computational spectroscopy methods experiments and applications

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Computational Spectroscopy

Author : Jörg Grunenberg
ISBN : 9783527643622
Genre : Science
File Size : 34. 29 MB
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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
ISBN : 9781118008713
Genre : Science
File Size : 75. 96 MB
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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.

Comprehensive Chiroptical Spectroscopy

Author : Nina Berova
ISBN : 9781118120385
Genre : Science
File Size : 25. 9 MB
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This book provides an introduction to the important methods ofchiroptical spectroscopy in general, and circular dichroism (CD) inparticular, which are increasingly important in all areas ofchemistry, biochemistry, and structural biology. The book canbe used as a text for undergraduate and graduate students and asa reference for researchers in academia andindustry. Experimental methods and instrumentation aredescribed with topics ranging from the most widely used methods(electronic and vibrational CD) to frontier areas such as nonlinearspectroscopy and photoelectron CD, as well as the theory ofchiroptical methods and techniques for simulating chiropticalproperties. Applications of chiroptical spectroscopy toproblems in organic stereochemistry, inorganic stereochemistry, andbiochemistry and structural biology are also discussed,and each chapter is written by one or more leading authorities withextensive experience in the field.

Structure Elucidation In Organic Chemistry

Author : Maria-Magdalena Cid
ISBN : 9783527333363
Genre : Science
File Size : 20. 2 MB
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A major challenge in structural analysis is not only the structures of single molecules, but also their interactions. This book is intended for advanced readers, and reviews all relevant techniques for structure analysis in one handy volume. 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, with particular emphasis on the scope and limitation of each method. Readers will not only become acquainted with the techniques, but also the advantages of the synergies between them, enabling a time- and resource efficient choice of analytical method for each problem to be made. 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.

Nuclear Magnetic Resonance

Author :
ISBN : 9781849738125
Genre : Science
File Size : 24. 47 MB
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Now in its 43rd volume, the Specialist Periodical Report in Nuclear Magnetic Resonance presents comprehensive and critical reviews of the recent literature, providing the reader with an informed summary of the field from invited authors. Several chapters in this volume are devoted to biochemistry, focussing on carbohydrates, lipids, and proteins and nucleic acids; Malcolm Prior also presents a chapter examining the recent literature of NMR in living systems and Cynthia Jameson reviews the theoretical and physical aspects of nuclear shielding, while Jaroslaw Jazwinski examines the theoretical aspects of spin-spin couplings. The lead volume editor, Krystyna Kamienska-Trela, presents a chapter on the applications of spin-spin couplings. Anyone wishing to update themselves on the recent and hottest developments in NMR will benefit from this volume, which deserves a place in any library or NMR facility. Purchasers of the print edition can register for free access to the electronic edition by returning the enclosed registration card.

Recent Experimental And Computational Advances In Molecular Spectroscopy

Author : Rui Fausto
ISBN : 9789401119740
Genre : Science
File Size : 28. 12 MB
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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.

Biomolecular Spectroscopy Advances From Integrating Experiments And Theory

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ISBN : 9780124165977
Genre : Science
File Size : 50. 18 MB
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Published continuously since 1944, Advances in Protein Chemistry and Structural Biology has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. Covers reviews of methodology and research in all aspects of protein chemistry Brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics

Optical Spectroscopy And Computational Methods In Biology And Medicine

Author : Malgorzata Baranska
ISBN : 9789400778320
Genre : Science
File Size : 42. 74 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 Spectroscopy Experiment And Theory

Author : Andrzej Koleżyński
ISBN : 9783030013554
Genre :
File Size : 38. 61 MB
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Novel Approaches To The Structure And Dynamics Of Liquids Experiments Theories And Simulations

Author : Jannis Samios
ISBN : 1402018479
Genre : Science
File Size : 60. 67 MB
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Proceedings of the NATO Advanced Study Institute, Rhodes, Greece from 6 to 15 September 2002

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