Quantum Dynamics Of Complex Molecular Systems

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Quantum Dynamics Of Complex Molecular Systems

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Author : David A. Micha
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-11-22

Quantum Dynamics Of Complex Molecular Systems written by David A. Micha 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 2006-11-22 with Science categories.

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

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.

Quantum Chemistry And Dynamics Of Excited States

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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-01

Quantum Chemistry And Dynamics Of Excited States written by Leticia González 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 2021-02-01 with Science categories.

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Molecular Quantum Dynamics

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Author : Fabien Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-04-09

Molecular Quantum Dynamics written by Fabien Gatti 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 2014-04-09 with Science categories.

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.

Charge And Energy Transfer Dynamics In Molecular Systems

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Author : Volkhard May
language : en
Publisher: John Wiley & Sons
Release Date : 2011-04-27

Charge And Energy Transfer Dynamics In Molecular Systems written by Volkhard May 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 2011-04-27 with Science categories.

This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.

New Trends In Quantum Electrodynamics

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Author : Roberto Passante
language : en
Publisher: MDPI
Release Date : 2020-04-01

New Trends In Quantum Electrodynamics written by Roberto Passante and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-01 with Science categories.

This book collects research and review articles covering some recent trends in nonrelativistic quantum electrodynamics, specifically the interaction of atoms or molecules within the quantum electromagnetic radiation field and the related physical effects. Specific topics covered are: two- and three-body dispersion interactions between atoms and molecules, both in the nonretarded van der Waals and the retarded Casimir–Polder regime; vacuum field fluctuations of the electromagnetic field and their effect in atomic systems; dispersion interactions between uniformly accelerating atoms and relation with the Fulling–Davies–Unruh effect; dynamics of atomic systems under strong electromagnetic fields; symmetries in quantum electrodynamics; and open quantum systems.

Electronic And Nuclear Dynamics In Molecular Systems

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Author : Yuichi Fujimura
language : en
Publisher: World Scientific
Release Date : 2011-06-20

Electronic And Nuclear Dynamics In Molecular Systems written by Yuichi Fujimura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-06-20 with Science categories.

In recent years, there has been rapid growth in the research field of real-time observation of nuclear and electronic dynamics in molecules. Its time range extends from femtoseconds to attoseconds. This has been made possible by the development of both laser technology and time-dependent theoretical treatments. Indeed, this research field is arguably the most active one in molecular science, second only to femtosecond chemistry. The outcome of the research is expected to make an important contribution to physics, materials science and biology as well as chemistry.In this monograph, the fundamental theories and methods, as well as experimental methods and results, of real-time observation of both nuclear and electronic motions in molecular systems are described. It is suitable for researchers who want to make an active contribution to the new research field and for graduate students who are interested in ultra-fast nuclear and electron dynamics in molecular systems.

Advances In Quantum Chemistry Lowdin Volume

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Author :
language : en
Publisher: Academic Press
Release Date : 2017-02-12

Advances In Quantum Chemistry Lowdin Volume written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-12 with Science categories.

Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. - Celebrates Per-Olov Lowdin, who would have been 100 in 2016 - Contains papers by many who use his ideas in theoretical chemistry and physics today

Physical Biology

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Author : Ahmed H. Zewail
language : en
Publisher: World Scientific
Release Date : 2008

Physical Biology written by Ahmed H. Zewail and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.

Addresses significant problems in physical biology and adjacent disciplines. This volume provides a perspective on the methods and concepts at the heart of chemical and biological behavior, covering the topics of visualization; theory and computation for complexity; and macromolecular function, protein folding, and protein misfolding

Recent Developments In The Philosophy Of Science Epsa13 Helsinki

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Author : Uskali Mäki
language : en
Publisher: Springer
Release Date : 2015-09-09

Recent Developments In The Philosophy Of Science Epsa13 Helsinki written by Uskali Mäki and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-09 with Science categories.

This volume showcases the best of recent research in the philosophy of science. A compilation of papers presented at the EPSA 13, it explores a broad distribution of topics such as causation, truthlikeness, scientific representation, gender-specific medicine, laws of nature, science funding and the wisdom of crowds. Papers are organised into headings which form the structure of the book. Readers will find that it covers several major fields within the philosophy of science, from general philosophy of science to the more specific philosophy of physics, philosophy of chemistry, philosophy of the life sciences, philosophy of psychology, and philosophy of the social sciences and humanities, amongst others. This volume provides an excellent overview of the state of the art in the philosophy of science, as practiced in different European countries and beyond. ​It will appeal to researchers with an interest in the philosophical underpinnings of their own discipline, and to philosophers who wish to explore the latest work on the themes explored.