Computational Strategies For Spectroscopy
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Computational Strategies For Spectroscopy
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Author : Vincenzo Barone
language : en
Publisher: John Wiley & Sons
Release Date : 2011-11-22
Computational Strategies For Spectroscopy written by Vincenzo Barone and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-22 with Science categories.
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.
Computational Molecular Spectroscopy
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Author : Per Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2000-11-02
Computational Molecular Spectroscopy written by Per Jensen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-11-02 with Mathematics categories.
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.
Computational Spectroscopy
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Author : Jörg Grunenberg
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Spectroscopy written by Jörg Grunenberg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-24 with Science categories.
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.
Advances In Density Functional Theory And Beyond For Computational Chemistry
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Author : Wei Hu
language : en
Publisher: Frontiers Media SA
Release Date : 2021-09-13
Advances In Density Functional Theory And Beyond For Computational Chemistry written by Wei Hu and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-13 with Science categories.
Molecular Spectroscopy
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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-23
Molecular Spectroscopy written by Yukihiro Ozaki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-23 with Technology & Engineering categories.
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.
Optical Imaging And Spectroscopy
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Author : David J. Brady
language : en
Publisher: John Wiley & Sons
Release Date : 2009-04-27
Optical Imaging And Spectroscopy written by David J. Brady and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-27 with Science categories.
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.
Molecular Spectroscopy 2 Volume Set
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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-09-03
Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-03 with Technology & Engineering categories.
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.
Conical Intersections
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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2011
Conical Intersections written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
9th International Conference On Practical Applications Of Computational Biology And Bioinformatics
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Author : Ross Overbeek
language : en
Publisher: Springer
Release Date : 2015-05-24
9th International Conference On Practical Applications Of Computational Biology And Bioinformatics written by Ross Overbeek and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-24 with Technology & Engineering categories.
This proceedings presents recent practical applications of Computational Biology and Bioinformatics. It contains the proceedings of the 9th International Conference on Practical Applications of Computational Biology & Bioinformatics held at University of Salamanca, Spain, at June 3rd-5th, 2015. The International Conference on Practical Applications of Computational Biology & Bioinformatics (PACBB) is an annual international meeting dedicated to emerging and challenging applied research in Bioinformatics and Computational Biology. Biological and biomedical research are increasingly driven by experimental techniques that challenge our ability to analyse, process and extract meaningful knowledge from the underlying data. The impressive capabilities of next generation sequencing technologies, together with novel and ever evolving distinct types of omics data technologies, have put an increasingly complex set of challenges for the growing fields of Bioinformatics and Computational Biology. The analysis of the datasets produced and their integration call for new algorithms and approaches from fields such as Databases, Statistics, Data Mining, Machine Learning, Optimization, Computer Science and Artificial Intelligence. Clearly, Biology is more and more a science of information requiring tools from the computational sciences.
Structure Elucidation In Organic Chemistry
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Author : Maria-Magdalena Cid
language : en
Publisher: John Wiley & Sons
Release Date : 2015-01-05
Structure Elucidation In Organic Chemistry written by Maria-Magdalena Cid and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-01-05 with Science categories.
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.