Ab Initio Molecular Dynamics Of Electron Transfer Reactions In Sodium Dioxides

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Ab Initio Molecular Dynamics

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Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Oxide Surfaces

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Author :
Publisher : Elsevier
ISBN 13 : 0080538312
Total Pages : 677 pages
Book Rating : 4.0/5 (85 download)

Book Synopsis Oxide Surfaces by :

Download or read book Oxide Surfaces written by and published by Elsevier. This book was released on 2001-05-21 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.

Handbook of Ionic Liquids

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Author : Sanchayita Rajkhowa
Publisher : John Wiley & Sons
ISBN 13 : 3527839518
Total Pages : 533 pages
Book Rating : 4.5/5 (278 download)

Book Synopsis Handbook of Ionic Liquids by : Sanchayita Rajkhowa

Download or read book Handbook of Ionic Liquids written by Sanchayita Rajkhowa and published by John Wiley & Sons. This book was released on 2023-12-27 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook of Ionic Liquids A one-stop reference for researchers interested in ionic liquids and their applications Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability, constitutes an overview of the latest advances in ionic liquid chemistry. It offers a comprehensive summary of the development history of ionic liquids, their design, and the diverse array of applications—including green and sustainable synthesis, catalysis, drug development and medicine, biotechnology, materials science, and electrochemistry. The authors explain a variety of processes used to develop novel materials with ionic liquids and describe likely future developments using practical examples taken from contemporary research and development in the field. The book includes discussions of biomass conversion, CO2 capture, and more. You’ll also discover: A thorough introduction to the theory of ionic liquids, as well as their different types and recycling methods Comprehensive explorations of the physico-chemical properties of ionic liquids Practical discussions of ionic liquid synthesis and analysis, including green synthesis and heterocyclic chemistry applications Summary of the use of ionic liquids in materials science, including polymers, energy conversion, and storage devices Perfect for organic, catalytic, physical, analytical, and environmental chemists, Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability will also benefit electrochemists, materials scientists, and biotechnologists with an interest in ionic liquids and their application.

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics

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Author : Bruce J Berne
Publisher : World Scientific
ISBN 13 : 9814496057
Total Pages : 881 pages
Book Rating : 4.8/5 (144 download)

Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne

Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.

Chemical Modelling

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Author : Alan Hinchliffe
Publisher : Royal Society of Chemistry
ISBN 13 : 184755332X
Total Pages : 464 pages
Book Rating : 4.8/5 (475 download)

Book Synopsis Chemical Modelling by : Alan Hinchliffe

Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.

Masters Theses in the Pure and Applied Sciences

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Author : Wade H. Shafer
Publisher : Springer Science & Business Media
ISBN 13 : 1468451979
Total Pages : 407 pages
Book Rating : 4.4/5 (684 download)

Book Synopsis Masters Theses in the Pure and Applied Sciences by : Wade H. Shafer

Download or read book Masters Theses in the Pure and Applied Sciences written by Wade H. Shafer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: Masters Theses in the Pure and Applied Sciences was first conceived, published, and disseminated by the Center for Information and Numerical Data Analysis and Synthesis (CINDAS) * at Purdue University in 1 957, starting its coverage of theses with the academic year 1955. Beginning with Volume 13, the printing and dissemination phases of the activity were transferred to University Microfilms/Xerox of Ann Arbor, Michigan, with the thought that such an arrangement would be more beneficial to the academic and general scientific and technical community. After five years of this joint undertaking we had concluded that it was in the interest of all con cerned if the printing and distribution of the volumes were handled by an interna tional publishing house to assure improved service and broader dissemination. Hence, starting with Volume 18, Masters Theses in the Pure and Applied Sciences has been disseminated on a worldwide basis by Plenum Publishing Cor poration of New York, and in the same year the coverage was broadened to include Canadian universities. All back issues can also be ordered from Plenum. We have reported in Volume 29 (thesis year 1984) a total of 12,637 theses titles from 23 Canadian and 202 United States universities. We are sure that this broader base for these titles reported will greatly enhance the value of this important annual reference work. While Volume 29 reports theses submitted in 1984, on occasion, certain univer sities do report theses submitted in previous years but not reported at the time.

Energy Research Abstracts

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Author :
Publisher :
ISBN 13 :
Total Pages : 834 pages
Book Rating : 4.3/5 (129 download)

Book Synopsis Energy Research Abstracts by :

Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 834 pages. Available in PDF, EPUB and Kindle. Book excerpt:

American Doctoral Dissertations

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Author :
Publisher :
ISBN 13 :
Total Pages : 806 pages
Book Rating : 4.3/5 (91 download)

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Download or read book American Doctoral Dissertations written by and published by . This book was released on 1997 with total page 806 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Interfacial Electrochemistry

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Author : Wolfgang Schmickler
Publisher : Springer Science & Business Media
ISBN 13 : 3642049370
Total Pages : 273 pages
Book Rating : 4.6/5 (42 download)

Book Synopsis Interfacial Electrochemistry by : Wolfgang Schmickler

Download or read book Interfacial Electrochemistry written by Wolfgang Schmickler and published by Springer Science & Business Media. This book was released on 2010-08-26 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemistry is an old branch of physical chemistry. Due to the development of surface sensitive techniques, and a technological interest in fuel cells and batteries, it has recently undergone a rapid development. This textbook treats the field from a modern, atomistic point of view while integrating the older, macroscopic concepts. The increasing role of theory is reflected in the presentation of the basic ideas in a way that should appeal to experimentalists and theorists alike. Special care is taken to make the subject comprehensible to scientists from neighboring disciplines, especially from surface science. The book is suitable for an advanced course at the master or Ph.D. level, but should also be useful for practicing electrochemists, as well as to any scientist who wants to understand modern electrochemistry.

Chemical Kinetics and Reaction Dynamics

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Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
ISBN 13 : 1402045476
Total Pages : 256 pages
Book Rating : 4.4/5 (2 download)

Book Synopsis Chemical Kinetics and Reaction Dynamics by : Santosh K. Upadhyay

Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Journal

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Author : American Chemical Society
Publisher :
ISBN 13 :
Total Pages : 990 pages
Book Rating : 4.:/5 (334 download)

Book Synopsis Journal by : American Chemical Society

Download or read book Journal written by American Chemical Society and published by . This book was released on 2003 with total page 990 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Scientific and Technical Aerospace Reports

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Author :
Publisher :
ISBN 13 :
Total Pages : 1460 pages
Book Rating : 4.:/5 (31 download)

Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1991 with total page 1460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.

Publications of the National Institute of Standards and Technology ... Catalog

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Author : National Institute of Standards and Technology (U.S.)
Publisher :
ISBN 13 :
Total Pages : 1162 pages
Book Rating : 4.3/5 (243 download)

Book Synopsis Publications of the National Institute of Standards and Technology ... Catalog by : National Institute of Standards and Technology (U.S.)

Download or read book Publications of the National Institute of Standards and Technology ... Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1994 with total page 1162 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Annual Review

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Author : 岡崎国立共同研究機構分子科学研究所
Publisher :
ISBN 13 :
Total Pages : 216 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Annual Review by : 岡崎国立共同研究機構分子科学研究所

Download or read book Annual Review written by 岡崎国立共同研究機構分子科学研究所 and published by . This book was released on 1993 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt:

TiO2 Photocatalysis

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Author : Akira Fujishima
Publisher :
ISBN 13 : 9784939051036
Total Pages : 176 pages
Book Rating : 4.0/5 (51 download)

Book Synopsis TiO2 Photocatalysis by : Akira Fujishima

Download or read book TiO2 Photocatalysis written by Akira Fujishima and published by . This book was released on 1999 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions

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Author : Kazuo Takatsuka
Publisher : World Scientific
ISBN 13 : 9814619663
Total Pages : 446 pages
Book Rating : 4.8/5 (146 download)

Book Synopsis Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions by : Kazuo Takatsuka

Download or read book Chemical Theory Beyond The Born-oppenheimer Paradigm: Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei.The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet.Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on.

Material and Composition Screening Approaches in Electrocatalysis and Battery Research

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Author : Kai S. Exner
Publisher : Frontiers Media SA
ISBN 13 : 2889669831
Total Pages : 133 pages
Book Rating : 4.8/5 (896 download)

Book Synopsis Material and Composition Screening Approaches in Electrocatalysis and Battery Research by : Kai S. Exner

Download or read book Material and Composition Screening Approaches in Electrocatalysis and Battery Research written by Kai S. Exner and published by Frontiers Media SA. This book was released on 2021-07-08 with total page 133 pages. Available in PDF, EPUB and Kindle. Book excerpt: