Structure And Dynamics Of Non Rigid Molecular Systems

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Structure And Dynamics Of Non Rigid Molecular Systems

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Author : Y.G. Smeyers
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Structure And Dynamics Of Non Rigid Molecular Systems written by Y.G. Smeyers and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

This volume contains a selection of scientific papers related to the structure and dynamics of non-rigid molecules. This frontline topic was born a few decades ago, when Longuet-Higgins proposed his famous theory of Molecular Symmetry Groups (Mol. Phys. 6, (1962) 457). Unfortunately, since this early paper, very few publications have been devoted to the study of non-rigid molecules. Let us mention some books which dedicate some chapters to them: Induced Representations in Crystals and Molecules, by S. L. Altmann, Academic Publishers, 1977; Molecular Symmetry and Spectroscopy, by P. R. Bunker, Academic Publishers, 1979; and finally Large Amplitude Motion in Molecules, Vols. I and II, by several authors, Springer Verlag, 1979. More recently an International Symposium on Non-Rigid Molecules was held in Paris, France, from 1-7 July 1982, the proceedings of which were published in the volume entitled Symmetries and Properties of Non-Rigid Molecules. A Comprehensive Survey, edited by J. Maruani et al., Elsevier, 1983. Finally, we should mention the very specialized work The Permutational Approach to Dynamic Stereochemistry, by J. Brocas et al., McGraw-Hill, 1983. The purpose of this book is to fill in this information on the structure and dynamics of non-rigid systems. To this aim, we have gathered a collection of recent papers written by the most qualified specialists in the world, covering a large field from van der Waals molecules to inorganic complexes and organic polyrotor molecules, as well as considering statistical and dynamic aspects.

Structure And Dynamics Of Molecular Systems

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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Structure And Dynamics Of Molecular Systems written by R. Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; ii) molecular relaxation and motion; iii) charge, spin and momentum distributions in molecular solids; iv) collective phenomena in condensed matter. The first volume deals f)1ostly with the first two topics, the second volume mostly with the last two. Each volume consists of about fifteen self contained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first four papers of the present volume deal with theoretical aspects of structure and reactivity problems, with particular attention being paid to topology considerations, which have joined symmetry con siderations as an important tool in approaching chemistry problems. The treatment of nuclear probability density distributions is performed on a model basis for a simple system, even though it has come to the attention of theoreticians through experimental results for complex systems.

Structures And Conformations Of Non Rigid Molecules

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Author : J. Laane
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Structures And Conformations Of Non Rigid Molecules written by J. Laane and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.

Molecular Complexes In Earth S Planetary Cometary And Interstellar Atmospheres

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Author : Zdenek Slanina
language : en
Publisher: World Scientific
Release Date : 1998-07-04

Molecular Complexes In Earth S Planetary Cometary And Interstellar Atmospheres written by Zdenek Slanina and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-07-04 with Science categories.

This book introduces systematically the concept of weakly-bound complexes into the broad field of atmospheric sciences. To fill up the gap between our rapidly expanding knowledge of the individual properties of Van der Waals and hydrogen-bonded molecules, and our understanding of their role in the atmospheric processes, an ensemble of related topics are covered by a team of expert co-authors. The general properties of the weakly bound molecular complexes (or “clusters”) are discussed, as well as their distribution in the planetary atmospheres. Collision-induced and dimeric absorption and emission are considered in the context of atmospheric spectroscopy. The advanced experimental techniques which enable us to study the spectroscopic features of molecular complexes in the gas phase, or which are adsorbed, are reviewed. The role of molecular complexes in the cometary atmosphere, the Earth mesosphere, and the atmospheres of the giant planets and some of their satellites are also discussed in detail.

Dynamics Of Molecules And Chemical Reactions

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Author : Robert Wyatt
language : en
Publisher: CRC Press
Release Date : 1996-06-27

Dynamics Of Molecules And Chemical Reactions written by Robert Wyatt and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-06-27 with Science categories.

Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.

Biocomputing

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Author : Panos M. Pardalos
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-12-01

Biocomputing written by Panos M. Pardalos and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-12-01 with Technology & Engineering categories.

In the quest to understand and model the healthy or sick human body, re searchers and medical doctors are utilizing more and more quantitative tools and techniques. This trend is pushing the envelope of a new field we call Biomedical Computing, as an exciting frontier among signal processing, pattern recognition, optimization, nonlinear dynamics, computer science and biology, chemistry and medicine. A conference on Biocomputing was held during February 25-27, 2001 at the University of Florida. The conference was sponsored by the Center for Applied Optimization, the Computational Neuroengineering Center, the Biomedical En gineering Program (through a Whitaker Foundation grant), the Brain Institute, the School of Engineering, and the University of Florida Research & Graduate Programs. The conference provided a forum for researchers to discuss and present new directions in Biocomputing. The well-attended three days event was highlighted by the presence of top researchers in the field who presented their work in Biocomputing. This volume contains a selective collection of ref ereed papers based on talks presented at this conference. You will find seminal contributions in genomics, global optimization, computational neuroscience, FMRI, brain dynamics, epileptic seizure prediction and cancer diagnostics. We would like to take the opportunity to thank the sponsors, the authors of the papers, the anonymous referees, and Kluwer Academic Publishers for making the conference successful and the publication of this volume possible. Panos M. Pardalos and Jose C.

Strategies And Applications In Quantum Chemistry

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Author : Y. Ellinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11

Strategies And Applications In Quantum Chemistry written by Y. Ellinger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.

Advances In Molecular Similarity

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Author : R. Carbó-Dorca
language : en
Publisher: Elsevier
Release Date : 1999-02-18

Advances In Molecular Similarity written by R. Carbó-Dorca and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-02-18 with Science categories.

This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.

The Structure And Dynamics Of Collagen And Myosin Systems

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Author : Karyl Ann Robbers Maier
language : en
Publisher:
Release Date : 1986

The Structure And Dynamics Of Collagen And Myosin Systems written by Karyl Ann Robbers Maier and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with categories.

Bulletin Of The Korean Chemical Society

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Author :
language : en
Publisher:
Release Date : 2003

Bulletin Of The Korean Chemical Society written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Chemistry categories.