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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 2011-11-22 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 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 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 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 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 524 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 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 Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg
Download or read book Computational Methods in Lanthanide and Actinide Chemistry written by Michael Dolg and published by John Wiley & Sons. This book was released on 2015-02-17 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
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
