Multiscale Modelling of Organic and Hybrid Photovoltaics

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Publisher : Springer
ISBN 13 : 3662438747
Total Pages : 407 pages
Book Rating : 4.6/5 (624 download)

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Book Synopsis Multiscale Modelling of Organic and Hybrid Photovoltaics by : David Beljonne

Download or read book Multiscale Modelling of Organic and Hybrid Photovoltaics written by David Beljonne and published by Springer. This book was released on 2014-08-12 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Multiscale Modelling Methods for Applications in Materials Science

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Publisher : Forschungszentrum Jülich
ISBN 13 : 389336899X
Total Pages : 335 pages
Book Rating : 4.8/5 (933 download)

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Book Synopsis Multiscale Modelling Methods for Applications in Materials Science by : Ivan Kondov

Download or read book Multiscale Modelling Methods for Applications in Materials Science written by Ivan Kondov and published by Forschungszentrum Jülich. This book was released on 2013 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Practical Aspects of Computational Chemistry

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Publisher : Springer Science & Business Media
ISBN 13 : 9048126878
Total Pages : 468 pages
Book Rating : 4.0/5 (481 download)

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Book Synopsis Practical Aspects of Computational Chemistry by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2009-10-03 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

New Frontiers in Multiscale Modelling of Advanced Materials

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Publisher : Frontiers Media SA
ISBN 13 : 2889197557
Total Pages : 93 pages
Book Rating : 4.8/5 (891 download)

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Book Synopsis New Frontiers in Multiscale Modelling of Advanced Materials by : Simone Taioli

Download or read book New Frontiers in Multiscale Modelling of Advanced Materials written by Simone Taioli and published by Frontiers Media SA. This book was released on 2016-01-22 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

Electrocatalysis

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Publisher : John Wiley & Sons
ISBN 13 : 3527680454
Total Pages : 315 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Electrocatalysis by : Richard C. Alkire

Download or read book Electrocatalysis written by Richard C. Alkire and published by John Wiley & Sons. This book was released on 2013-12-16 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysts speed up a chemical reaction or allow for reactions to take place that would not otherwise occur. The chemical nature of a catalyst and its structure are crucial for interactions with reaction intermediates. An electrocatalyst is used in an electrochemical reaction, for example in a fuel cell to produce electricity. In this case, reaction rates are also dependent on the electrode potential and the structure of the electrical double-layer. This work provides a valuable overview of this rapidly developing field by focusing on the aspects that drive the research of today and tomorrow. Key topics are discussed by leading experts, making this book a must-have for many scientists of the field with backgrounds in different disciplines, including chemistry, physics, biochemistry, engineering as well as surface and materials science. This book is volume XIV in the series "Advances in Electrochemical Sciences and Engineering".

Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials

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Publisher : Springer Science & Business Media
ISBN 13 : 9401005206
Total Pages : 556 pages
Book Rating : 4.4/5 (1 download)

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Book Synopsis Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials by : Hans D. Hochheimer

Download or read book Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials written by Hans D. Hochheimer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent interactions with industrial companies it became quite obvious, that the search for new materials with strong anisotropic properties are of paramount importance for the development of new advanced electronic and magnetic devices. The questions concerning the tailoring of materials with large anisotropic electrical and thermal conductivity were asked over and over again. It became also quite clear that the chance to answer these questions and to find new materials which have these desired properties would demand close collaborations between scientists from different fields. Modem techniques ofcontrolled materials synthesis and advances in measurement and modeling have made clear that multiscale complexity is intrinsic to complex electronic materials, both organic and inorganic. A unified approach to classes of these materials is urgently needed, requiring interdisciplinary input from chemistry, materials science, and solid state physics. Only in this way can they be controlled and exploited for increasingly stringent demands oftechnology. The spatial and temporal complexity is driven by strong, often competing couplings between spin, charge and lattice degrees offreedom, which determine structure-function relationships. The nature of these couplings is a sensitive function of electron-electron, electron-lattice, and spin-lattice interactions; noise and disorder, external fields (magnetic, optical, pressure, etc. ), and dimensionality. In particular, these physical influences control broken-symmetry ground states (charge and spin ordered, ferroelectric, superconducting), metal-insulator transitions, and excitations with respect to broken-symmetries created by chemical- or photo-doping, especially in the form of polaronic or excitonic self-trapping.

Conjugated Polymers

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Publisher : CRC Press
ISBN 13 : 1351659812
Total Pages : 660 pages
Book Rating : 4.3/5 (516 download)

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Book Synopsis Conjugated Polymers by : John R. Reynolds

Download or read book Conjugated Polymers written by John R. Reynolds and published by CRC Press. This book was released on 2019-03-27 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Fourth Edition of the Handbook of Conducting Polymers, Two-Volume Set continues to be the definitive resource on the topic of conducting polymers. Completely updated with an extensive list of authors that draws on past and new contributors, the book takes into account the significant developments both in fundamental understanding and applications since publication of the previous edition. One of two volumes comprising the comprehensive Handbook, Conjugated Polymers: Perspective, Theory, and New Materials features new chapters on the fundamental theory and new materials involved in conducting polymers. It discusses the history of physics and chemistry of these materials and the theory behind them. Finally, it details polymer and materials chemistry including such topics as conjugated block copolymers, metal-containing conjugated polymers, and continuous flow processing. Aimed at researchers, advanced students, and industry professionals working in materials science and engineering, this book covers fundamentals, recent progress, and new materials involved in conducting polymers and includes a wide-ranging listing of comprehensive chapters authored by an international team of experts.

Electronic Processes in Organic Semiconductors

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Publisher : John Wiley & Sons
ISBN 13 : 3527332928
Total Pages : 436 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Electronic Processes in Organic Semiconductors by : Anna Köhler

Download or read book Electronic Processes in Organic Semiconductors written by Anna Köhler and published by John Wiley & Sons. This book was released on 2015-06-08 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first advanced textbook to provide a useful introduction in a brief, coherent and comprehensive way, with a focus on the fundamentals. After having read this book, students will be prepared to understand any of the many multi-authored books available in this field that discuss a particular aspect in more detail, and should also benefit from any of the textbooks in photochemistry or spectroscopy that concentrate on a particular mechanism. Based on a successful and well-proven lecture course given by one of the authors for many years, the book is clearly structured into four sections: electronic structure of organic semiconductors, charged and excited states in organic semiconductors, electronic and optical properties of organic semiconductors, and fundamentals of organic semiconductor devices.

Handbook of Materials Modeling

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Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Dissertation Abstracts International

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Publisher :
ISBN 13 :
Total Pages : 886 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Dissertation Abstracts International by :

Download or read book Dissertation Abstracts International written by and published by . This book was released on 2006 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Atomic-Scale Modelling of Electrochemical Systems

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Publisher : John Wiley & Sons
ISBN 13 : 1119605636
Total Pages : 372 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander

Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

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Publisher : BoD – Books on Demand
ISBN 13 : 1838802010
Total Pages : 180 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Atomistic Simulation of Anistropic Crystal Structures at Nanoscale by : Jia Fu

Download or read book Atomistic Simulation of Anistropic Crystal Structures at Nanoscale written by Jia Fu and published by BoD – Books on Demand. This book was released on 2019-05-10 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.

Modeling Materials

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Publisher : Cambridge University Press
ISBN 13 : 1139500651
Total Pages : 789 pages
Book Rating : 4.1/5 (395 download)

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Book Synopsis Modeling Materials by : Ellad B. Tadmor

Download or read book Modeling Materials written by Ellad B. Tadmor and published by Cambridge University Press. This book was released on 2011-11-24 with total page 789 pages. Available in PDF, EPUB and Kindle. Book excerpt: Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

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

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

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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.

Scientific and Technical Aerospace Reports

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Publisher :
ISBN 13 :
Total Pages : 1572 pages
Book Rating : 4.:/5 (31 download)

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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 1992 with total page 1572 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Structure-Property Relationships of Oxide Surfaces and Interfaces II: Volume 751

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Publisher :
ISBN 13 :
Total Pages : 248 pages
Book Rating : 4.:/5 (318 download)

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Book Synopsis Structure-Property Relationships of Oxide Surfaces and Interfaces II: Volume 751 by : Materials Research Society. Meeting

Download or read book Structure-Property Relationships of Oxide Surfaces and Interfaces II: Volume 751 written by Materials Research Society. Meeting and published by . This book was released on 2003-05-21 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Because surfaces and interfaces found in oxide systems are strikingly complex, they can only be fully understood when examined at an atomic level. Yet for the materials scientist, such understanding is of paramount importance since future technological advances require it. This book, the second in a new series from the Materials Research Society, addresses structure-property relationships in these systems. Compared to the first proceedings, here we see a shift towards less well-defined materials that often more closely resemble reality, and an increasing effort to study these phenomena using in situ techniques. Of particular interest are discussions on the dynamical evolution of surface structure and relationships between the structure of surfaces, their stoichiometry and the distribution of bulk dislocations, which in turn can control the growth and retraction of islands and pits. Modeling and characterization of thin intergranular films, with a focus on how these films influence the properties of so many ceramic materials, are also addressed.

Structure-property Relationships of Oxide Surfaces and Interfaces

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Publisher :
ISBN 13 :
Total Pages : 248 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Structure-property Relationships of Oxide Surfaces and Interfaces by :

Download or read book Structure-property Relationships of Oxide Surfaces and Interfaces written by and published by . This book was released on 2003 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: