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Computational Strategies For Spectroscopy
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Book Synopsis Computational Strategies for Spectroscopy by : Vincenzo Barone
Download or read book Computational Strategies for Spectroscopy written by Vincenzo Barone and published by John Wiley & Sons. This book was released on 2011-11-01 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
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 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 Molecular Spectroscopy by : Yukihiro Ozaki
Download or read book Molecular Spectroscopy written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-04-23 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Book Synopsis Advances in Density Functional Theory and Beyond for Computational Chemistry by : Wei Hu
Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Spectroscopy, 2 Volume Set by : Yukihiro Ozaki
Download or read book Molecular Spectroscopy, 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Book Synopsis Theory and Methods of Computational Vibronic Spectroscopy by : Sergey A. Astakhov
Download or read book Theory and Methods of Computational Vibronic Spectroscopy written by Sergey A. Astakhov and published by Nova Science Publishers. This book was released on 2009 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Structure Elucidation in Organic Chemistry by : Maria-Magdalena Cid
Download or read book Structure Elucidation in Organic Chemistry written by Maria-Magdalena Cid and published by John Wiley & Sons. This book was released on 2015-04-20 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Instrumental Methods Of Analysis by : Christine Jeyaseelan
Download or read book Instrumental Methods Of Analysis written by Christine Jeyaseelan and published by I K International Pvt Ltd. This book was released on 2022-11-21 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: Instrumentation Techniques refer to the development of methods and tools used in applied physics, materials science and nanotechnology for design, synthesis, manufacturing, imaging or analytics for analytical chemists in special and all the material scientists in general. They form a basis for qualitative description of as well as quantitative estimation of various types of materials, samples, reaction intermediates and final products. The fundamental principles underlying these techniques, instrumentation involved in it, applications for routine analysis and current status of these techniques in research field have been covered in each chapter. The authors have taken all the efforts to make the language and topics simple to understand for the UG as well as PG students.
Book Synopsis Two-Dimensional (2D) NMR Methods by : K. L. Ivanov
Download or read book Two-Dimensional (2D) NMR Methods written by K. L. Ivanov and published by John Wiley & Sons. This book was released on 2023-04-19 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: TWO-DIMENSIONAL (2D) NMR METHODS Practical guide explaining the fundamentals of 2D-NMR for experienced scientists as well as relevant for advanced students Two-Dimensional (2D) NMR Methods is a focused work presenting an overview of 2D-NMR concepts and techniques, including basic principles, practical applications, and how NMR pulse sequences work. Contributed to by global experts with extensive experience in the field, Two-Dimensional (2D) NMR Methods provides in-depth coverage of sample topics such as: Basics of 2D-NMR, data processing methods (Fourier and beyond), product operator formalism, basics of spin relaxation, and coherence transfer pathways Multidimensional methods (single- and multiple-quantum spectroscopy), NOESY (principles and applications), and DOSY methods Multiple acquisition strategies, anisotropic NMR in molecular analysis, ultrafast 2D methods, and multidimensional methods in bio-NMR TROSY (principles and applications), field-cycling and 2D NMR, multidimensional methods and paramagnetic NMR, and relaxation dispersion experiments This text is a highly useful resource for NMR specialists and advanced students studying NMR, along with users in research, academic and commercial laboratories that study or conduct experiments in NMR.
Book Synopsis Density-Functional Methods for Excited States by : Nicolas Ferré
Download or read book Density-Functional Methods for Excited States written by Nicolas Ferré and published by Springer. This book was released on 2015-08-26 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Book Synopsis Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods by :
Download or read book Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods written by and published by Academic Press. This book was released on 2010-06-14 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments
Download or read book Nuclear Magnetic Resonance written by and published by Royal Society of Chemistry. This book was released on 2015-05-12 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of nuclear magnetic resonance span a wide range of scientific disciplines, from physics to medicine. This series has provided an essential digest of the NMR literature for more than four decades and each volume provides unrivalled coverage of the literature on this topic. Continuous coverage on some topics such as theoretical and physical aspects of nuclear shielding is balanced by the desire for coverage on newer topics like applications in biological systems and materials science. For those wanting to become rapidly acquainted with NMR or seasoned practitioners, this is an invaluable source of current methods and applications.
Book Synopsis Optical Imaging and Spectroscopy by : David J. Brady
Download or read book Optical Imaging and Spectroscopy written by David J. Brady and published by John Wiley & Sons. This book was released on 2009-04-27 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: An essential reference for optical sensor system design This is the first text to present an integrated view of the optical and mathematical analysis tools necessary to understand computational optical system design. It presents the foundations of computational optical sensor design with a focus entirely on digital imaging and spectroscopy. It systematically covers: Coded aperture and tomographic imaging Sampling and transformations in optical systems, including wavelets and generalized sampling techniques essential to digital system analysis Geometric, wave, and statistical models of optical fields The basic function of modern optical detectors and focal plane arrays Practical strategies for coherence measurement in imaging system design The sampling theory of digital imaging and spectroscopy for both conventional and emerging compressive and generalized measurement strategies Measurement code design Linear and nonlinear signal estimation The book concludes with a review of numerous design strategies in spectroscopy and imaging and clearly outlines the benefits and limits of each approach, including coded aperture and imaging spectroscopy, resonant and filter-based systems, and integrated design strategies to improve image resolution, depth of field, and field of view. Optical Imaging and Spectroscopy is an indispensable textbook for advanced undergraduate and graduate courses in optical sensor design. In addition to its direct applicability to optical system design, unique perspectives on computational sensor design presented in the text will be of interest for sensor designers in radio and millimeter wave, X-ray, and acoustic systems.
Book Synopsis Bioradicals Detected by ESR Spectroscopy by : Hiroaki Ohya-Nishiguchi
Download or read book Bioradicals Detected by ESR Spectroscopy written by Hiroaki Ohya-Nishiguchi and published by Birkhäuser. This book was released on 2012-12-06 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is based on two keywords: Bioradical and ESR. Bioradical is a newly coined word which encompasses paramagnetic species in biological systems, such as active oxygen radicals and transition metal ions. Research on the structure and function of bioradicals has been attrac ting growing attention in the field of biological science, and comprehensive investigations from many fields are helping to understand the real features of these species. ESR spectroscopy also has interdisciplinary features in that its techniques have been applied to many fields, ranging from physics to medicine. It was our hope, therefore, that this book would help to clarify many aspects of bioradicals and that significant progress would be achieved in combining basic research from many different fields. This book arises from the First International Conference on Bioradicals Detected by ESR Spectroscopy (ICBES), which was held in Yamagata, a city in the Yamagata Prefecture of Japan, in 1994. About 300 participants from 16 different countries attended this conference, and about 170 papers were presented. This book is a collection of contributions from the conference and also contains eleven chapters selected by the editorial board, based on sugges tions from the members of the international editorial board of ICBES. The Yamagata Technopolis Foundation is developing a biomedical technology for the 21st century based on life science fused with material and physical science. Based on such a techno logy, the Foundation plans to share its fruits all over the world.
Book Synopsis Chiral Organic Chromophoric Systems in the Enhancement of Circularly Polarized Luminescence by : Tao Wu
Download or read book Chiral Organic Chromophoric Systems in the Enhancement of Circularly Polarized Luminescence written by Tao Wu and published by Frontiers Media SA. This book was released on 2021-04-21 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Smart Computational Strategies: Theoretical and Practical Aspects by : Ashish Kumar Luhach
Download or read book Smart Computational Strategies: Theoretical and Practical Aspects written by Ashish Kumar Luhach and published by Springer. This book was released on 2019-03-22 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers new developments and advances in the field of Computational Strategies for next-generation computing. The contributing authors share diverse perspectives on and extensive discussions of issues concerning the theory, applications, and future prospects. Addressing computing methodologies, hardware information systems and networks, this interdisciplinary book will appeal to all scholars with an interest in computing methodologies, hardware information systems and networks.
