Download Full eBooks in PDF
Structure And Dynamics Of Molecular Systems Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Structure And Dynamics Of Molecular Systems book. This book definitely worth reading, it is an incredibly well-written.
Author : Raymond Daudel
Publisher : Unknown
Page : 308 pages
File Size : 54,8 Mb
Release : 1983
Category : Electronic
ISBN : OCLC:797128051
Author : R. Daudel,J.P. Korb,J.P. Lemaistre,J. Maruani
Publisher : Springer Science & Business Media
Page : 278 pages
File Size : 45,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400953512
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.
Author : Anonim
Publisher : Unknown
Page : 128 pages
File Size : 53,9 Mb
Release : 1985
Category : Molecular dynamics
ISBN : LCCN:lc85002010
Author : Anonim
Publisher : Unknown
Page : 128 pages
File Size : 41,5 Mb
Release : 1985
Category : Electronic
ISBN : OCLC:630913335
Author : Y.G. Smeyers
Publisher : Springer Science & Business Media
Page : 316 pages
File Size : 53,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401110662
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.
Author : R. Daudel,J.P. Korb,J.P. Lemaistre,Jean Maruani
Publisher : Springer Science & Business Media
Page : 302 pages
File Size : 52,6 Mb
Release : 1985-04-30
Category : Science
ISBN : 9027719772
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.
Author : Alfons Weber
Publisher : Springer Science & Business Media
Page : 623 pages
File Size : 50,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400939691
The study of weakly bound molecular complexes has in recent years brought this field of investigation to the forefront of physical and chemical research. The scope of the subject is wide and different terminology and nomenclature is current among the various subspecialties. Thus, the term "metal cluster" often connotes to the organic chemist a metal-organic compound, while the physicist will more likely think of groups of metal atoms held together by weak interatomic forces. Aggregates, clusters, complexes, van der Waals molecules, hydrogen-bonded molecules, etc. are terms currently in use, sometimes interchangeably while other times with well defined and mutually exclusive meanings. The subjects of this volume are the free, isolated vim der Waals and hydrogen-bonded molecules. Owing to the present state of experimental knowledge these are mostly dimers, i. e. , entities formed by two strongly bound molecules, an atom and a molecule, or two atoms held together by the weak hydrogen-bonding, or the still weaker van der Waals forces. Weakly bound complexes formed of more than two strongly bound sub-units, i. e. , trimers, tetramers, etc. , are now coming within reachof experimental observation and several papers in this book deal with them. The study of van der Waals and hydrogen-bonded interactions has been pursued for several decades. Most of these ,investigations have, however, dealt with systems in the condensed phase in which bulk effects are commingled with and therefore mask the weak binary interactions.
Author : R. Daudel,J.P. Korb,J.P. Lemaistre,Jean Maruani
Publisher : Springer
Page : 0 pages
File Size : 48,8 Mb
Release : 1986-05-31
Category : Science
ISBN : 9027722463
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.
Author : Volkhard May,Oliver Kühn
Publisher : John Wiley & Sons
Page : 549 pages
File Size : 50,7 Mb
Release : 2023-08-28
Category : Science
ISBN : 9783527339785
Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.
Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 288 pages
File Size : 40,6 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048129850
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 “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. 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 : Dominik Marx,Jürg Hutter
Publisher : Cambridge University Press
Page : 128 pages
File Size : 44,6 Mb
Release : 2009-04-30
Category : Science
ISBN : 1139477196
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author : Johannes Grotendorst
Publisher : Forschungszentrum Jülich
Page : 557 pages
File Size : 50,8 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367689
Author : Subrata Pal
Publisher : Academic Press
Page : 518 pages
File Size : 50,8 Mb
Release : 2019-08-13
Category : Science
ISBN : 9780128148563
Fundamentals of Molecular Structural Biology reviews the mathematical and physical foundations of molecular structural biology. Based on these fundamental concepts, it then describes molecular structure and explains basic genetic mechanisms. Given the increasingly interdisciplinary nature of research, early career researchers and those shifting into an adjacent field often require a "fundamentals" book to get them up-to-speed on the foundations of a particular field. This book fills that niche. Provides a current and easily digestible resource on molecular structural biology, discussing both foundations and the latest advances Addresses critical issues surrounding macromolecular structures, such as structure-based drug discovery, single-particle analysis, computational molecular biology/molecular dynamic simulation, cell signaling and immune response, macromolecular assemblies, and systems biology Presents discussions that ultimately lead the reader toward a more detailed understanding of the basis and origin of disease
Author : Peter Entel,Dietrich E Wolf
Publisher : World Scientific
Page : 356 pages
File Size : 44,6 Mb
Release : 2000-05-11
Category : Science
ISBN : 9789814493444
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. Contents:Atoms and Molecules in Complex EnvironmentsNonmagnetic and Magnetic Clusters on SurfacesStructure and Dynamics of Thin Films on SurfacesKinetics and Dynamics of Heterogeneous Magnetic Structures Readership: Physicists and chemists in atomic & molecular physics, physics & chemistry of dye molecules, cluster physics, magnetic heterostructures, physics of surface growth and domain patterns. Keywords:Structure;Dynamics;Heterogeneous;Atoms;Molecules;Clusters;Multilayers;Magnetic
Author : G. Vergoten,T. Theophanides
Publisher : Springer Science & Business Media
Page : 327 pages
File Size : 47,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401154840
Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.