Structure and Dynamics of Molecular Systems

Structure and Dynamics of Molecular Systems

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 ...

Author: R. Daudel

Publisher: Springer Science & Business Media

ISBN: 9789400953512

Category: Science

Page: 282

View: 148

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.
Categories: Science

Structure and Dynamics of Molecular Systems

Structure and Dynamics of Molecular Systems

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 ...

Author: R. Daudel

Publisher: Springer Science & Business Media

ISBN: 9027719772

Category: Science

Page: 302

View: 146

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.
Categories: Science

Structure and Dynamics of Non Rigid Molecular Systems

Structure and Dynamics of Non Rigid Molecular Systems

THE STRUCTURE, SYMMETRY, AND PROPERTIES OF NON-RIGID MOLECULES ALEXANDER I. BOLDYREV* Institute of Chemical Physics, Russian Academy of Sciences, Kosygin str 4, Moscow V-334, Russia Abstract. Problems of molecular structure and a ...

Author: Y.G. Smeyers

Publisher: Springer Science & Business Media

ISBN: 9789401110662

Category: Science

Page: 309

View: 112

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.
Categories: Science

Structure and Dynamics of Molecular Systems

Structure and Dynamics of Molecular Systems

This volume is the second of a set of two which contain 28 selected from the l. j.

Author: R. Daudel

Publisher: Springer

ISBN: 9401085722

Category: Science

Page: 320

View: 705

This volume is the second of a set of two which contain 28 selected from the l. j. O invited lectures given at the internatim;al 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; H) molecular relaxation and motion; iii) charge, spin and momentum distributions and intermolecular interactions; iv) collective phenomena in condensed matter. The first volume deals mostly with the first two topics, the second volume mostly with the last two. The two volumes consist of an approximately equal number of self-con tained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first two papers of the present volume deal with theoretical aspects of intermolecular interactions: the first paper with the physical origin of the so-called non-exchange molecular terms, a complete deriva tion of which is given using Rayleigh-Schrodinger second-order perturba tion theory; the second paper with the symmetry analysis of the effects of interactions between rigid molecules and crystal environments, using the isodynamic-group theoretical approach devised by Altmann for non rigid systems.
Categories: Science

Electronic and Nuclear Dynamics in Molecular Systems

Electronic and Nuclear Dynamics in Molecular Systems

4.10 Probing molecular structures and dynamics by observing photoelectron angular distributions from aligned molecules Meckel et al. demonstrated that the momentum distributions of the photoelectrons ejected from aligned O2 and N2 ...

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ISBN: 9789814469166

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From Dynamics to Structure and Function of Model Bio molecular Systems

From Dynamics to Structure and Function of Model Bio molecular Systems

" The purpose of this thesis was to extend recent works on structure and dynamics of hydrogen bonded crystals to model bio-molecular systems and biological processes.

Author: Fabien Fontaine-Vive-Curtaz

Publisher: Pro Universitate

ISBN: 1586037412

Category: Science

Page: 146

View: 321

" The purpose of this thesis was to extend recent works on structure and dynamics of hydrogen bonded crystals to model bio-molecular systems and biological processes. The tools that are used are neutron scattering (NS) and density functional theory (DFT) and force field (FF) based simulation methods. The quantitative and parameter-free link (in the case of DFT methods) between structure and dynamics has been applied to strong hydrogen bonded crystals and bio-polymers such as collagen and DNA. In several SSHB crystals, DFT normal modes and molecular dynamics calculations revealed the mechanism of proton transfer as being driven by low frequency phonons. In DNA, the structure-dynamics-function is base-pair opening, which is related to various bio-physical processes like replication and transcription. Force field methods were used and normal mode analysis to identify modes with base-pair opening character. The oriented DNA films for experiments were made using the wet spinning method and the equipment was successfully installed and modernized during the thesis at ILL. "
Categories: Science

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity.

Author: Ilia A. Solov’yov

Publisher: Springer

ISBN: 9783319560878

Category: Science

Page: 451

View: 901

This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).
Categories: Science