Download or read book Large Scale Molecular Systems written by Werner Gans and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Large Scale Molecular Systems written by Werner Gans and published by . This book was released on 1991-09-01 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
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 solidsAlthough 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.
Download or read book Solitons in Molecular Systems written by Davydov and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: Approach your problems from the It isn't that they can't see the end and begin with the answers. solution. It is that they can't Then one day, perhaps you will see the problem. find the final question. G.K. Chesterton. The Scandal of 'The Hermit Clad in Crane Father Brown 'The Point of a Pin'. Feathers' in R. van Gulik's The Chinese Maze Murders. Growing specialization and diversification have brought a host of mono graphs and textbooks on increasingly topics. However, the "tree" of knowledge of mathematics and related fields does not grow only by putting forth new branches. It also happens, quite often in fact, that branches which were thought to be completely disparate are suddenly seen to be related. Further, the kind and level of sophistication of mathematics applied in various sciences has changed drastically in recent years: measure theory is used (non-trivially) in regional and theoretical economics; algebraic geometry interacts with physics; the Minkowsky lemma, coding theory and the structure of water meet one another in packing and covering theory; quantum fields, crystal defects and mathematical pro gramming profit from homotopy theory; Lie algebras are relevant to filtering; and prediction and electric engineering can use Stein spaces. And in addition to this there are such new emerging subdisciplines as "complete integrable systems", "chaos, synergetics and large-scale order", which are almost impossible to fit into the existing classifica tion schemes. The draw upon widely different sections of mathematics.
Download or read book Hierarchical Methods for Dynamics in Complex Molecular Systems written by Johannes Grotendorst and published by Forschungszentrum Jülich. This book was released on 2012 with total page 557 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics on a Grand Scale written by Matthew James Mawson Breeze and published by . This book was released on 2008 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Large Scale Optimization with Applications written by Lorenz T. Biegler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by specialists in optimization and practitioners in the fields of aerospace engineering, chemical engineering, and fluid and solid mechanics, the major themes include an assessment of the state of the art in optimization algorithms as well as challenging applications in design and control, in the areas of process engineering and systems with partial differential equation models.
Download or read book Large Scale Molecular Simulation written by and published by . This book was released on 1995 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Advances of the Fragment Molecular Orbital Method written by Yuji Mochizuki and published by Springer Nature. This book was released on 2021-01-04 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.
Download or read book Clay water Interface and Its Rheological Implications written by Necip Güven and published by . This book was released on 1992 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Solitons in Molecular Systems written by Davydov and published by Springer. This book was released on 2013-01-22 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Approach your problems from the It isn't that they can't see the end and begin with the answers. solution. It is that they can't Then one day, perhaps you will see the problem. find the final question. G.K. Chesterton. The Scandal of 'The Hermit Clad in Crane Father Brown 'The Point of a Pin'. Feathers' in R. van Gulik's The Chinese Maze Murders. Growing specialization and diversification have brought a host of mono graphs and textbooks on increasingly topics. However, the "tree" of knowledge of mathematics and related fields does not grow only by putting forth new branches. It also happens, quite often in fact, that branches which were thought to be completely disparate are suddenly seen to be related. Further, the kind and level of sophistication of mathematics applied in various sciences has changed drastically in recent years: measure theory is used (non-trivially) in regional and theoretical economics; algebraic geometry interacts with physics; the Minkowsky lemma, coding theory and the structure of water meet one another in packing and covering theory; quantum fields, crystal defects and mathematical pro gramming profit from homotopy theory; Lie algebras are relevant to filtering; and prediction and electric engineering can use Stein spaces. And in addition to this there are such new emerging subdisciplines as "complete integrable systems", "chaos, synergetics and large-scale order", which are almost impossible to fit into the existing classifica tion schemes. The draw upon widely different sections of mathematics.
Download or read book Dynamical Processes In Condensed Molecular Systems Proceedings Of The Emil warburg Symposium written by A Blumen and published by World Scientific. This book was released on 1990-12-19 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: The research on condensed molecular solids is truly interdisciplinary, spanning the range from statistical and molecular physics to solid-state-physics, chemistry, up to materials science. This Symposium on dynamical processes in condensed molecular systems highlights the most recent developments in the field, focussing on low-dimensional and non-crystalline materials, such as Langmuir-Blodgett-films, polymers and glasses. The text includes both advanced experimental techniques (hole-burning, fluorescence, short-time pulses, nonlinear spectroscopy) and also modern theoretical approches (dynamical percolation, fractals, localization).
Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Download or read book Molecular Beam Epitaxy written by Mohamed Henini and published by Elsevier. This book was released on 2018-06-27 with total page 790 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Beam Epitaxy (MBE): From Research to Mass Production, Second Edition, provides a comprehensive overview of the latest MBE research and applications in epitaxial growth, along with a detailed discussion and 'how to' on processing molecular or atomic beams that occur on the surface of a heated crystalline substrate in a vacuum. The techniques addressed in the book can be deployed wherever precise thin-film devices with enhanced and unique properties for computing, optics or photonics are required. It includes new semiconductor materials, new device structures that are commercially available, and many that are at the advanced research stage. This second edition covers the advances made by MBE, both in research and in the mass production of electronic and optoelectronic devices. Enhancements include new chapters on MBE growth of 2D materials, Si-Ge materials, AIN and GaN materials, and hybrid ferromagnet and semiconductor structures. - Condenses the fundamental science of MBE into a modern reference, speeding up literature review - Discusses new materials, novel applications and new device structures, grounding current commercial applications with modern understanding in industry and research - Includes coverage of MBE as mass production epitaxial technology and how it enhances processing efficiency and throughput for the semiconductor industry and nanostructured semiconductor materials research community
Download or read book Fundamental Principles of Molecular Modeling written by Anton Amann and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.
Download or read book Molecular Robotics written by Satoshi Murata and published by Springer Nature. This book was released on 2022-08-17 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, researchers at the forefront of the field explain the minimum necessary background knowledge and introduce important topics in molecular robotics in an easy-to-understand manner.Molecular robotics is related to many fields, such as systems engineering, control engineering, computer science, biochemistry, biophysics, polymer chemistry, nucleic acid chemistry, molecular biology, and ethics. The whole picture of molecular robotics can be grasped only by looking at these fields from a bird's-eye view. This book has been planned in the belief that such a book is essential for students and those new to the field to understand the ongoing expansion of molecular robotics.The book consists of eight chapters: introduction, design theory of molecular robots, systemization technology, molecular nanotechnology, molecular actuators, molecular materials, medical applications, and social acceptance. In each chapter, the reader can get a general idea of the theory, underlying technology, medical applications, and social issues, and can also understand what is currently being done on the research front. In addition, there are many parts that introduce topics related to molecular robotics.
