Computational Methods In Vibrational Spectroscopy
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| Author | : Jörg Grunenberg |
| Publisher | : John Wiley & Sons |
| Total Pages | : 421 |
| Release | : 2011-08-24 |
| Genre | : Science |
| ISBN | : 3527643621 |
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 | : Max Diem |
| Publisher | : Wiley-Interscience |
| Total Pages | : 312 |
| Release | : 1993-12-31 |
| Genre | : Science |
| ISBN | : |
Practical and up-to-date, it incorporates some theoretical background material necessary to understand vibrational spectroscopy principles in addition to computational methods, instrumental aspects, novel developments and a number of detailed examples for vibrational spectra interpretations. Features a chapter on biological applications of vibrational spectroscopy and one devoted to a new branch of vibrational spectroscopy carried out with circularly polarized light.
| Author | : Feride Severcan |
| Publisher | : IOS Press |
| Total Pages | : 432 |
| Release | : 2012 |
| Genre | : Medical |
| ISBN | : 1614990581 |
In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier transform infrared (FTIR), Near infrared (NIR), Terahertz and Raman spectroscopy for diagnosis and screening in fields ranging from medicine, dentistry, forensics and aquatic science. Many of the chapters provide information on sample preparation, data acquisition and data interpretation that would be particularly valuable for new users of these techniques including established scientists and graduate students in both academia and industry.
| Author | : Christian Huck |
| Publisher | : MDPI |
| Total Pages | : 496 |
| Release | : 2020-01-03 |
| Genre | : Science |
| ISBN | : 303928052X |
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.
| Author | : Joel M Bowman |
| Publisher | : World Scientific |
| Total Pages | : 603 |
| Release | : 2022-06-14 |
| Genre | : Science |
| ISBN | : 9811237921 |
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.
| Author | : Malgorzata Baranska |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 540 |
| Release | : 2013-12-05 |
| Genre | : Science |
| ISBN | : 9400778325 |
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.
| Author | : Joachim Bargon |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 337 |
| Release | : 2013-03-09 |
| Genre | : Science |
| ISBN | : 1468437283 |
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.
| Author | : Philippe B Wilson |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 383 |
| Release | : 2020-12-08 |
| Genre | : Science |
| ISBN | : 1788019857 |
As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.
| Author | : Andrzej Koleżyński |
| Publisher | : Springer |
| Total Pages | : 529 |
| Release | : 2018-10-10 |
| Genre | : Science |
| ISBN | : 3030013553 |
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.
| Author | : Philip C H Mitchell |
| Publisher | : World Scientific |
| Total Pages | : 670 |
| Release | : 2005-06-15 |
| Genre | : Science |
| ISBN | : 9814482005 |
Inelastic neutron scattering (INS) is a spectroscopic technique in which neutrons are used to probe the dynamics of atoms and molecules in solids and liquids. This book is the first, since the late 1960s, to cover the principles and applications of INS as a vibrational-spectroscopic technique. It provides a hands-on account of the use of INS, concentrating on how neutron vibrational spectroscopy can be employed to obtain chemical information on a range of materials that are of interest to chemists, biologists, materials scientists, surface scientists and catalyst researchers. This is an accessible and comprehensive single-volume primary text and reference source.
