Large Scale Molecular Systems
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Large Scale Molecular Systems
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Author : Werner Gans
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-08
Large Scale Molecular Systems written by Werner Gans and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-08 with Science categories.
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.
Hierarchical Methods For Dynamics In Complex Molecular Systems
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Author : Johannes Grotendorst
language : en
Publisher: Forschungszentrum Jülich
Release Date : 2012
Hierarchical Methods For Dynamics In Complex Molecular Systems written by Johannes Grotendorst and has been published by Forschungszentrum Jülich this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Proceedings Of The 17th Annual International Symposium On High Performance Computing Systems And Applications And The Oscar Symposium
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Author : National Research Council Canada
language : en
Publisher: NRC Research Press
Release Date : 2003
Proceedings Of The 17th Annual International Symposium On High Performance Computing Systems And Applications And The Oscar Symposium written by National Research Council Canada and has been published by NRC Research Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Computers categories.
The 17th annual International Symposium on High Performance Systems and Applications (HPCS 2003) and the first OSCAR Symposium were held in Sherbrooke, Quebec Canada, May 11-14, 2003. The proceedings cover various areas of High Performance Computing, from specific scientific applications to computer architecture. OSCAR is an Open Source clustering software suite for building, maintaining, and using high performance clusters.
Molecular Dynamics
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Author : Perla Balbuena
language : en
Publisher: Elsevier
Release Date : 1999-04-22
Molecular Dynamics written by Perla Balbuena and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-22 with Science categories.
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.
High Performance Computing
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Author : R.J. Allan
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
High Performance Computing written by R.J. Allan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application.
Computational Methods For Large Systems
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Author : Jeffrey R. Reimers
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Methods For Large Systems written by Jeffrey R. Reimers and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-24 with Science categories.
While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Molecular Spectroscopy
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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-23
Molecular Spectroscopy written by Yukihiro Ozaki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-23 with Technology & Engineering categories.
Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
Reviews In Computational Chemistry Volume 9
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 9 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.
An "Computational Chemistry" führt heute in den meisten Disziplinen chemischer Forschung kaum noch ein Weg vorbei. Die Bände 8 und 9 der erfolgreichen Reihe 'Reviews in Computational Chemistry' helfen Ihnen durch ihr gewohnt verständliches, mathematisch nicht überladenes Konzept, den Überblick über Methoden und Programmen zu behalten - gerade dann, wenn Sie sich nicht täglich mit Quantenchemie und Großrechnern beschäftigen! Schritt für Schritt werden Hintergründe und Theorie von Molecular Modeling, CAMD, Quantenchemie, Molekülmechanik und -dynamik sowie Struktur-Aktivitäts-Beziehungen (QSAR) erklärt, Anwendungsgebiete, Vor- und Nachteile diskutiert. Der Interessent findet aktuellste Literaturangaben. - Nicht nur für Bibliotheken geeignet!
Elementary Processes In Organic Photovoltaics
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Author : Karl Leo
language : en
Publisher: Springer
Release Date : 2016-12-20
Elementary Processes In Organic Photovoltaics written by Karl Leo and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-20 with Technology & Engineering categories.
This volume presents the results of a multi-year research programme funded by the Deutsche Forschungsgemeinschaft (German Research Council), which explains how organic solar cells work. In this new promising photovoltaic technology, carbon-based materials are deposited by low-cost methods onto flexible substrates, thus allowing devices which open completely new applications like transparent coatings for building, solar cells integrated into clothing or packages, and many more. The investigation of organic solar cells is an interdisciplinary topic, covering physics, chemistry and engineering. The different chapters address topics ranging from the synthesis of new organic materials, to the characterization of the elementary processes such as exciton transport and separation, and the principles of highly efficient device design. /div
Molecular Spectroscopy 2 Volume Set
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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-09-03
Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-03 with Technology & Engineering categories.
Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.