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Computational Methods In Vibrational Spectroscopy
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Book Synopsis Introduction to Modern Vibrational Spectroscopy by : Max Diem
Download or read book Introduction to Modern Vibrational Spectroscopy written by Max Diem and published by Wiley-Interscience. This book was released on 1993-12-31 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Practical and up-to-date, it incorporates some theoretical background material necessary to understand vibrational spectroscopy principles in addition to computational methods, instrumental aspects, novel developments and a number of detailed examples for vibrational spectra interpretations. Features a chapter on biological applications of vibrational spectroscopy and one devoted to a new branch of vibrational spectroscopy carried out with circularly polarized light.
Book Synopsis Computational Spectroscopy by : Jörg Grunenberg
Download or read book Computational Spectroscopy written by Jörg Grunenberg and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Vibrational Spectroscopy in Diagnosis and Screening by : Feride Severcan
Download or read book Vibrational Spectroscopy in Diagnosis and Screening written by Feride Severcan and published by IOS Press. This book was released on 2012 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Advances in Near Infrared Spectroscopy and Related Computational Methods by : Christian Huck
Download or read book Advances in Near Infrared Spectroscopy and Related Computational Methods written by Christian Huck and published by MDPI. This book was released on 2020-01-03 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques. Mainly known as an analytical tool useful for sample characterization and content quantification, NIR spectroscopy is essential in various other fields, e.g. NIR imaging techniques in biophotonics, medical applications or used for characterization of food products. Its contribution in basic science and physical chemistry should be noted as well, e.g. in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation, creating prospects for the spread of NIR spectrometers at a consumer level in the form of smartphone attachments—a breakthrough not yet accomplished by any other analytical technique. A growing diversity in the related methods and applications has led to a dispersion of these contributions among disparate scientific communities. The aim of this Special Issue was to bring together the communities that may perceive NIR spectroscopy from different perspectives. It resulted in 30 contributions presenting the latest advances in the methodologies essential in near-infrared spectroscopy in a variety of applications.
Book Synopsis Vibrational Dynamics Of Molecules by : Joel M Bowman
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Book Synopsis Computational Molecular Spectroscopy by : Per Jensen
Download or read book Computational Molecular Spectroscopy written by Per Jensen and published by John Wiley & Sons. This book was released on 2000-11-02 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.
Book Synopsis Computational Methods in Chemistry by : Joachim Bargon
Download or read book Computational Methods in Chemistry written by Joachim Bargon and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
Book Synopsis Computational Techniques for Analytical Chemistry and Bioanalysis by : Philippe B Wilson
Download or read book Computational Techniques for Analytical Chemistry and Bioanalysis written by Philippe B Wilson and published by Royal Society of Chemistry. This book was released on 2020-12-08 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.
Book Synopsis Molecular Spectroscopy—Experiment and Theory by : Andrzej Koleżyński
Download or read book Molecular Spectroscopy—Experiment and Theory written by Andrzej Koleżyński and published by Springer. This book was released on 2018-10-10 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
Book Synopsis Modern Density Functional Theory: A Tool For Chemistry by : P. Politzer
Download or read book Modern Density Functional Theory: A Tool For Chemistry written by P. Politzer and published by Elsevier. This book was released on 1995-01-27 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Book Synopsis Optical Spectroscopy and Computational Methods in Biology and Medicine by : Malgorzata Baranska
Download or read book Optical Spectroscopy and Computational Methods in Biology and Medicine written by Malgorzata Baranska and published by Springer Science & Business Media. This book was released on 2013-12-05 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Vibrational Spectroscopy With Neutrons - With Applications In Chemistry, Biology, Materials Science And Catalysis by : Philip C H Mitchell
Download or read book Vibrational Spectroscopy With Neutrons - With Applications In Chemistry, Biology, Materials Science And Catalysis written by Philip C H Mitchell and published by World Scientific. This book was released on 2005-06-15 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: Inelastic neutron scattering (INS) is a spectroscopic technique in which neutrons are used to probe the dynamics of atoms and molecules in solids and liquids. This book is the first, since the late 1960s, to cover the principles and applications of INS as a vibrational-spectroscopic technique. It provides a hands-on account of the use of INS, concentrating on how neutron vibrational spectroscopy can be employed to obtain chemical information on a range of materials that are of interest to chemists, biologists, materials scientists, surface scientists and catalyst researchers. This is an accessible and comprehensive single-volume primary text and reference source.
Book Synopsis Encyclopedia of Spectroscopy and Spectrometry by :
Download or read book Encyclopedia of Spectroscopy and Spectrometry written by and published by Academic Press. This book was released on 2016-09-22 with total page 3716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This third edition of the Encyclopedia of Spectroscopy and Spectrometry, Three Volume Set provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. The new edition will include over 80 new articles across the field. These will complement those from the previous edition, which have been brought up-to-date to reflect the latest trends in the field. Coverage in the third edition includes: Atomic spectroscopy Electronic spectroscopy Fundamentals in spectroscopy High-Energy spectroscopy Magnetic resonance Mass spectrometry Spatially-resolved spectroscopic analysis Vibrational, rotational and Raman spectroscopies The new edition is aimed at professional scientists seeking to familiarize themselves with particular topics quickly and easily. This major reference work continues to be clear and accessible and focus on the fundamental principles, techniques and applications of spectroscopy and spectrometry. Incorporates more than 150 color figures, 5,000 references, and 300 articles for a thorough examination of the field Highlights new research and promotes innovation in applied areas ranging from food science and forensics to biomedicine and health Presents a one-stop resource for quick access to answers and an in-depth examination of topics in the spectroscopy and spectrometry arenas
Book Synopsis International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004) by : Theodore Simos
Download or read book International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004) written by Theodore Simos and published by CRC Press. This book was released on 2019-04-29 with total page 1219 pages. Available in PDF, EPUB and Kindle. Book excerpt: The International Conference of Computational Methods in Sciences and Engineering (ICCMSE) is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. The aim of the conference is to bring together computational scientists from several disciplines in order to share methods and ideas. More than 370 extended abstracts have been submitted for consideration for presentation in ICCMSE 2004. From these, 289 extended abstracts have been selected after international peer review by at least two independent reviewers.
Book Synopsis Modern Vibrational Spectroscopy and Micro-Spectroscopy by : Max Diem
Download or read book Modern Vibrational Spectroscopy and Micro-Spectroscopy written by Max Diem and published by John Wiley & Sons. This book was released on 2015-06-30 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Vibrational Optical Activity by : Laurence A. Nafie
Download or read book Vibrational Optical Activity written by Laurence A. Nafie and published by John Wiley & Sons. This book was released on 2011-07-12 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique book stands as the only comprehensive introduction to vibrational optical activity (VOA) and is the first single book that serves as a complete reference for this relatively new, but increasingly important area of molecular spectroscopy. Key features: A single-source reference on this topic that introduces, describes the background and foundation of this area of spectroscopy. Serves as a guide on how to use it to carry out applications with relevant problem solving. Depth and breadth of the subject is presented in a logical, complete and progressive fashion. Although intended as an introductory text, this book provides in depth coverage of this topic relevant to both students and professionals by taking the reader from basic theory through to practical and instrumental approaches.
Book Synopsis New Approaches for Flavin Catalysis by :
Download or read book New Approaches for Flavin Catalysis written by and published by Academic Press. This book was released on 2019-05-07 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Approaches for Flavin Catalysis, Volume 620, a new volume in the Methods in Enzymology series, continues the legacy of this premier serial with quality chapters authored by leaders in the field. Topics covered in this update include Anaerobiosis and Methods for Reduction, Reduction Potentials, Anaerobic Stopped-Flow, No Glove-Box, Anaerobic Stopped-Flow, in a Glove-Box, Chemical Quenching, Oxygen Reactions, Double-mixing Stopped-Flow, Kinetic Isotope Effects and Viscosity Effects, Heavy Enzymes Synthetic Flavins & Linear Free Energy Relationships, Vibrational Spectroscopy, Stark Spectroscopy, EPR and Related Methods, Molecular Dynamics, Phylogenetic Relationships/Superfamilies, O2 and Superoxide Analogs, and more. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Methods in Enzymology series - Updated release includes the latest information on New Approaches for Flavin Catalysis
