Functionality Of Molecular Systems

Author : Kenichi Honda
Publisher : Springer Science & Business Media
Page : 255 pages
File Size : 46,5 Mb
Release : 2012-12-06
Category : Technology & Engineering
ISBN : 9784431685500

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Functionality of Molecular Systems by Kenichi Honda Pdf

Molecular systems are assemblies of molecules designed to possess special qualities and desired functionality. Such systems are important because they provide materials with novel properties, and they will be particularly useful for minimizing electronic devices. In this two volume work, the first volume, subtitled 'From Molecules to Molecular Systems', covered the fundamentals of molecular design, while volume 2 deals with the potential applications of molecular systems. Information transduction and energy conversion are the basis of any practical device, and these considerations, along with the required interconnections and interfaces, are analyzed to produce the architectural design for a molecular system. The preparation of molecular systems is also considered, including that of self-organizing molecular assemblies, ultrathin films, and ultrafine particles.

Author : Johannes Grotendorst
Publisher : Forschungszentrum Jülich
Page : 557 pages
File Size : 43,6 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367689

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Hierarchical Methods for Dynamics in Complex Molecular Systems by Johannes Grotendorst Pdf

Author : Roman F Nalewajski
Publisher : Elsevier
Page : 463 pages
File Size : 45,6 Mb
Release : 2006-03-31
Category : Science
ISBN : 9780080459745

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Information Theory of Molecular Systems by Roman F Nalewajski Pdf

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity. ·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory

Author : Majed Chergui
Publisher : World Scientific
Page : 716 pages
File Size : 51,5 Mb
Release : 1996-04-30
Category : Electronic
ISBN : 9789814548267

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Femtochemistry by Majed Chergui Pdf

This book highlights the latest experimental and theoretical developments in the field of femtochemistry, with papers describing the physics and chemistry of ultrafast processes in small molecules, complex molecular systems, clusters, biological systems, solids, matrices, liquids and at surfaces and interfaces. The recent developments in frequency-domain studies of femtodynamics are also presented. In addition, the latest achievements in femtosecond control of chemical reactions are presented, together with the newest techniques in real-time probing of reactions such as ultrafast x-ray or electron diffraction. The papers are rich in references giving a clearcut state-of-the-art of the topics being discussed. The book should be a valuable tool to all persons in the field and to young scientists. Contributors include: A H Zewail, J Jortner, V S Letokhov, J Manz, R S Berry, C Wittig, K B Eisenthal, A W Castleman Jr., J T Hynes, W H Gadzuk, R Kosloff, S Mukamel, K R Wilson; G Fleming, D Wiersma, K Yoshihara, V Sundström, A Apkarian, N Scherer, A Myers, R Schinke, J R Huber, R B Gerber, G Gerber and P M Champion. Contents:Keynote and Overview PapersElementary ReactionsComplex Molecular SystemsClustersFemtodynamics from SpectroscopyControl; Biological SystemsSurfaces and InterfacesLiquidsSolids and MatricesTechniques and Methods Readership: Chemists, physicists, biophysicists and materials scientists. keywords:

Author : Saburo Nagakura
Publisher : Springer Science & Business Media
Page : 340 pages
File Size : 41,7 Mb
Release : 2013-03-14
Category : Science
ISBN : 9784431668688

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From Molecules to Molecular Systems by Saburo Nagakura Pdf

Molecular systems are assemblies of molecules designed to possess special qualities and desired functionality. Such systems are important because they provide materials with novel properties, and they will be particularly useful for minimizing electronic devices. Molecular systems often form organized molecular crystals, polymers, or thin films that are significantly more complex than current materials. To provide a sound basis for understanding these levels of complexity, this book provides an analysis of the fundamentals of electronic structures, dynamic processes in condensed phases, and the unique properties of organic molecular solids and the environmental effects on these properties. Also covered are the latest methods in physical chemistry that are particularly useful for deriving and controlling the functionality of molecular systems. A second volume subtitled From Molecular Systems to Molecular Devices is also being published.

Author : Werner Gans,Alexander Blumen,Anton Amann
Publisher : Springer Science & Business Media
Page : 588 pages
File Size : 44,8 Mb
Release : 2013-03-08
Category : Science
ISBN : 9781468459401

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Large-Scale Molecular Systems by Werner Gans,Alexander Blumen,Anton Amann Pdf

This NATO Advanced Study Institute centered on large-scale molecular systems: Quantum mechanics, although providing a general framework for the description of matter, is not easily applicable to many concrete systems of interest; classical statistical methods, on the other hand, allow only a partial picture of the behaviour of large systems. The aim of the ASI was to present both aspects of the subject matter and to foster interaction between the scientists working in these important areas of theoretical physics and theoretical chemistry. The quantum-mechanical part was mostly based on the operator-algebraic formulation of quantum mechanics and comprised quantum statistics of infinite systems with special em phasis on macroscopic observables, equilibrium conditions, irreversibility on the one hand, symmetry breaking for molecules in the radiation field and macroscopic quantum phenomena in the theory of superconductivity (BCS-theory) on the other hand. In addition, phase-space methods for many-body systems were also presented. Statistical physics was the main topic in the other lectures of the School; much emphasis was put on the statistical features of macros copic ("large") systems, the lectures dealt with mass and energy transport im polymers, in gels and in microemulsions, with aggregation and growth phenomena, with relaxation in complex, correlated systems, with conduction and optical properties of polymers, and with the means of describing disordered systems, above all fractals and related hierarchical models.

Author : Ramaswamy H. Sarma
Publisher : Elsevier
Page : 489 pages
File Size : 47,6 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483159188

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Stereodynamics of Molecular Systems by Ramaswamy H. Sarma Pdf

Stereodynamics of Molecular Systems covers the proceedings of a symposium held at the State University of New York at Albany, on 23-24 April 1979. The book focuses on the stereodynamics of molecules and ions and nucleic acid structure. The contributions tackle spectroscopy, crystallography, perturbations, and electron-transfer reactions. The selection first offers information on nuclear magnetic resonance spectroscopy chemical shifts, coupling constants, and molecular geometry, including chemical shifts, bond coupling constants, and constitutional features of nucleic acids. The book then takes a look at nuclear magnetic resonance spectroscopy stereodynamics of small molecules; nuclear magnetic resonance spectroscopy solution dynamics of polymer chains; and single crystal crystallography. The publication evaluates the steric effects on electron-transfer reactions of sulfonamides; effects of isotopic perturbation on NMR spectra; and conformational mobility of the backbone of cyclic tripeptides. The book also discusses accessible surface areas of nucleic acids and their relation to folding, conformational transition, and protein recognition. Topics include polarity of exposed atoms, surface of DNA double helices, transfer RNA, and calculation of “static“ accessible surface area. The selection is a dependable reference for readers interested in the stereodynamics of molecules and ions and nucleic acid structure.

Author : R F Barrow,Derek A Long,D J Millen
Publisher : Royal Society of Chemistry
Page : 594 pages
File Size : 51,6 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847556691

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Molecular Spectroscopy by R F Barrow,Derek A Long,D J Millen Pdf

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

Author : Nino Russo,Victor Ya Antonchenko,Eugene Kryachko
Publisher : Springer Science & Business Media
Page : 400 pages
File Size : 46,7 Mb
Release : 2009-05-21
Category : Science
ISBN : 9789048125906

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Self-Organization of Molecular Systems by Nino Russo,Victor Ya Antonchenko,Eugene Kryachko Pdf

Proceedings of the NATO Advanced Research Workshop on Molecular Self-Organization: From Molecules to Water, to Nanoparticles, to DNA and Proteins Kyiv, Ukraine 8-12 June 2008

Author : Jianzhong Wu
Publisher : Springer
Page : 324 pages
File Size : 46,5 Mb
Release : 2016-12-17
Category : Science
ISBN : 9789811025020

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Variational Methods in Molecular Modeling by Jianzhong Wu Pdf

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.

Author : Volkhard May,Oliver Kühn
Publisher : John Wiley & Sons
Page : 549 pages
File Size : 50,5 Mb
Release : 2023-08-28
Category : Science
ISBN : 9783527339785

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Charge and Energy Transfer Dynamics in Molecular Systems by Volkhard May,Oliver Kühn Pdf

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 : Nicolas Giuseppone,Andreas Walther
Publisher : John Wiley & Sons
Page : 448 pages
File Size : 46,8 Mb
Release : 2021-03-30
Category : Science
ISBN : 9783527821983

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Out-of-Equilibrium (Supra)molecular Systems and Materials by Nicolas Giuseppone,Andreas Walther Pdf

A must-have resource that covers everything from out-of-equilibrium chemical systems and materials to dissipative self-assemblies Out-of-Equilibrium Supramolecular Systems and Materials presents a comprehensive overview of the synthetic approaches that use supramolecular bonds in various out-of-thermodynamic equilibrium situations. With contributions from noted experts on the topic, the text contains information on the design of dissipative self-assemblies that maintain their structures when fueled by an external source of energy. The contributors also examine molecules and nanoscale objects and materials that can produce mechanical work based on molecular machines. Additionally, the book explores non-equilibrium supramolecular polymers that can be trapped in kinetically stable states, as well as out-of-equilibrium chemical systems and oscillators that are important to understand the emergence of complex behaviors and, in particular, the origin of life. This important book: Offers comprehensive coverage of fields from design of dissipative self-assemblies to non-equilibrium supramolecular polymers Presents information on a highly emerging and interdisciplinary topic Includes contributions from internationally renowned scientists Written for chemists, physical chemists, biochemists, material scientists, Out-of-Equilibrium Supramolecular Systems and Materials is an indispensable resource written by top scientists in the field.

Author : Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld
Publisher : Springer
Page : 523 pages
File Size : 50,7 Mb
Release : 2015-10-13
Category : Science
ISBN : 9783319216263

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Quantum Modeling of Complex Molecular Systems by Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Pdf

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 288 pages
File Size : 42,9 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048129850

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Advances in the Theory of Atomic and Molecular Systems by Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson Pdf

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 : J. Maruani
Publisher : Springer Science & Business Media
Page : 699 pages
File Size : 44,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400928510

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Molecules in Physics, Chemistry, and Biology by J. Maruani Pdf

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences