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Quantum Dynamics

Author: Eric R. Bittner
Publisher: CRC Press
ISBN: 1439882142
Size: 53.38 MB
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Even though time-dependent spectroscopic techniques continue to push the frontier of chemical physics, they receive scant mention in introductory courses and are poorly covered in standard texts. Quantum Dynamics: Applications in Biological and Materials Systems bridges the gap between what is traditionally taught in a one-semester quantum chemistr

Molecular Quantum Dynamics

Author: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Size: 26.97 MB
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This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Energy Transfer Dynamics In Biomaterial Systems

Author: Irene Burghardt
Publisher: Springer Science & Business Media
ISBN: 3642023061
Size: 59.93 MB
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The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today’s grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature’s 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.

Quantum Dynamics Of Complex Molecular Systems

Author: David A. Micha
Publisher: Springer Science & Business Media
ISBN: 3540344608
Size: 77.69 MB
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Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods

Materiomics Multiscale Mechanics Of Biological Materials And Structures

Author: Markus J. Buehler
Publisher: Springer Science & Business Media
ISBN: 3709115744
Size: 75.62 MB
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Multiscale mechanics of hierarchical materials plays a crucial role in understanding and engineering biological and bioinspired materials and systems. The mechanical science of hierarchical tissues and cells in biological systems has recently emerged as an exciting area of research and provides enormous opportunities for innovative basic research and technological advancement. Such advances could enable us to provide engineered materials and structure with properties that resemble those of biological systems, in particular the ability to self-assemble, to self-repair, to adapt and evolve, and to provide multiple functions that can be controlled through external cues. This book presents material from leading researchers in the field of mechanical sciences of biological materials and structure, with the aim to introduce methods and applications to a wider range of engineers.

Many Particle Quantum Dynamics In Atomic And Molecular Fragmentation

Author: Joachim Ullrich
Publisher: Springer Science & Business Media
ISBN: 3662084929
Size: 78.83 MB
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This is the first comprehensive treatment of the interactions of atoms and molecules with charged particles, photons and laser fields. Addressing the subject from a unified viewpoint, the volume reflects our present understanding of many-particle dynamics in rearrangement and fragmentation reactions.

Multiscaling In Molecular And Continuum Mechanics Interaction Of Time And Size From Macro To Nano

Author: G.C. Sih
Publisher: Springer Science & Business Media
ISBN: 9781402050626
Size: 10.12 MB
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For the first time, a book is being edited to address how results from one scale can be shifted or related to another scale, say from macro to micro or vice versa. The new approach retains the use of the equilibrium mechanics within a scale level such that cross scale results can be connected by scale invariant criteria. Engineers in different disciplines should be able to understand and use the results.

Materials Design Inspired By Nature

Author: Peter Fratzl
Publisher: Royal Society of Chemistry
ISBN: 1782626174
Size: 52.14 MB
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The inner architecture of a material can have an astonishing effect on its overall properties and is vital to understand when designing new materials. Nature is a master at designing hierarchical structures and so researchers are looking at biological examples for inspiration, specifically to understand how nature arranges the inner architectures for a particular function in order to apply these design principles into man-made materials. Materials Design Inspired by Nature is the first book to address the relationship between the inner architecture of natural materials and their physical properties for materials design. The book explores examples from plants, the marine world, arthropods and bacteria, where the inner architecture is exploited to obtain specific mechanical, optical or magnetic properties along with how these design principles are used in man-made products. Details of the experimental methods used to investigate hierarchical structures are also given. Written by leading experts in bio-inspired materials research, this is essential reading for anyone developing new materials.

Report Of The Committee On Proposal Evaluation For Allocation Of Supercomputing Time For The Study Of Molecular Dynamics

Author: Board on Life Sciences
Publisher: National Academies Press
ISBN: 0309220203
Size: 33.79 MB
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The Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics evaluated submissions received in response to a Request for Proposals (RFP) for Biomolecular Simulation Time on Anton, a supercomputer specially designed and built by D.E. Shaw Research (DESRES) that allows for dramatically increased molecular dynamics simulations compared to other currently available resources. Over the past year (October 1, 2010 -- September 30, 2011), DESRES has made available to the non-commercial research community 3,000,000 node-hours on an Anton system housed at the Pittsburgh Supercomputing Center (PSC), based on the advice of a previous National Research Council committee convened in the fall of 2010. The goal of the second RFP for Biomolecular Simulation Time on Anton has been to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. These special capabilities allow multi-microsecond to millisecond simulation timescales, which previously had been unobtainable. The program seeks to continue to support research that addresses important and high impact questions demonstrating a clear need for Anton's special capabilities. The Anton RFP described the three criteria against which the committee was asked to evaluate proposals: Scientific Merit, Justification for Requested Time Allocation, and Investigator Qualifications and Past Accomplishments.

Quantum Chemistry And Spectroscopy

Author: Thomas Engel
Publisher: Pearson College Div
Size: 14.26 MB
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This full-color, modern physical chemistry reference offers compelling applications and arresting illustrations that capture readers'attention and demonstrate the dynamic nature of the subject. The authors focus on core topics of physical chemistry, presented within a modern framework of applications. Modern applications are drawn from biology, environmental science, and material science. Spectroscopy applications are introduced early in concert with theory; for example, IR and rotational spectroscopy are discussed immediately after the harmonic oscillator and the rigid rotar. Modern research is featured throughout, along with new developments in the field such as scanning tunneling microscopy, bandgap engineering, quantum wells, teleportation, and quantum computing. From Classical to Quantum Mechanics; The Schrödinger Equation; The Quantum Mechanical Postulates; Using Quantum Mechanics on Simple Systems; The Particle in the Box and the Real World; Commuting and Noncommuting Operators and the Surprising Consequences; A Quantum Mechanical Model for the Vibration and Rotation of Mole; The Vibrational and Rotational Spectroscopy of Diatomic Molecules; The Hydrogen Atom; Many-Electron Atoms; Quantum States for Many-electron Atoms and Atomic Spectroscopy; The Chemical Bond in Diatomic Molecules; Molecular Structure and Energy Levels for Polyatomic Molecules; Electronic Spectroscopy; Computational Chemistry; Molecular Symmetry; Nuclear Magnetic Resonance Spectroscopy. A useful reference for chemistry professionals.