Applications of Numerical Methods in Molecular Spectroscopy

Applications of Numerical Methods in Molecular Spectroscopy PDF

Author: Peter Pelikan

Publisher: CRC Press

Published: 2020-11-25

Total Pages: 368

ISBN-13: 100009894X

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Applications of Numerical Methods in Molecular Spectroscopy provides a mathematical background, theoretical perspective, and review of spectral data processing methods. The book discusses methods of complex spectral profile separation into bands, factor analysis methods, methods of quantitative analysis in molecular spectroscopy and reflectance spectroscopy, and new data processing methods. Mathematical methods in special areas of molecular spectroscopy, such as color science, electron spin resonance, and nuclear magnetic resonance spectroscopies are also covered. The book will benefit researchers and postgraduate students in fields of chemistry, physics, and biology.

Recent Experimental and Computational Advances in Molecular Spectroscopy

Recent Experimental and Computational Advances in Molecular Spectroscopy PDF

Author: Rui Fausto

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 458

ISBN-13: 9401119740

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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.

Optimization and Regularization for Computational Inverse Problems and Applications

Optimization and Regularization for Computational Inverse Problems and Applications PDF

Author: Yanfei Wang

Publisher: Springer Science & Business Media

Published: 2011-06-29

Total Pages: 354

ISBN-13: 3642137423

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"Optimization and Regularization for Computational Inverse Problems and Applications" focuses on advances in inversion theory and recent developments with practical applications, particularly emphasizing the combination of optimization and regularization for solving inverse problems. This book covers both the methods, including standard regularization theory, Fejer processes for linear and nonlinear problems, the balancing principle, extrapolated regularization, nonstandard regularization, nonlinear gradient method, the nonmonotone gradient method, subspace method and Lie group method; and the practical applications, such as the reconstruction problem for inverse scattering, molecular spectra data processing, quantitative remote sensing inversion, seismic inversion using the Lie group method, and the gravitational lensing problem. Scientists, researchers and engineers, as well as graduate students engaged in applied mathematics, engineering, geophysics, medical science, image processing, remote sensing and atmospheric science will benefit from this book. Dr. Yanfei Wang is a Professor at the Institute of Geology and Geophysics, Chinese Academy of Sciences, China. Dr. Sc. Anatoly G. Yagola is a Professor and Assistant Dean of the Physical Faculty, Lomonosov Moscow State University, Russia. Dr. Changchun Yang is a Professor and Vice Director of the Institute of Geology and Geophysics, Chinese Academy of Sciences, China.

Molecular Spectroscopy, 2 Volume Set

Molecular Spectroscopy, 2 Volume Set PDF

Author: Yukihiro Ozaki

Publisher: John Wiley & Sons

Published: 2019-09-03

Total Pages: 636

ISBN-13: 3527344616

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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

Molecular Spectroscopy PDF

Author: Yukihiro Ozaki

Publisher: John Wiley & Sons

Published: 2019-04-23

Total Pages: 448

ISBN-13: 3527814620

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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—Experiment and Theory

Molecular Spectroscopy—Experiment and Theory PDF

Author: Andrzej Koleżyński

Publisher: Springer

Published: 2018-10-22

Total Pages: 524

ISBN-13: 9783030013547

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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.

Molecular Spectroscopy and Quantum Dynamics

Molecular Spectroscopy and Quantum Dynamics PDF

Author: Roberto Marquardt

Publisher: Elsevier

Published: 2020-09-18

Total Pages: 376

ISBN-13: 0128172355

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Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Computational Molecular Spectroscopy

Computational Molecular Spectroscopy PDF

Author: Per Jensen

Publisher: John Wiley & Sons

Published: 2000-11-02

Total Pages: 696

ISBN-13:

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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.

Molecular Spectroscopy

Molecular Spectroscopy PDF

Author: Andrzej Koleżyński

Publisher:

Published: 2019

Total Pages:

ISBN-13: 9783030013561

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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.

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