Computational Strategies For Spectroscopy

Author : Vincenzo Barone
Publisher : John Wiley & Sons
Page : 608 pages
File Size : 50,9 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.

Author : Jörg Grunenberg
Publisher : John Wiley & Sons
Page : 421 pages
File Size : 40,7 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.

Author : Wei Hu,Mohan Chen
Publisher : Frontiers Media SA
Page : 116 pages
File Size : 44,6 Mb
Release : 2021-09-13
Category : Science
ISBN : 9782889713004

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Advances in Density Functional Theory and Beyond for Computational Chemistry by Wei Hu,Mohan Chen 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.

Author : Yukihiro Ozaki,Marek Januz Wójcik,Jürgen Popp
Publisher : John Wiley & Sons
Page : 636 pages
File Size : 55,6 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.

Author : Per Jensen,Philip R. Bunker
Publisher : John Wiley & Sons
Page : 696 pages
File Size : 43,5 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.

Author : Ross Overbeek,Miguel P. Rocha,Florentino Fdez-Riverola,Juan F. De Paz
Publisher : Springer
Page : 148 pages
File Size : 53,9 Mb
Release : 2015-05-24
Category : Technology & Engineering
ISBN : 9783319197760

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9th International Conference on Practical Applications of Computational Biology and Bioinformatics by Ross Overbeek,Miguel P. Rocha,Florentino Fdez-Riverola,Juan F. De Paz Pdf

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.

Author : Maria-Magdalena Cid,Jorge Bravo
Publisher : John Wiley & Sons
Page : 554 pages
File Size : 52,7 Mb
Release : 2015-04-20
Category : Science
ISBN : 9783527333363

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Structure Elucidation in Organic Chemistry by Maria-Magdalena Cid,Jorge Bravo Pdf

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.

Author : Valentin P. Ananikov
Publisher : John Wiley & Sons
Page : 483 pages
File Size : 51,7 Mb
Release : 2014-08-29
Category : Science
ISBN : 9783527678228

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Understanding Organometallic Reaction Mechanisms and Catalysis by Valentin P. Ananikov Pdf

Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.

Author : Anonim
Publisher : Academic Press
Page : 433 pages
File Size : 47,6 Mb
Release : 2010-06-14
Category : Science
ISBN : 9780123808998

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Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods by Anonim Pdf

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

Author : Christine Jeyaseelan,Ravin M. Jugade,Sheenam Thatai
Publisher : I K International Pvt Ltd
Page : 455 pages
File Size : 43,8 Mb
Release : 2022-11-21
Category : Science
ISBN : 9789390620883

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Instrumental Methods Of Analysis by Christine Jeyaseelan,Ravin M. Jugade,Sheenam Thatai Pdf

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.

Author : Anonim
Publisher : Royal Society of Chemistry
Page : 616 pages
File Size : 42,9 Mb
Release : 2015-05-12
Category : Science
ISBN : 9781782625155

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Nuclear Magnetic Resonance by Anonim Pdf

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.

Author : K. L. Ivanov,P. K. Madhu,G. Rajalakshmi
Publisher : John Wiley & Sons
Page : 597 pages
File Size : 48,6 Mb
Release : 2023-04-19
Category : Science
ISBN : 9781119806714

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Two-Dimensional (2D) NMR Methods by K. L. Ivanov,P. K. Madhu,G. Rajalakshmi Pdf

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.

Author : Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant
Publisher : Springer
Page : 481 pages
File Size : 51,6 Mb
Release : 2015-08-26
Category : Science
ISBN : 9783319220819

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Density-Functional Methods for Excited States by Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant Pdf

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

Author : Jordan R. Schmidt
Publisher : Unknown
Page : 196 pages
File Size : 43,8 Mb
Release : 2006
Category : Electronic
ISBN : WISC:89092620707

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Linear and Non-linear Vibrational Spectroscopy of Water and Aqueous Solutions by Jordan R. Schmidt Pdf