Structure And Dynamics Of Heterogeneous Molecular Systems

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Structure and Dynamics of Heterogeneous Molecular Systems

Author : Alfred B. Roney
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (173 download)

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Book Synopsis Structure and Dynamics of Heterogeneous Molecular Systems by : Alfred B. Roney

Download or read book Structure and Dynamics of Heterogeneous Molecular Systems written by Alfred B. Roney and published by . This book was released on 2006 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Although current classical force fields describe homogeneous single-componentsystems fairly well, they do not represent the response of an individual molecule's electronic structure to its local environment with enough detail to reliably predict atomic motions in interfacial regions such as a solvation structure or liquid surface. Since most chemical processes of non-trivial interest involve two or more dissimilar molecules interacting at a short distance, molecular models must accurately simulate the interactions between different molecular species as well as bulk behavior in order to provide useful information. Results from two simulation studies are presented to illustrate both the utility of current point-charge electrostatics models in liquid structure determination and the critical importance of modeling induction effects in liquid water.

International Symposium on Structure and Dynamics of Heterogeneous Systems

Author : Peter Entel
Publisher : World Scientific
ISBN 13 : 9789812793652
Total Pages : 366 pages
Book Rating : 4.7/5 (936 download)

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Book Synopsis International Symposium on Structure and Dynamics of Heterogeneous Systems by : Peter Entel

Download or read book International Symposium on Structure and Dynamics of Heterogeneous Systems written by Peter Entel and published by World Scientific. This book was released on 2000 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains contributions from co-operative research activities in physics and chemistry and addresses heterogeneous systems like atoms and molecules in complex environments, dye molecules like the retinal chromophore in the protein box of the human eye, interacting atoms/molecules in the interlayer of adsorbed structures, nucleation and domain formation processes in magnetic and martensitic systems. The particular aim of the contributions is to deduce the connection between different grades of heterogeneity and to bridge the gap between chemicals and heterogeneity on the atomic scale, and the physics of macroscopically heterogeneous systems. Besides the diverse experimental tools employed in the investigations, accompanying theoretical investigations range from ab initio molecular dynamics studies of the microscopic systems to Monte Carlo simulations of the larger-scale problems.

Structure and Dynamics of Molecular Systems

Author : R. Daudel
Publisher : Springer Science & Business Media
ISBN 13 : 9400953518
Total Pages : 278 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Structure and Dynamics of Molecular Systems by : R. Daudel

Download or read book Structure and Dynamics of Molecular Systems written by R. Daudel and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers

Download Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers PDF Online Free

Author : Peter Entel
Publisher : World Scientific
ISBN 13 : 9814493449
Total Pages : 356 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers by : Peter Entel

Download or read book Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers written by Peter Entel and published by World Scientific. This book was released on 2000-05-11 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains contributions from cooperative research activities in physics and chemistry and addresses heterogeneous systems like atoms and molecules in complex environments, dye molecules like the retinal chromophore in the protein box of the human eye, interacting atoms/molecules in the interlayer of adsorbed structures, nucleation and domain formation processes in magnetic and martensitic systems. The particular aim of the contributions is to deduce the connection between different grades of heterogeneity and to bridge the gap between chemicals and heterogeneity on the atomic scale, and the physics of macroscopically heterogeneous systems. Besides the diverse experimental tools employed in the investigations, accompanying theoretical investigations range from ab initio molecular dynamics studies of the microscopic systems to Monte-Carlo simulations of the larger-scale problems.

Structure and Dynamics of Molecular Systems

Author : R. Daudel
Publisher : Springer Science & Business Media
ISBN 13 : 9789027722461
Total Pages : 326 pages
Book Rating : 4.7/5 (224 download)

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Book Synopsis Structure and Dynamics of Molecular Systems by : R. Daudel

Download or read book Structure and Dynamics of Molecular Systems written by R. Daudel and published by Springer Science & Business Media. This book was released on 1986-05-31 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Structure and Dynamics of Non-Rigid Molecular Systems

Author : Y.G. Smeyers
Publisher : Springer Science & Business Media
ISBN 13 : 9401110662
Total Pages : 316 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Structure and Dynamics of Non-Rigid Molecular Systems by : Y.G. Smeyers

Download or read book Structure and Dynamics of Non-Rigid Molecular Systems written by Y.G. Smeyers and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Raymond Daudel
Publisher :
ISBN 13 :
Total Pages : 308 pages
Book Rating : 4.:/5 (797 download)

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Book Synopsis Structure and Dynamics of Molecular Systems by : Raymond Daudel

Download or read book Structure and Dynamics of Molecular Systems written by Raymond Daudel and published by . This book was released on 1983 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Structure and Dynamics of Heterogeneous Systems

Author : Peter Entel
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (592 download)

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Book Synopsis Structure and Dynamics of Heterogeneous Systems by : Peter Entel

Download or read book Structure and Dynamics of Heterogeneous Systems written by Peter Entel and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Structure and Dynamics of Molecular Systems

Author :
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (63 download)

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Book Synopsis Structure and Dynamics of Molecular Systems by :

Download or read book Structure and Dynamics of Molecular Systems written by and published by . This book was released on 1985 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 :
Total Pages : 578 pages
Book Rating : 4./5 ( download)

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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2010-01-29 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.

Molecular Dynamics

Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Molecular Dynamics by : Perla Balbuena

Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Molecular Heterogeneous Catalysis

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527608346
Total Pages : 488 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Molecular Heterogeneous Catalysis by : Rutger A. van Santen

Download or read book Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2009-06-10 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Water and Aqueous Solutions at Subzero Temperatures

Author : Felix Franks
Publisher :
ISBN 13 : 9781475769531
Total Pages : 500 pages
Book Rating : 4.7/5 (695 download)

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Book Synopsis Water and Aqueous Solutions at Subzero Temperatures by : Felix Franks

Download or read book Water and Aqueous Solutions at Subzero Temperatures written by Felix Franks and published by . This book was released on 2014-01-15 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Synergetics of Molecular Systems

Author : Lev N. Lupichev
Publisher : Springer
ISBN 13 : 3319081950
Total Pages : 337 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Synergetics of Molecular Systems by : Lev N. Lupichev

Download or read book Synergetics of Molecular Systems written by Lev N. Lupichev and published by Springer. This book was released on 2014-08-19 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences. Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural properties and plays a significant part in energy transfer processes, topological defects, dislocations, and related structure transitions. Real media, in which solitons take the form of solitary waves, are also considered. In this context, the formation of nonlinear waves in a continuous medium described by nonlinear equations is associated with spontaneous breaking of the local symmetry of the homogeneous system, which produces a range of interesting phenomena. A particular feature of this text is its combination of analytic and computational strategies to tackle difficult nonlinear problems at the molecular level of matter.

Molecular Dynamics Simulationof Heterogeneous Systems

Author : Martin Thomas Horsch
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (118 download)

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Book Synopsis Molecular Dynamics Simulationof Heterogeneous Systems by : Martin Thomas Horsch

Download or read book Molecular Dynamics Simulationof Heterogeneous Systems written by Martin Thomas Horsch and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Systems Engineering

Author :
Publisher : John Wiley & Sons
ISBN 13 : 3527316957
Total Pages : 331 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Molecular Systems Engineering by :

Download or read book Molecular Systems Engineering written by and published by John Wiley & Sons. This book was released on 2010-04-26 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: Inspired by the leading authority in the field, the Centre for Process Systems Engineering at Imperial College London, this book includes theoretical developments, algorithms, methodologies and tools in process systems engineering and applications from the chemical, energy, molecular, biomedical and other areas. It spans a whole range of length scales seen in manufacturing industries, from molecular and nanoscale phenomena to enterprise-wide optimization and control. As such, this will appeal to a broad readership, since the topic applies not only to all technical processes but also due to the interdisciplinary expertise required to solve the challenge. The ultimate reference for years to come.

"Structure and Dynamics in Complex Chemical Systems

Author :
Publisher :
ISBN 13 :
Total Pages : 2 pages
Book Rating : 4.:/5 (962 download)

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Book Synopsis "Structure and Dynamics in Complex Chemical Systems by :

Download or read book "Structure and Dynamics in Complex Chemical Systems written by and published by . This book was released on 2016 with total page 2 pages. Available in PDF, EPUB and Kindle. Book excerpt: 8-Session Symposium on STRUCTURE AND DYNAMICS IN COMPLEX CHEMICAL SYSTEMS: GAINING NEW INSIGHTS THROUGH RECENT ADVANCES IN TIME-RESOLVED SPECTROSCOPIES. The intricacy of most chemical, biochemical, and material processes and their applications are underscored by the complex nature of the environments in which they occur. Substantial challenges for building a global understanding of a heterogeneous system include (1) identifying unique signatures associated with specific structural motifs within the heterogeneous distribution, and (2) resolving the significance of each of multiple time scales involved in both small- and large-scale nuclear reorganization. This symposium focuses on the progress in our understanding of dynamics in complex systems driven by recent innovations in time-resolved spectroscopies and theoretical developments. Such advancement is critical for driving discovery at the molecular level facilitating new applications. Broad areas of interest include: Structural relaxation and the impact of structure on dynamics in liquids, interfaces, biochemical systems, materials, and other heterogeneous environments.