Lecture Notes in Quantum Chemistry
Lecture Notes in Quantum Chemistry

Author: Björn O. Roos

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 417

ISBN-13: 3642581501

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"Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method

Lecture Notes on Solution Chemistry
Lecture Notes on Solution Chemistry

Author: Viktor Gutmann

Publisher: World Scientific

Published: 1995

Total Pages: 258

ISBN-13: 9789810222581

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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.

Applied Cross-Coupling Reactions
Applied Cross-Coupling Reactions

Author: Yasushi Nishihara

Publisher: Springer Science & Business Media

Published: 2012-12-14

Total Pages: 247

ISBN-13: 3642323685

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“Applied Cross-Coupling Reactions” provides students and teachers of advanced organic chemistry with an overview of the history, mechanisms and applications of cross-coupling reactions. Since the discovery of the transition-metal-catalyzed cross-coupling reactions in 1972, numerous synthetic uses and industrial applications have been developed. The mechanistic studies of the cross-coupling reactions have disclosed that three fundamental reactions: oxidative addition, transmetalation, and reductive elimination, are involved in a catalytic cycle. Cross-coupling reactions have allowed us to produce a variety of compounds for industrial purposes, such as natural products, pharmaceuticals, liquid crystals and conjugate polymers for use in electronic devices. Indeed, the Nobel Prize for Chemistry in 2010 was awarded for work on cross-coupling reactions. In this book, the recent trends in cross-coupling reactions are also introduced from the point of view of synthesis design and catalytic activities of transition-metal catalysts.

Basis Sets in Computational Chemistry
Basis Sets in Computational Chemistry

Author: Eva Perlt

Publisher: Springer Nature

Published: 2021-05-06

Total Pages: 255

ISBN-13: 303067262X

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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.

Principles of Polymer Design and Synthesis
Principles of Polymer Design and Synthesis

Author: Wei-Fang Su

Publisher: Springer Science & Business Media

Published: 2013-10-09

Total Pages: 314

ISBN-13: 3642387306

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How can a scientist or engineer synthesize and utilize polymers to solve our daily problems? This introductory text, aimed at the advanced undergraduate or graduate student, provides future scientists and engineers with the fundamental knowledge of polymer design and synthesis to achieve specific properties required in everyday applications. In the first five chapters, this book discusses the properties and characterization of polymers, since designing a polymer initially requires us to understand the effects of chemical structure on physical and chemical characteristics. Six further chapters discuss the principles of polymerization reactions including step, radical chain, ionic chain, chain copolymerization, coordination and ring opening. Finally, material is also included on how commonly known polymers are synthesized in a laboratory and a factory. This book is suitable for a one semester course in polymer chemistry and does not demand prior knowledge of polymer science.

Accurate Structure Determination of Free Molecules
Accurate Structure Determination of Free Molecules

Author: Jean Demaison

Publisher: Springer Nature

Published: 2020-12-02

Total Pages: 291

ISBN-13: 3030604926

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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.

Solid-State NMR in Zeolite Catalysis
Solid-State NMR in Zeolite Catalysis

Author: Jun Xu

Publisher: Springer

Published: 2019-05-11

Total Pages: 267

ISBN-13: 9811369674

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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.