Computational Spectroscopy

Methods, Experiments and Applications

Author: Jörg Grunenberg

Publisher: John Wiley & Sons

ISBN: 3527643621

Category: Science

Page: 432

View: 784

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 Strategies for Spectroscopy

from Small Molecules to Nano Systems

Author: Vincenzo Barone

Publisher: John Wiley & Sons

ISBN: 1118008715

Category: Science

Page: 608

View: 5692

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.

Structure Elucidation in Organic Chemistry

The Search for the Right Tools

Author: Maria-Magdalena Cid,Jorge Bravo

Publisher: John Wiley & Sons

ISBN: 3527664637

Category: Science

Page: 552

View: 7459

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.

Recent Experimental and Computational Advances in Molecular Spectroscopy

Author: Rui Fausto

Publisher: Springer Science & Business Media

ISBN: 9401119740

Category: Science

Page: 454

View: 2603

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.

Comprehensive Chiroptical Spectroscopy

Applications in Stereochemical Analysis of Synthetic Compounds, Natural Products, and Biomolecules

Author: Nina Berova,Prasad L. Polavarapu,Koji Nakanishi,Robert W. Woody

Publisher: John Wiley & Sons

ISBN: 1118120388

Category: Science

Page: 872

View: 2259

This book provides an introduction to the important methods ofchiroptical spectroscopy in general, and circular dichroism (CD) inparticular, which are increasingly important in all areas ofchemistry, biochemistry, and structural biology. The book canbe used as a text for undergraduate and graduate students and asa reference for researchers in academia andindustry. Experimental methods and instrumentation aredescribed with topics ranging from the most widely used methods(electronic and vibrational CD) to frontier areas such as nonlinearspectroscopy and photoelectron CD, as well as the theory ofchiroptical methods and techniques for simulating chiropticalproperties. Applications of chiroptical spectroscopy toproblems in organic stereochemistry, inorganic stereochemistry, andbiochemistry and structural biology are also discussed,and each chapter is written by one or more leading authorities withextensive experience in the field.

Molecular Spectroscopy—Experiment and Theory

From Molecules to Functional Materials

Author: Andrzej Koleżyński,Magdalena Król

Publisher: Springer

ISBN: 9783030013547

Category: Science

Page: 524

View: 7508

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.

Biomolecular Spectroscopy: Advances from Integrating Experiments and Theory

Author: N.A

Publisher: Elsevier

ISBN: 0124165974

Category: Science

Page: 352

View: 2191

Published continuously since 1944, Advances in Protein Chemistry and Structural Biology has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. Covers reviews of methodology and research in all aspects of protein chemistry Brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics

Organic Stereochemistry

Experimental and Computational Methods

Author: Hua-Jie Zhu

Publisher: John Wiley & Sons

ISBN: 3527338225

Category: Science

Page: 334

View: 2471

Adopting a novel approach to the topic by combining theoretical knowledge and practical results, this book presents the most popular and useful computational and experimental methods applied for studying the stereochemistry of chemical reactions and compounds. The text is clearly divided into three sections on fundamentals, spectroscopic and computational techniques, and applications in organic synthesis. The first part provides a brief introduction to the field of chirality and stereochemistry, while the second part covers the different methodologies, such as optical rotation, electronic circular dichroism, vibrational circular dicroism, and Raman spectroscopy. The third section then goes on to describe selective examples in organic synthesis, classified by reaction type, i.e. enantioselective, chemoselective and stereoselective reactions. A final chapter on total synthesis of natural products rounds off the book. A valuable reference for researchers in academia and industry working in the field of organic synthesis, computational chemistry, spectroscopy or medicinal chemistry.

Optical Spectroscopy and Computational Methods in Biology and Medicine

Author: Malgorzata Baranska

Publisher: Springer Science & Business Media

ISBN: 9400778325

Category: Science

Page: 540

View: 353

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.

Theory and Methods of Computational Vibronic Spectroscopy

Author: Sergey A. Astakhov,Victor I. Baranov,Lev A. Gribov

Publisher: Nova Science Pub Incorporated

ISBN: 9781604566024

Category: Science

Page: 83

View: 1057

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.

Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation

A Homage to the Pioneering Work of Stanisław Kielich (1925-1993)

Author: G. Maroulis,T. Bancewicz,B. Champagne

Publisher: IOS Press

ISBN: 1607507420

Category: Science

Page: 544

View: 1830

The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.

Spectroscopic Properties of Inorganic and Organometallic Compounds

Author: Jack Yarwood,Richard Douthwaite,Simon Duckett

Publisher: Royal Society of Chemistry

ISBN: 1847559182

Category: Reference

Page: 449

View: 2482

Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.

Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics

Theory and Computational Methods for Understanding Molecular Spectroscopy and Chemical Reactions

Author: Stavros C. Farantos

Publisher: Springer

ISBN: 3319099884

Category: Science

Page: 158

View: 8683

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Structural and Mechanistic Enzymology

Bringing Together Experiments and Computing

Author: N.A

Publisher: Academic Press

ISBN: 0123983185

Category: Science

Page: 472

View: 6821

Both strategies for investigation (computational and experimental) in structural and mechanistic Enzymology have developed to some extent independently. However, over the last few years a trend has emerged for strengthening their integration. This combination not only brings together computations and experiments focused on the same enzymatic problems, but also provides complementary insights into the investigated properties and has a powerful synergy effect. This thematic volume of Advances in Protein Chemistry and Structural Biology focuses on the recent success in structural and mechanistic enzymology and has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches. The selected contributions demonstrate how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design. Focuses on the recent success in structural and mechanistic enzymology Has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches Demonstrates how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design

Scanning Probe Microscopy and Spectroscopy

Methods and Applications

Author: Roland Wiesendanger

Publisher: Cambridge University Press

ISBN: 9780521428477

Category: Science

Page: 637

View: 3669

The investigation and manipulation of matter on the atomic scale have been revolutionised by scanning tunnelling microscopy and related scanning probe techniques. This book is the first to provide a clear and comprehensive introduction to this subject. Beginning with the theoretical background of scanning tunnelling microscopy, the design and instrumentation of practical STM and associated systems are described in detail, as are the applications of these techniques in fields such as condensed matter physics, chemistry, biology, and nanotechnology. Containing 350 illustrations, and over 1200 references, this unique book represents an ideal introduction to the subject for final-year undergraduates in physics or materials science. It will also be invaluable to graduate students and researchers in any branch of science where scanning probe techniques are used.

Nuclear Magnetic Resonance

Author: Cynthia J. Jameson

Publisher: Royal Society of Chemistry

ISBN: 1849731470

Category: Medical

Page: 533

View: 9055

As a spectroscopic method, nuclear magnetic resonance (NMR) has seen spectacular growth, both as a technique and in its applications. Today's applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules, which is covered in two reports: NMR of Proteins and Nucleic Acids and NMR of Carbohydrates, Lipids and Membranes. In his foreword to the first volume, the then editor, Professor Robin Harris announced that the series would be a discussion on the phenomena of NMR and that articles will be critical surveys of the literature. This has certainly remained the case throughout the series, and in line with its predecessors, Volume 40 aims to provide a comprehensive coverage of the relevant NMR literature. For the current volume this relates to publications appearing between June 2009 and May 2010 (the nominal period of coverage in volume 1 was July 1970 to June 1971). Compared to the previous volume there are some new members of the reporting team. Theoretical Aspects of Spin-Spin Couplings are covered by J. Jazwinski, while E. Swiezewska and J.W3/4jcik provide an account of NMR of Carbohydrates, Lipids and Membranes.

Linear-Scaling Techniques in Computational Chemistry and Physics

Methods and Applications

Author: Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski

Publisher: Springer Science & Business Media

ISBN: 9789048128532

Category: Science

Page: 516

View: 3591

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Conical Intersections

Theory, Computation and Experiment

Author: Wolfgang Domcke,David R. Yarkony,Horst Köppel

Publisher: World Scientific

ISBN: 9814313459

Category: Science

Page: 754

View: 7925

Pt. I. Fundamental aspects and electronic structure. 1. Conical intersections in organic photochemistry / M. A. Robb. 2. Efficient excited-state deactivation in organic chromophores and biologically relevant molecules: role of electron and proton transfer processes / A. L. Sobolewski and W. Domcke. 3. Three-state conical intersections / S. Matsika. 4. Spin-orbit vibronic coupling in Jahn-Teller systems / L. V. Poluyanov and W. Domcke. 5. Symmetry analysis of geometric-phase effects in quantum dynamics / S. C. Althorpe -- pt. II. Dynamics at conical intersections. 6. Conical intersections in electron photodetachment spectroscopy: theory and applications / M. S. Schuurman and D. R. Yarkony. 7. Multistate vibronic dynamics and multiple conical intersections / S. Faraji, S. Gomez-Carrasco and H. Koppel. 8. Conical intersections coupled to an environment / I. Burghardt ... [et al.]. 9. Ab initio multiple spawning: first principles dynamics around conical intersections / S. Yang and T. J. Martinez. 10. Non-Born-Oppenheimer molecular dynamics for conical intersections, avoided crossings, and weak interactions / A. W. Jasper and D. G. Truhlar. 11. Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules / M. Barbatti, R. Shepard and H. Lischka. 12. Nonadiabatic trajectory calculations with ab initio and semiempirical methods / E. Fabiano ... [et al.]. 13. Multistate nonadiabatic dynamics "on the fly" in complex systems and its control by laser fields / R. Mitric, J. Petersen and V. Bonacic-Koutecky. 14. Laser control of ultrafast dynamics at conical intersections / Y. Ohtsuki and W. Domcke -- pt. III. Experimental detection of dynamics at conical intersections. 15. Exploring nuclear motion through conical intersections in the UV photodissociation of azoles, phenols and related systems / T. A. A. Oliver ... [et al.]. 16. Interrogation of nonadiabatic molecular dynamics via time-resolved photoelectron spectroscopy / M. S. Schuurman and A. Stolow. 17. Pump-probe spectroscopy of ultrafast vibronic dynamics in organic chromophores / N. K. Schwalb ... [et al.]. 18. Femtosecond pump-probe polarization spectroscopy of vibronic dynamics at conical intersections and funnels / W. K. Peters, E. R. Smith and D. M. Jonas

Computational and Experimental Chemistry

Developments and Applications

Author: Tanmoy Chakraborty,Michael J. Bucknum,Eduardo A. Castro

Publisher: CRC Press

ISBN: 1926895290

Category: Science

Page: 355

View: 2960

This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.