Computational Spectroscopy

Author: Jörg Grunenberg
Publisher: John Wiley & Sons
ISBN: 3527643621
Size: 64.20 MB
Format: PDF, ePub, Docs
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Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.

Computational Strategies For Spectroscopy

Author: Vincenzo Barone
Publisher: John Wiley & Sons
ISBN: 1118008715
Size: 41.97 MB
Format: PDF, ePub, Mobi
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Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.

Theory And Applications Of Computational Chemistry

Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Size: 79.26 MB
Format: PDF
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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Organic Stereochemistry

Author: Hua-Jie Zhu
Publisher: John Wiley & Sons
ISBN: 3527338225
Size: 16.20 MB
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Adopting a novel approach to the topic by combining theoretical knowledge and practical results, this book presents the most popular and useful computational and experimental methods applied for studying the stereochemistry of chemical reactions and compounds. The text is clearly divided into three sections on fundamentals, spectroscopic and computational techniques, and applications in organic synthesis. The first part provides a brief introduction to the field of chirality and stereochemistry, while the second part covers the different methodologies, such as optical rotation, electronic circular dichroism, vibrational circular dicroism, and Raman spectroscopy. The third section then goes on to describe selective examples in organic synthesis, classified by reaction type, i.e. enantioselective, chemoselective and stereoselective reactions. A final chapter on total synthesis of natural products rounds off the book. A valuable reference for researchers in academia and industry working in the field of organic synthesis, computational chemistry, spectroscopy or medicinal chemistry.

Optical Spectroscopy And Computational Methods In Biology And Medicine

Author: Malgorzata Baranska
Publisher: Springer Science & Business Media
ISBN: 9400778325
Size: 53.28 MB
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This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. In order to meet the needs of readers, the book focuses on recent advances in technical development and potential exploitations of the theory, as well as the new applications of vibrational methods to problems of recent general interest that were difficult or even impossible to achieve in the not so distant past. Integrating vibrational spectroscopy and computational approaches serves as a handbook for people performing vibrational spectroscopy followed by chemometric analysis hence both experimental methods as well as procedures of recommended analysis are described. This volume is written for individuals who develop new methodologies and extend these applications to new realms of chemical and medicinal interest.

Molecular And Laser Spectroscopy

Author: V.P. Gupta
Publisher: Elsevier
ISBN: 012849882X
Size: 63.13 MB
Format: PDF
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Molecular and Laser Spectroscopy: Advances and Applications provides students and researchers with an up-to-date understanding of the fast-developing area of molecular and laser spectroscopy. Editor V.P. Gupta has brought together the eminent scientists on a selection of topics to develop a systematic approach, first covering basic principles needed to understand each cutting-edge technique and application. This book acts as a standard reference for advanced students of molecular and laser spectroscopy and as a graduate text for new entrants in the field. The book covers a wide range of applications of molecular and laser spectroscopy in diverse areas ranging from materials to medicine and defence, biomedical research, environmental monitoring, forensic investigations, food and agriculture, and chemical, pharmaceutical and petrochemical processes. Researchers and scientific personnel in these fields will learn the latest techniques in order to put them to practical use in their work. Covers several areas of spectroscopy research in a single volume, saving researchers time Includes exhaustive lists of research articles, reviews and books at the end of each chapter to point readers in the right direction for further learning Features illustrative examples of the varied applications Serves as a practical guide to those interested in using molecular and laser spectroscopy tools in their research and field applications

Structure Elucidation In Organic Chemistry

Author: Maria-Magdalena Cid
Publisher: John Wiley & Sons
ISBN: 3527664637
Size: 72.83 MB
Format: PDF
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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.

Computational Methods In Lanthanide And Actinide Chemistry

Author: Michael Dolg
Publisher: John Wiley & Sons
ISBN: 1118688287
Size: 64.45 MB
Format: PDF, Docs
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The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.

Emerging Trends In Applications And Infrastructures For Computational Biology Bioinformatics And Systems Biology

Author: Hamid R Arabnia
Publisher: Morgan Kaufmann
ISBN: 0128042591
Size: 15.69 MB
Format: PDF, ePub
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Emerging Trends in Applications and Infrastructures for Computational Biology, Bioinformatics, and Systems Biology: Systems and Applications covers the latest trends in the field with special emphasis on their applications. The first part covers the major areas of computational biology, development and application of data-analytical and theoretical methods, mathematical modeling, and computational simulation techniques for the study of biological and behavioral systems. The second part covers bioinformatics, an interdisciplinary field concerned with methods for storing, retrieving, organizing, and analyzing biological data. The book also explores the software tools used to generate useful biological knowledge. The third part, on systems biology, explores how to obtain, integrate, and analyze complex datasets from multiple experimental sources using interdisciplinary tools and techniques, with the final section focusing on big data and the collection of datasets so large and complex that it becomes difficult to process using conventional database management systems or traditional data processing applications. Explores all the latest advances in this fast-developing field from an applied perspective Provides the only coherent and comprehensive treatment of the subject available Covers the algorithm development, software design, and database applications that have been developed to foster research

Molecular Modeling Of Geochemical Reactions

Author: James D. Kubicki
Publisher: John Wiley & Sons
ISBN: 1118845161
Size: 52.56 MB
Format: PDF, ePub, Mobi
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Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.