Computational Spectroscopy

Methods, Experiments and Applications

Author: Jörg Grunenberg

Publisher: John Wiley & Sons

ISBN: 3527643621

Category: Science

Page: 432

View: 7759

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

from Small Molecules to Nano Systems

Author: Vincenzo Barone

Publisher: John Wiley & Sons

ISBN: 1118008715

Category: Science

Page: 475

View: 1682

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.

Structure Elucidation in Organic Chemistry

The Search for the Right Tools

Author: Maria-Magdalena Cid,Jorge Bravo

Publisher: John Wiley & Sons

ISBN: 3527664637

Category: Science

Page: 552

View: 7154

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.

Optical Spectroscopy and Computational Methods in Biology and Medicine

Author: Malgorzata Baranska

Publisher: Springer Science & Business Media

ISBN: 9400778325

Category: Science

Page: 540

View: 9211

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.

Nuclear Magnetic Resonance

Author: N.A

Publisher: Royal Society of Chemistry

ISBN: 1849738122

Category: Science

Page: 410

View: 8301

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.

Organic Stereochemistry

Experimental and Computational Methods

Author: Hua-Jie Zhu

Publisher: John Wiley & Sons

ISBN: 3527688153

Category: Science

Page: 1600

View: 1211

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.

Recent Experimental and Computational Advances in Molecular Spectroscopy

Author: Rui Fausto

Publisher: Springer Science & Business Media

ISBN: 9401119740

Category: Science

Page: 454

View: 8271

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.

Vibrational Spectroscopy in Diagnosis and Screening

Author: Feride Severcan,Parvez I. Haris

Publisher: IOS Press

ISBN: 1614990581

Category: Medical

Page: 421

View: 2507

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.

Theory and Applications of Computational Chemistry

The First Forty Years

Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria

Publisher: Elsevier

ISBN: 0080456243

Category: Science

Page: 1336

View: 4097

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

Biomolecular Spectroscopy: Advances from Integrating Experiments and Theory

Author: N.A

Publisher: Elsevier

ISBN: 0124165974

Category: Science

Page: 352

View: 868

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

Two-Dimensional Optical Spectroscopy

Author: Minhaeng Cho

Publisher: CRC Press

ISBN: 9781420084306

Category: Science

Page: 385

View: 726

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.

Theory and Methods of Computational Vibronic Spectroscopy

Author: Sergey A. Astakhov,Victor I. Baranov,Lev A. Gribov

Publisher: Nova Science Pub Incorporated

ISBN: 9781604566024

Category: Science

Page: 83

View: 550

This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.

The Semiclassical Way to Dynamics and Spectroscopy

Author: Eric J. Heller

Publisher: Princeton University Press

ISBN: 1400890292

Category: Science

Page: 480

View: 2763

A graduate-level text that examines the semiclassical approach to quantum mechanics Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics. A comprehensive approach for using classical mechanics to do quantum mechanics More than two hundred figures to assist intuition Emphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopy Chapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics

Frontiers of Molecular Spectroscopy

Author: Jaan Laane

Publisher: Elsevier

ISBN: 9780080932378

Category: Science

Page: 740

View: 6622

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

Conical Intersections

Theory, Computation and Experiment

Author: Wolfgang Domcke,David R. Yarkony,Horst Köppel

Publisher: World Scientific

ISBN: 9814313459

Category: Science

Page: 754

View: 6720

Pt. I. Fundamental aspects and electronic structure. 1. Conical intersections in organic photochemistry / M. A. Robb. 2. Efficient excited-state deactivation in organic chromophores and biologically relevant molecules: role of electron and proton transfer processes / A. L. Sobolewski and W. Domcke. 3. Three-state conical intersections / S. Matsika. 4. Spin-orbit vibronic coupling in Jahn-Teller systems / L. V. Poluyanov and W. Domcke. 5. Symmetry analysis of geometric-phase effects in quantum dynamics / S. C. Althorpe -- pt. II. Dynamics at conical intersections. 6. Conical intersections in electron photodetachment spectroscopy: theory and applications / M. S. Schuurman and D. R. Yarkony. 7. Multistate vibronic dynamics and multiple conical intersections / S. Faraji, S. Gomez-Carrasco and H. Koppel. 8. Conical intersections coupled to an environment / I. Burghardt ... [et al.]. 9. Ab initio multiple spawning: first principles dynamics around conical intersections / S. Yang and T. J. Martinez. 10. Non-Born-Oppenheimer molecular dynamics for conical intersections, avoided crossings, and weak interactions / A. W. Jasper and D. G. Truhlar. 11. Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules / M. Barbatti, R. Shepard and H. Lischka. 12. Nonadiabatic trajectory calculations with ab initio and semiempirical methods / E. Fabiano ... [et al.]. 13. Multistate nonadiabatic dynamics "on the fly" in complex systems and its control by laser fields / R. Mitric, J. Petersen and V. Bonacic-Koutecky. 14. Laser control of ultrafast dynamics at conical intersections / Y. Ohtsuki and W. Domcke -- pt. III. Experimental detection of dynamics at conical intersections. 15. Exploring nuclear motion through conical intersections in the UV photodissociation of azoles, phenols and related systems / T. A. A. Oliver ... [et al.]. 16. Interrogation of nonadiabatic molecular dynamics via time-resolved photoelectron spectroscopy / M. S. Schuurman and A. Stolow. 17. Pump-probe spectroscopy of ultrafast vibronic dynamics in organic chromophores / N. K. Schwalb ... [et al.]. 18. Femtosecond pump-probe polarization spectroscopy of vibronic dynamics at conical intersections and funnels / W. K. Peters, E. R. Smith and D. M. Jonas

Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation

A Homage to the Pioneering Work of Stanisław Kielich (1925-1993)

Author: G. Maroulis,T. Bancewicz,B. Champagne

Publisher: IOS Press

ISBN: 1607507420

Category: Science

Page: 544

View: 6633

The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.

Modern Vibrational Spectroscopy and Micro-Spectroscopy

Theory, Instrumentation and Biomedical Applications

Author: Max Diem

Publisher: John Wiley & Sons

ISBN: 1118824865

Category: Medical

Page: 440

View: 8511

Modern Vibrational Spectroscopy and Micro–Spectroscopy: Theory, Instrumentation and Biomedical Applications unites the theory and background of conventional vibrational spectroscopy with the principles of microspectroscopy. It starts with basic theory as it applies to small molecules and then expands it to include the large biomolecules which are the main topic of the book with an emphasis on practical experiments, results analysis and medical and diagnostic applications. This book is unique in that it addresses both the parent spectroscopy and the microspectroscopic aspects in one volume. Part I covers the basic theory, principles and instrumentation of classical vibrational, infrared and Raman spectroscopy. It is aimed at researchers with a background in chemistry and physics, and is presented at the level suitable for first year graduate students. The latter half of Part I is devoted to more novel subjects in vibrational spectroscopy, such as resonance and non–linear Raman effects, vibrational optical activity, time resolved spectroscopy and computational methods. Thus, Part 1 represents a short course into modern vibrational spectroscopy. Part II is devoted in its entirety to applications of vibrational spectroscopic techniques to biophysical and bio–structural research, and the more recent extension of vibrational spectroscopy to microscopic data acquisition. Vibrational microscopy (or microspectroscopy) has opened entirely new avenues toward applications in the biomedical sciences, and has created new research fields collectively referred to as Spectral Cytopathology (SCP) and Spectral Histopathology (SHP). In order to fully exploit the information contained in the micro–spectral datasets, methods of multivariate analysis need to be employed. These methods, along with representative results of both SCP and SHP are presented and discussed in detail in Part II.

Mössbauer Spectroscopy and Transition Metal Chemistry

Fundamentals and Applications

Author: Philipp Gütlich,Eckhard Bill,Alfred X. Trautwein

Publisher: Springer Science & Business Media

ISBN: 9783540884286

Category: Science

Page: 569

View: 6976

concentrates on teaching techniques using as much theory as needed. application of the techniques to many problems of materials characterization. Mössbauer spectroscopy is a profound analytical method which has nevertheless continued to develop. The authors now present a state-of-the art book which consists of two parts. The first part details the fundamentals of Mössbauer spectroscopy and is based on a book published in 1978 in the Springer series 'Inorganic Chemistry Concepts' by P. Gütlich, R. Link and A.X. Trautwein. The second part covers useful practical aspects of measurements, and the application of the techniques to many problems of materials characterization. The update includes the use of synchroton radiation and many instructive and illustrative examples in fields such as solid state chemistry, biology and physics, materials and the geosciences, as well as industrial applications. Special chapters on magnetic relaxation phenomena (S. Morup) and computation of hyperfine interaction parameters (F. Neese) are also included. The book concentrates on teaching the technique using theory as much as needed and as little as possible. The reader will learn the fundamentals of the technique and how to apply it to many problems of materials characterization. Transition metal chemistry, studied on the basis of the most widely used Mössbauer isotopes, will be in the foreground.

Emerging Trends in Applications and Infrastructures for Computational Biology, Bioinformatics, and Systems Biology

Systems and Applications

Author: Hamid R Arabnia,Quoc Nam Tran

Publisher: Morgan Kaufmann

ISBN: 0128042591

Category: Computers

Page: 592

View: 5013

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