computational spectroscopy methods experiments and applications

Download Book Computational Spectroscopy Methods Experiments And Applications in PDF format. You can Read Online Computational Spectroscopy Methods Experiments And Applications here in PDF, EPUB, Mobi or Docx formats.

Computational Spectroscopy

Author : Jörg Grunenberg
ISBN : 9783527643622
Genre : Science
File Size : 81. 56 MB
Format : PDF, Kindle
Download : 161
Read : 498

Download Now


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
ISBN : 9781118008713
Genre : Science
File Size : 22. 53 MB
Format : PDF, ePub, Mobi
Download : 451
Read : 671

Download Now


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.

Optical Spectroscopy And Computational Methods In Biology And Medicine

Author : Malgorzata Baranska
ISBN : 9789400778320
Genre : Science
File Size : 44. 74 MB
Format : PDF, ePub
Download : 861
Read : 555

Download Now


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.

Structure Elucidation In Organic Chemistry

Author : Maria-Magdalena Cid
ISBN : 9783527664634
Genre : Science
File Size : 68. 70 MB
Format : PDF, Mobi
Download : 908
Read : 1310

Download Now


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.

Comprehensive Chiroptical Spectroscopy Applications In Stereochemical Analysis Of Synthetic Compounds Natural Products And Biomolecules

Author : Nina Berova
ISBN : 9781118120385
Genre : Science
File Size : 82. 46 MB
Format : PDF, ePub, Mobi
Download : 165
Read : 283

Download Now


This book provides an introduction to the important methods of chiroptical spectroscopy in general, and circular dichroism (CD) in particular, which are increasingly important in all areas of chemistry, biochemistry, and structural biology. The book can be used as a text for undergraduate and graduate students and as a reference for researchers in academia and industry. Experimental methods and instrumentation are described with topics ranging from the most widely used methods (electronic and vibrational CD) to frontier areas such as nonlinear spectroscopy and photoelectron CD, as well as the theory of chiroptical methods and techniques for simulating chiroptical properties. Applications of chiroptical spectroscopy to problems in organic stereochemistry, inorganic stereochemistry, and biochemistry and structural biology are also discussed, and each chapter is written by one or more leading authorities with extensive experience in the field.

Frontiers Of Molecular Spectroscopy

Author : Jaan Laane
ISBN : 0080932371
Genre : Science
File Size : 43. 37 MB
Format : PDF, Docs
Download : 394
Read : 1158

Download Now


Much of what we know about atoms, molecules, and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. In this book we have collected together twenty chapters by eminent scientists from around the world to describe their work at the cutting edge of molecular spectroscopy. These chapters describe new methodology and applications, instrumental developments, and theory which is taking spectroscopy into new frontiers. The range of topics is broad. Lasers are utilized in much of the research, but their applications range from sub-femtosecond spectroscopy to the study of viruses and also to the investigation of art and archeological artifacts. Three chapters discuss work on biological systems and three others represent laser physics. The recent advances in cavity ringdown spectroscopy (CRDS), surface enhanced Raman spectroscopy (SERS), two-dimensional correlation spectroscopy (2D-COS), and microwave techniques are all covered. Chapters on electronic excited states, molecular dynamics, symmetry applications, and neutron scattering are also included and demonstrate the wide utility of spectroscopic techniques. * provides comprehensive coverage of present spectroscopic investigations * features 20 chapters written by leading researchers in the field * covers the important role of molecular spectroscopy in research concerned with chemistry, physics, and biology

Theory And Applications Of Computational Chemistry

Author : Clifford Dykstra
ISBN : 9780080456249
Genre : Science
File Size : 86. 64 MB
Format : PDF, ePub, Mobi
Download : 197
Read : 1132

Download Now


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

Recent Experimental And Computational Advances In Molecular Spectroscopy

Author : Rui Fausto
ISBN : 9789401119740
Genre : Science
File Size : 48. 79 MB
Format : PDF, ePub, Mobi
Download : 233
Read : 365

Download Now


Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.

Two Dimensional Optical Spectroscopy

Author : Minhaeng Cho
ISBN : 1420084305
Genre : Science
File Size : 25. 36 MB
Format : PDF, Kindle
Download : 562
Read : 1237

Download Now


Two-Dimensional Optical Spectroscopy discusses the principles and applications of newly emerging two-dimensional vibrational and optical spectroscopy techniques. It provides a detailed account of basic theory required for an understanding of two-dimensional vibrational and electronic spectroscopy. It also bridges the gap between the formal development of nonlinear optical spectroscopy and the application of the theory to explain experimental results. Focusing on time-domain spectroscopy, the book presents detailed discussions on the underlying physics and interpretation methods of a variety of two-dimensional optical spectroscopic methods. It illustrates how novel diagrammatic techniques are useful in graphically describing the associated nonlinear optical transition pathways and involved population or coherence evolutions. The author also explains the basics of quantum dynamics and time-dependent perturbation theories that are required in describing nonlinear optical processes. From the development of the theory to novel applications, this book covers a gamut of topics in this field, including perturbation theory, coherent Raman scattering, pump-probe spectroscopy, photon echo spectroscopy, IR-visible four-wave mixing, and linear and nonlinear optical activity spectroscopy. It shows how to apply the recently developed tools of vibrational and electronic spectroscopy in two dimensions.

Vibrational Spectroscopy In Diagnosis And Screening

Author : Feride Severcan
ISBN : 9781614990581
Genre : Medical
File Size : 32. 37 MB
Format : PDF, ePub, Docs
Download : 812
Read : 850

Download Now


In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier transform infrared (FTIR), Near infrared (NIR), Terahertz and Raman spectroscopy for diagnosis and screening in fields ranging from medicine, dentistry, forensics and aquatic science. Many of the chapters provide information on sample preparation, data acquisition and data interpretation that would be particularly valuable for new users of these techniques including established scientists and graduate students in both academia and industry.

Top Download:

Best Books