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Author : Rui Fausto
Publisher : Unknown
Page : 480 pages
File Size : 55,6 Mb
Release : 1993-07-31
Category : Electronic
ISBN : 9401119759
Author : Rui Fausto
Publisher : Springer Science & Business Media
Page : 458 pages
File Size : 49,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401119740
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.
Author : Andrzej Koleżyński,Magdalena Król
Publisher : Springer
Page : 524 pages
File Size : 47,5 Mb
Release : 2018-10-10
Category : Science
ISBN : 9783030013554
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 : Jörg Grunenberg
Publisher : John Wiley & Sons
Page : 421 pages
File Size : 44,9 Mb
Release : 2011-08-24
Category : Science
ISBN : 9783527643622
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 : Per Jensen,Philip R. Bunker
Publisher : John Wiley & Sons
Page : 696 pages
File Size : 51,8 Mb
Release : 2000-11-02
Category : Mathematics
ISBN : UOM:39015049545075
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 : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 448 pages
File Size : 51,9 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048125968
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Author : Anonim
Publisher : Elsevier
Page : 350 pages
File Size : 47,7 Mb
Release : 2005-12-20
Category : Science
ISBN : 0080461719
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
Page : 248 pages
File Size : 49,6 Mb
Release : 2018-12-17
Category : Science
ISBN : 9783110568196
DFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering.
Author : G Davidson
Publisher : Royal Society of Chemistry
Page : 468 pages
File Size : 49,6 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847555120
Spectroscopic Properties of Inorganic and Organometallic Compounds provides a unique source of information on an important area of chemistry. Divided into sections mainly according to the particular spectroscopic technique used, coverage in each volume includes: NMR (with reference to stereochemistry, dynamic systems, paramagnetic complexes, solid state NMR and Groups 13-18); nuclear quadrupole resonance spectroscopy; vibrational spectroscopy of main group and transition element compounds and coordinated ligands; and electron diffraction. Reflecting the growing volume of published work in this field, researchers will find this Specialist Periodical Report an invaluable source of information on current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers. www.rsc.org/spr
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 43,8 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : Andrzej Koleżyński,Magdalena Król
Publisher : Unknown
Page : 128 pages
File Size : 41,6 Mb
Release : 2019
Category : Molecular spectroscopy
ISBN : 3030013561
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 : Donald L Thompson
Publisher : World Scientific
Page : 748 pages
File Size : 49,8 Mb
Release : 1998-04-15
Category : Science
ISBN : 9789814496605
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field. The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other “novices” who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field. Contents:Computational Methods for Polyatomic Bimolecular Reactions (G C Schatz et al.)Nonadiabatic Dynamics (J C Tully)Methods for Gas-Surface Scattering (B Jackson)Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena (I Benjamin)Direct Dynamics Simulations of Reactive Systems (K Bolton et al.)Mapping Multidimensional Intramolecular Dynamics Using Frequency Analysis (J von Milczewski & T Uzer)Quantum Generalized Langevin Equation Approach to Multidimensional Dynamics (H K McDowell)Quantum Molecular Dynamics Simulations of Processes in Large Clusters: Methods and Applications (R B Gerber et al.)Theoretical Investigations of Chemical and Physical Processes Under Matrix Isolation Conditions (L M Raff)Macromolecular Dynamics (R V Stanton et al.)Molecular Dynamics Simulations of Carbohydrate Solvation (J W Brady)Computational Simulation and Modeling of Molecular-Based Materials (B G Sumpter et al.)Molecular Simulation of Detonation (B M Rice)Monte Carlo Methods in Chemistry: A Tutorial (J D Doll & D L Freeman)Monte Carlo Methods for Rate Processes (A J Marks)Testing the Accuracy of Practical Semiclassical Methods: Variational Transition State Theory with Optimized Multidimensional Tunneling (T C Allison & D G Truhlar)A Multidimensional Semiclassical Approach for Treating Tunneling Within Classical Trajectory Simulations (Y Guo & D L Thompson) Readership: Researchers in chemical dynamics. Keywords:Molecular Dynamics;Monte Carlo;Molecular Simulations;Classical Trajectories;Chemical Reactions;Molecular Scattering;Electronic Non-Adiabatic Processes;Detonation;Solvation;Interfacial Phenomena;Liquids;Macromolecules;Carbohydrates;Reaction Rates;Tunneling;Semiclassical Mechanics;Materials;Matrix Isolation;Diffusion;Time-Dependent Quantum Mechanics;Direct Dynamics
Author : Ambrish Kumar Srivastava
Publisher : CRC Press
Page : 293 pages
File Size : 44,8 Mb
Release : 2024-08-06
Category : Science
ISBN : 9781040099810
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Author : Robin D. Rogers,Kenneth Richard Seddon,Sergei Volkov
Publisher : Springer Science & Business Media
Page : 563 pages
File Size : 46,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401001274
This book contains the lecture notes for the NATO Advanced Research Workshop on th Green Industrial Applications of Ionic Liquids held April 12th_16 , 2000 in Heraklion, Crete, Greece. This was the fIrst international meeting devoted to research in the area of ionic liquids (salts with melting points below 100 0c), and was intended to explore the promise of ionic liquids as well as to set a research agenda for the fIeld. It was the fIrst international meeting dedicated to the study and application of ionic liquids as solvents, and forty-one scientists and engineers from academia, industry, and government research laboratories (as well as six industry observers and four student assistants) met to discuss the current and future status of the application of ionic liquids to new green industrial technologies. It was immediately clear that the number of organic chemists and engineers working in the fIeld needed to be increased. It was also clear that the declining interest in high temperature molten salts and subsequent increase in low melting ionic liquid solvents had not yet taken hold in Eastern Europe. Participants from NATO Partner Countries contributed signifIcant expertise in high temperature molten salts and were able to take back a new awareness and interest in ionic liquid solvents.
Author : V.P. Gupta
Publisher : Academic Press
Page : 478 pages
File Size : 43,5 Mb
Release : 2015-10-15
Category : Science
ISBN : 9780128035016
Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
