Recent Experimental and Computational Advances in Molecular Spectroscopy
Recent Experimental and Computational Advances in Molecular Spectroscopy

Author: Rui Fausto

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 458

ISBN-13: 9401119740

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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.

Reviews in Computational Chemistry, Volume 17
Reviews in Computational Chemistry, Volume 17

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2003-05-08

Total Pages: 431

ISBN-13: 0471458813

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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

Advances in Quantum Chemistry
Advances in Quantum Chemistry

Author:

Publisher: Elsevier

Published: 2005-12-20

Total Pages: 350

ISBN-13: 9780080461717

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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.

Density Functional Theory
Density Functional Theory

Author: Ponnadurai Ramasami

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-12-17

Total Pages: 248

ISBN-13: 3110568195

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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.

Spectroscopic Properties of Inorganic and Organometallic Compounds
Spectroscopic Properties of Inorganic and Organometallic Compounds

Author: G Davidson

Publisher: Royal Society of Chemistry

Published: 2007-10-31

Total Pages: 468

ISBN-13: 1847555128

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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

Global Optimization in Action
Global Optimization in Action

Author: János D. Pintér

Publisher: Springer Science & Business Media

Published: 1995-11-30

Total Pages: 584

ISBN-13: 0792337573

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In science, engineering and economics, decision problems are frequently modelled by optimizing the value of a (primary) objective function under stated feasibility constraints. In many cases of practical relevance, the optimization problem structure does not warrant the global optimality of local solutions; hence, it is natural to search for the globally best solution(s). Global Optimization in Action provides a comprehensive discussion of adaptive partition strategies to solve global optimization problems under very general structural requirements. A unified approach to numerous known algorithms makes possible straightforward generalizations and extensions, leading to efficient computer-based implementations. A considerable part of the book is devoted to applications, including some generic problems from numerical analysis, and several case studies in environmental systems analysis and management. The book is essentially self-contained and is based on the author's research, in cooperation (on applications) with a number of colleagues. Audience: Professors, students, researchers and other professionals in the fields of operations research, management science, industrial and applied mathematics, computer science, engineering, economics and the environmental sciences.

Green Industrial Applications of Ionic Liquids
Green Industrial Applications of Ionic Liquids

Author: Robin D. Rogers

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 563

ISBN-13: 9401001278

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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.

Computational Studies
Computational Studies

Author: Ambrish Kumar Srivastava

Publisher: CRC Press

Published: 2024-08-06

Total Pages: 293

ISBN-13: 1040099815

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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.

Principles and Applications of Quantum Chemistry
Principles and Applications of Quantum Chemistry

Author: V.P. Gupta

Publisher: Academic Press

Published: 2015-10-15

Total Pages: 480

ISBN-13: 0128035013

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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