Theory And Methods Of Computational Vibronic Spectroscopy

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Theory and Methods of Computational Vibronic Spectroscopy

Sergey A. Astakhov,Viktor Ivanovich Baranov,Lev Aleksandrovich Gribov
Theory and Methods of Computational Vibronic Spectroscopy Book PDF

Author : Sergey A. Astakhov,Viktor Ivanovich Baranov,Lev Aleksandrovich Gribov
Publisher : Nova Science Publishers
Page : 96 pages
File Size : 50,5 Mb
Release : 2009
Category : Computers
ISBN : STANFORD:36105132277406

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Theory and Methods of Computational Vibronic Spectroscopy by Sergey A. Astakhov,Viktor Ivanovich Baranov,Lev Aleksandrovich Gribov Pdf

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.

New Research on Lasers and Electro-optics

William T. Arkin
New Research on Lasers and Electro optics Book PDF

Author : William T. Arkin
Publisher : Nova Publishers
Page : 348 pages
File Size : 40,6 Mb
Release : 2007
Category : Science
ISBN : 1600211127

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New Research on Lasers and Electro-optics by William T. Arkin Pdf

It is expected that ongoing advances in optics will revolutionise the 21st century as they began doing in the last quarter of the 20th. Such fields as communications, materials science, computing and medicine are leaping forward based on developments in optics. This series presents leading edge research on optics and lasers from researchers spanning the globe.

Modern Vibrational Spectroscopy and Micro-Spectroscopy

Max Diem
Modern Vibrational Spectroscopy and Micro Spectroscopy Book PDF

Author : Max Diem
Publisher : John Wiley & Sons
Page : 432 pages
File Size : 49,5 Mb
Release : 2015-06-16
Category : Science
ISBN : 9781118824986

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Modern Vibrational Spectroscopy and Micro-Spectroscopy by Max Diem Pdf

Modern Vibrational Spectroscopy and Micro-Spectroscopy: Theory, Instrumentation and Biomedical Applications unites the theory and background of conventional vibrational spectroscopy with the principles of microspectroscopy. It starts with basic theory as it applies to small molecules and then expands it to include the large biomolecules which are the main topic of the book with an emphasis on practical experiments, results analysis and medical and diagnostic applications. This book is unique in that it addresses both the parent spectroscopy and the microspectroscopic aspects in one volume. Part I covers the basic theory, principles and instrumentation of classical vibrational, infrared and Raman spectroscopy. It is aimed at researchers with a background in chemistry and physics, and is presented at the level suitable for first year graduate students. The latter half of Part I is devoted to more novel subjects in vibrational spectroscopy, such as resonance and non-linear Raman effects, vibrational optical activity, time resolved spectroscopy and computational methods. Thus, Part 1 represents a short course into modern vibrational spectroscopy. Part II is devoted in its entirety to applications of vibrational spectroscopic techniques to biophysical and bio-structural research, and the more recent extension of vibrational spectroscopy to microscopic data acquisition. Vibrational microscopy (or microspectroscopy) has opened entirely new avenues toward applications in the biomedical sciences, and has created new research fields collectively referred to as Spectral Cytopathology (SCP) and Spectral Histopathology (SHP). In order to fully exploit the information contained in the micro-spectral datasets, methods of multivariate analysis need to be employed. These methods, along with representative results of both SCP and SHP are presented and discussed in detail in Part II.

Computational Spectroscopy

Jörg Grunenberg
Computational Spectroscopy Book PDF

Author : Jörg Grunenberg
Publisher : John Wiley & Sons
Page : 421 pages
File Size : 44,8 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.

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 : 48,7 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 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 : 44,7 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.

Theory and Applications of Computational Chemistry

Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Theory and Applications of Computational Chemistry Book PDF

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 50,6 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Computational Strategies for Spectroscopy

Vincenzo Barone
Computational Strategies for Spectroscopy Book PDF

Author : Vincenzo Barone
Publisher : John Wiley & Sons
Page : 608 pages
File Size : 45,5 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.

Vibrational Dynamics Of Molecules

Joel M Bowman
Vibrational Dynamics Of Molecules Book PDF

Author : Joel M Bowman
Publisher : World Scientific
Page : 603 pages
File Size : 49,6 Mb
Release : 2022-06-14
Category : Science
ISBN : 9789811237928

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Vibrational Dynamics Of Molecules by Joel M Bowman Pdf

Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.

Computational Methods in Chemistry

Joachim Bargon
Computational Methods in Chemistry Book PDF

Author : Joachim Bargon
Publisher : Springer Science & Business Media
Page : 337 pages
File Size : 55,6 Mb
Release : 2013-03-09
Category : Science
ISBN : 9781468437287

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Computational Methods in Chemistry by Joachim Bargon Pdf

The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.

Molecular Spectroscopy—Experiment and Theory

Andrzej Koleżyński,Magdalena Król
Molecular Spectroscopy Experiment and Theory Book PDF

Author : Andrzej Koleżyński,Magdalena Król
Publisher : Springer
Page : 524 pages
File Size : 45,6 Mb
Release : 2018-10-10
Category : Science
ISBN : 9783030013554

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Molecular Spectroscopy—Experiment and Theory by Andrzej Koleżyński,Magdalena Król Pdf

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.

Encyclopedia of Spectroscopy and Spectrometry

Anonim
Encyclopedia of Spectroscopy and Spectrometry Book PDF

Author : Anonim
Publisher : Academic Press
Page : 3716 pages
File Size : 55,7 Mb
Release : 2016-09-22
Category : Science
ISBN : 9780128032251

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Encyclopedia of Spectroscopy and Spectrometry by Anonim Pdf

This third edition of the Encyclopedia of Spectroscopy and Spectrometry, Three Volume Set provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. The new edition will include over 80 new articles across the field. These will complement those from the previous edition, which have been brought up-to-date to reflect the latest trends in the field. Coverage in the third edition includes: Atomic spectroscopy Electronic spectroscopy Fundamentals in spectroscopy High-Energy spectroscopy Magnetic resonance Mass spectrometry Spatially-resolved spectroscopic analysis Vibrational, rotational and Raman spectroscopies The new edition is aimed at professional scientists seeking to familiarize themselves with particular topics quickly and easily. This major reference work continues to be clear and accessible and focus on the fundamental principles, techniques and applications of spectroscopy and spectrometry. Incorporates more than 150 color figures, 5,000 references, and 300 articles for a thorough examination of the field Highlights new research and promotes innovation in applied areas ranging from food science and forensics to biomedicine and health Presents a one-stop resource for quick access to answers and an in-depth examination of topics in the spectroscopy and spectrometry arenas

Modern Vibrational Spectroscopy and Micro-Spectroscopy

Max Diem
Modern Vibrational Spectroscopy and Micro Spectroscopy Book PDF

Author : Max Diem
Publisher : John Wiley & Sons
Page : 469 pages
File Size : 53,5 Mb
Release : 2015-08-17
Category : Science
ISBN : 9781118824863

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Modern Vibrational Spectroscopy and Micro-Spectroscopy by Max Diem Pdf

Modern Vibrational Spectroscopy and Micro-Spectroscopy: Theory, Instrumentation and Biomedical Applications unites the theory and background of conventional vibrational spectroscopy with the principles of microspectroscopy. It starts with basic theory as it applies to small molecules and then expands it to include the large biomolecules which are the main topic of the book with an emphasis on practical experiments, results analysis and medical and diagnostic applications. This book is unique in that it addresses both the parent spectroscopy and the microspectroscopic aspects in one volume. Part I covers the basic theory, principles and instrumentation of classical vibrational, infrared and Raman spectroscopy. It is aimed at researchers with a background in chemistry and physics, and is presented at the level suitable for first year graduate students. The latter half of Part I is devoted to more novel subjects in vibrational spectroscopy, such as resonance and non-linear Raman effects, vibrational optical activity, time resolved spectroscopy and computational methods. Thus, Part 1 represents a short course into modern vibrational spectroscopy. Part II is devoted in its entirety to applications of vibrational spectroscopic techniques to biophysical and bio-structural research, and the more recent extension of vibrational spectroscopy to microscopic data acquisition. Vibrational microscopy (or microspectroscopy) has opened entirely new avenues toward applications in the biomedical sciences, and has created new research fields collectively referred to as Spectral Cytopathology (SCP) and Spectral Histopathology (SHP). In order to fully exploit the information contained in the micro-spectral datasets, methods of multivariate analysis need to be employed. These methods, along with representative results of both SCP and SHP are presented and discussed in detail in Part II.

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 : 43,5 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.

Conical Intersections

Wolfgang Domcke,David Yarkony,Horst K”ppel
Conical Intersections Book PDF

Author : Wolfgang Domcke,David Yarkony,Horst K”ppel
Publisher : World Scientific
Page : 857 pages
File Size : 52,7 Mb
Release : 2004
Category : Science
ISBN : 9789812386724

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Conical Intersections by Wolfgang Domcke,David Yarkony,Horst K”ppel Pdf

This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.