solute and solvent, even at extremely small concentrations of the former. The described extension of the molecular concept leads to a broad view ? not by a change in paradigm ? but by finding the rules for the organizations both at the molecular and the supermolecular level of liquid and solid solutions.
Author: Franca Morazzoni Publisher: Springer Nature ISBN: 3030629961 Category : Science Languages : en Pages : 196
Book Description
This book addresses the nature of the chemical bond in inorganic and coordination compounds. In particular, it explains how general symmetry rules can describe chemical bond of simple inorganic molecules. Since the complexity of studying even simple molecules requires approximate methods, this book introduces a quantum mechanical treatment taking into account the geometric peculiarities of the chemical compound. In the case of inorganic molecules, a convenient approximation comes from symmetry, which constrains both the electronic energies and the chemical bonds. The book also gives special emphasis on symmetry rules and compares the use of symmetry operators with that of Hamiltonian operators. Where possible, the reactivity of molecules is also rationalized in terms of these symmetry properties. As practical examples, electronic spectroscopy and magnetism give experimental confirmation of the predicted electronic energy levels. Adapted from university lecture course notes, this book is the ideal companion for any inorganic chemistry course dealing with group theory.
Author: Bruce Averill
Author: Bruce Averill
Author: Eva Perlt
Author: Dorothy M. Feigl
Author: Jean Demaison
Author: Jun Xu
Author: Kazuya Saito
Author: Viktor Gutmann
Author: Dana S. Chatellier
Author: Peter William Atkins
Author: Franca Morazzoni