Computational Spectroscopy

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Computational Spectroscopy

Jörg Grunenberg
Computational Spectroscopy Book PDF

Author : Jörg Grunenberg
Publisher : John Wiley & Sons
Page : 421 pages
File Size : 46,8 Mb
Release : 2011-08-24
Category : Science
ISBN : 9783527643622

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Computational Spectroscopy by Jörg Grunenberg Pdf

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 Spectroscopy of Polyatomic Molecules

Sergey Yurchenko
Computational Spectroscopy of Polyatomic Molecules Book PDF

Author : Sergey Yurchenko
Publisher : CRC Press
Page : 235 pages
File Size : 40,5 Mb
Release : 2023-02-18
Category : Science
ISBN : 9780429531835

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Computational Spectroscopy of Polyatomic Molecules by Sergey Yurchenko Pdf

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrödinger equation to enable accurate theoretical spectroscopy of polyatomic molecules. These methods are currently used to provide important molecular data for spectroscopic studies of atmospheres of astronomical objects including solar and extrasolar planets as well as cool stars. This book has collected descriptions of quantum mechanical methods into one cohesive text, making the information more accessible to the scientific community, especially for young researchers, who would like to devote their scientific career to the field of computational molecular physics. The book addresses key aspects of the high-accuracy computational spectroscopy of the medium size polyatomic molecules. It aims to describe numerical algorithms for the construction and solution of the nuclear motion Schrödinger equations with the central idea of the modern computational spectroscopy of polyatomic molecules to include the construction of the complex kinetic energy operators (KEO) into the computation process of the numerical pipeline by evaluating the corresponding coefficients of KEO derivatives on-the-fly. The book details key aspects of variational solutions of the nuclear motion Schrödinger equations targeting high accuracy, including construction of rotational and vibrational basis functions, coordinate choice, molecular symmetry as well as of intensity calculations and refinement of potential energy functions. The goal of this book is to show how to build an accurate spectroscopic computational protocol in a pure numerical manner of a general black-box type algorithm. This book will be a valuable resource for researchers, both experts and not experts, working in the area of the computational and experimental spectroscopy; PhD students and early-career spectroscopists who would like to learn basics of the modern variational methods in the field of computational spectroscopy. It will also appeal to astrophysicists and atmospheric physicists who would like to assess data and perform calculations themselves. Key features: Supported by the latest research and based on the state-of-the-art computational methods in high-accuracy computational spectroscopy of molecules. Authored by an authority in the field. Accessible to both experts and non-experts working in the area of computational and experimental spectroscopy, in addition to graduate students.

Computational Strategies for Spectroscopy

Vincenzo Barone
Computational Strategies for Spectroscopy Book PDF

Author : Vincenzo Barone
Publisher : John Wiley & Sons
Page : 608 pages
File Size : 41,5 Mb
Release : 2011-11-01
Category : Science
ISBN : 9781118008713

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Computational Strategies for Spectroscopy by Vincenzo Barone Pdf

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

Per Jensen,Philip R. Bunker
Computational Molecular Spectroscopy Book PDF

Author : Per Jensen,Philip R. Bunker
Publisher : John Wiley & Sons
Page : 696 pages
File Size : 43,9 Mb
Release : 2000-11-02
Category : Mathematics
ISBN : UOM:39015049545075

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Computational Molecular Spectroscopy by Per Jensen,Philip R. Bunker Pdf

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 Optical Biomedical Spectroscopy and Imaging

Sarhan M. Musa
Computational Optical Biomedical Spectroscopy and Imaging Book PDF

Author : Sarhan M. Musa
Publisher : CRC Press
Page : 476 pages
File Size : 52,5 Mb
Release : 2015-01-28
Category : Science
ISBN : 9781482230826

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Computational Optical Biomedical Spectroscopy and Imaging by Sarhan M. Musa Pdf

Computational Optical Biomedical Spectroscopy and Imaging covers recent discoveries and research in the field by some of the best inventors and researchers in the world. It also presents useful computational methods and applications used in optical biomedical spectroscopy and imaging. Topics covered include: New trends in immunohistochemical, genome, and metabolomics imaging Computer-aided diagnosis of interstitial lung diseases based on CT image analysis Functional near-infrared spectroscopy and its applications in neurosciences Applications of vibrational spectroscopic imaging in personal care studies Induced optical natural fluorescence spectroscopy for Giardia lamblia cysts Nanoimaging and polarimetric exploratory data analysis Fluorescence bioimaging with applications to chemistry Medical imaging instrumentation and techniques The book also discusses future applications, directions, opportunities, and challenges of optical biomedical spectroscopy and imaging in technical industry, academia, and government. This valuable resource introduces key concepts of computational methods used in optical biomedical spectroscopy and imaging in a manner that is easily understandable to beginners and experts alike.

Computational Simulation in Nanophotonics and Spectroscopy

Mengtao Sun,Xijiao Mu
Computational Simulation in Nanophotonics and Spectroscopy Book PDF

Author : Mengtao Sun,Xijiao Mu
Publisher : Springer Nature
Page : 130 pages
File Size : 48,6 Mb
Release : 2023-10-29
Category : Science
ISBN : 9789819947324

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Computational Simulation in Nanophotonics and Spectroscopy by Mengtao Sun,Xijiao Mu Pdf

Nanophotonics and spectroscopy has advanced rapidly in recent years. Experimental research on nanophotonics is very active. In addition to experimental research on the principles and applications of nanophotonics, computational simulation research on its various physical mechanisms and phenomena is equally important. The simulation of the optical properties of molecules or crystals, such as electronic spectra (absorption and emission spectra, etc.) and vibrational spectroscopy has extraordinary guiding significance for experiments. The current computational simulation technology can also explain and analyze the physical mechanisms behind phenomena. However, among the many computational simulation software programs available, the operation methods and application scenarios are different. The barrier for new users to conduct research with computational simulation is high. Even for researchers with some experience, it is not easy to develop a comprehensive understanding of the various software programs, keywords, programming languages and auxiliary programs. This book serves as an introductory book for beginners to get started with the technology, and a handbook for experienced readers to quickly look up for commands and script usage. It is a handy reference for graduate students and researchers engaged in the study of photonics and optics.

Advances in Near Infrared Spectroscopy and Related Computational Methods

Christian Huck,Krzysztof B. Bec
Advances in Near Infrared Spectroscopy and Related Computational Methods Book PDF

Author : Christian Huck,Krzysztof B. Bec
Publisher : MDPI
Page : 496 pages
File Size : 44,8 Mb
Release : 2020-01-03
Category : Science
ISBN : 9783039280520

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Advances in Near Infrared Spectroscopy and Related Computational Methods by Christian Huck,Krzysztof B. Bec Pdf

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.

Optical Spectroscopy and Computational Methods in Biology and Medicine

Malgorzata Baranska
Optical Spectroscopy and Computational Methods in Biology and Medicine Book PDF

Author : Malgorzata Baranska
Publisher : Springer Science & Business Media
Page : 540 pages
File Size : 50,5 Mb
Release : 2013-12-05
Category : Science
ISBN : 9789400778320

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Optical Spectroscopy and Computational Methods in Biology and Medicine by Malgorzata Baranska Pdf

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.

Computational Strategies for Spectroscopy

Vincenzo Barone
Computational Strategies for Spectroscopy Book PDF

Author : Vincenzo Barone
Publisher : John Wiley & Sons
Page : 608 pages
File Size : 47,7 Mb
Release : 2011-11-22
Category : Science
ISBN : 9780470470176

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Computational Strategies for Spectroscopy by Vincenzo Barone Pdf

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.

Spectroscopy and Computation of Hydrogen-BondedSystems

Marek J. Wójcik,Yukihiro Ozaki
Spectroscopy and Computation of Hydrogen BondedSystems Book PDF

Author : Marek J. Wójcik,Yukihiro Ozaki
Publisher : John Wiley & Sons
Page : 548 pages
File Size : 44,8 Mb
Release : 2023-03-27
Category : Science
ISBN : 9783527349722

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Spectroscopy and Computation of Hydrogen-BondedSystems by Marek J. Wójcik,Yukihiro Ozaki Pdf

Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.

Molecular Spectroscopy, 2 Volume Set

Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Molecular Spectroscopy 2 Volume Set Book PDF

Author : Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Publisher : John Wiley & Sons
Page : 636 pages
File Size : 53,6 Mb
Release : 2019-09-03
Category : Technology & Engineering
ISBN : 9783527344611

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Molecular Spectroscopy, 2 Volume Set by Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp Pdf

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.

Molecular Spectroscopy

Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Molecular Spectroscopy Book PDF

Author : Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Publisher : John Wiley & Sons
Page : 448 pages
File Size : 53,7 Mb
Release : 2019-04-23
Category : Technology & Engineering
ISBN : 9783527814626

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Molecular Spectroscopy by Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp Pdf

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.

Two-Dimensional Correlation Spectroscopy

Isao Noda,Yukihiro Ozaki
Two Dimensional Correlation Spectroscopy Book PDF

Author : Isao Noda,Yukihiro Ozaki
Publisher : John Wiley & Sons
Page : 310 pages
File Size : 53,8 Mb
Release : 2005-01-14
Category : Science
ISBN : 9780470012390

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Two-Dimensional Correlation Spectroscopy by Isao Noda,Yukihiro Ozaki Pdf

A valuable tool for individuals using correlation spectroscopy and those that want to start using this technique. Noda is known as the founder of this technique, and together with Ozaki, they are the two biggest names in the area First book on 2D vibrational and optical spectroscopy - single source of information, pulling together literature papers and reveiws Growing number of applications of this methodology - book now needed for people thinking of using this technique Limitations and benefits discussed and comparisons made with 2D NMR Discusses 20 optical and vibrational spectroscopy (IR, Raman, UV, Visible)

Recent Experimental and Computational Advances in Molecular Spectroscopy

Rui Fausto
Recent Experimental and Computational Advances in Molecular Spectroscopy Book PDF

Author : Rui Fausto
Publisher : Springer Science & Business Media
Page : 458 pages
File Size : 55,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401119740

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Recent Experimental and Computational Advances in Molecular Spectroscopy by Rui Fausto Pdf

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.

Coherent Multidimensional Spectroscopy

Minhaeng Cho
Coherent Multidimensional Spectroscopy Book PDF

Author : Minhaeng Cho
Publisher : Springer
Page : 404 pages
File Size : 40,7 Mb
Release : 2019-08-06
Category : Science
ISBN : 9789811397530

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Coherent Multidimensional Spectroscopy by Minhaeng Cho Pdf

This book will fulfill the needs of time-domain spectroscopists who wish to deepen their understanding of both the theoretical and experimental features of this cutting-edge spectroscopy technique. Coherent Multidimensional Spectroscopy (CMDS) is a state-of-the-art technique with applications in a variety of subjects like chemistry, molecular physics, biochemistry, biophysics, and material science. Due to dramatic advancements of ultrafast laser technologies, diverse multidimensional spectroscopic methods utilizing combinations of THz, IR, visible, UV, and X-ray radiation sources have been developed and used to study real time dynamics of small molecules in solutions, proteins and nucleic acids in condensed phases and membranes, single and multiple excitons in functional materials like semiconductors, quantum dots, and solar cells, photo-excited states in light-harvesting complexes, ions in battery electrolytes, electronic and conformational changes in charge or proton transfer systems, and excess electrons and protons in water and biological systems.