Computational quantum chemical studies of main group and transition metal molecules and ions PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Computational quantum chemical studies of main group and transition metal molecules and ions PDF full book. Access full book title Computational quantum chemical studies of main group and transition metal molecules and ions by Luke H. Thomas. Download full books in PDF and EPUB format.
Author: Luke H. Thomas
Publisher:
ISBN:
Category :
Languages : en
Pages : 438
Get Book Here
Book Description
Author: Luke H. Thomas
Publisher:
ISBN:
Category :
Languages : en
Pages : 438
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
Author: Ewa Broclawik
Publisher: Springer
ISBN: 3030117146
Category : Science
Languages : en
Pages : 540
Get Book Here
Book Description
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Author: Thomas R. Cundari
Publisher: CRC Press
ISBN: 1482290073
Category : Science
Languages : en
Pages : 448
Get Book Here
Book Description
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Author:
Publisher: Elsevier
ISBN: 0444637419
Category : Science
Languages : en
Pages : 266
Get Book Here
Book Description
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education, and more - Presents the latest in chemical education and applications in both academic and industrial settings
Author: A. Veillard
Publisher: Springer Science & Business Media
ISBN: 9400946562
Category : Science
Languages : en
Pages : 518
Get Book Here
Book Description
Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126124
Category : Science
Languages : en
Pages : 346
Get Book Here
Book Description
Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise
Author: Thomas M. Klapötke
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 288
Get Book Here
Book Description
Quantum Chemical Methods In Main-Group Chemistry Thomas M. Klapötke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, numerous applications of these procedures are described. These applications provide extensive consideration of highly topical and interesting modern chemistry, and also illustrate aspects of the methodology. Part III, which is new in the English edition, is written by Professor Richard D. Harcourt. To provide a fully balanced approach to the subject, this part provides valence bond descriptions, and considerable attention is given to the use of Pauling three-electron bonds and increased valence structures. Relevant valence-bond concepts are reviewed briefly in the first chapters of Part III. Quantum Mechanical Methods in Main-Group Chemistry provides an invaluable link between computational quantum chemical techniques and practical, modern chemistry. As such, it is an important resource for both the advanced undergraduate and postgraduate student, and also for the more experienced researcher.
Author: Shridhar R Gadre
Publisher: World Scientific
ISBN: 9814494542
Category : Science
Languages : en
Pages : 304
Get Book Here
Book Description
This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy — the ab initio model potential method — which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions.A chapter on the developments and applications of the multireference Moller-Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques — studies of detonation initiation and sensitivity in energetic compounds — is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces.
Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Category : Science
Languages : en
Pages : 252
Get Book Here
Book Description
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
