Electronic Structure of Quantum Confined Atoms and Molecules PDF Download
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Author: K.D. Sen
Publisher: Springer
ISBN: 3319099825
Category : Science
Languages : en
Pages : 260
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Book Description
The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Author: K.D. Sen
Publisher: Springer
ISBN: 3319099825
Category : Science
Languages : en
Pages : 260
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Book Description
The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Author:
Publisher: Academic Press
ISBN: 0128161752
Category : Science
Languages : en
Pages : 362
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Book Description
State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers
Author: Jiang Wu
Publisher: Springer Science & Business Media
ISBN: 1461481309
Category : Technology & Engineering
Languages : en
Pages : 383
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Book Description
A quantum dot molecule (QDM) is composed of two or more closely spaced quantum dots or “artificial atoms.” In recent years, QDMs have received much attention as an emerging new artificial quantum system. The interesting and unique coupling and energy transfer processes between the “artificial atoms” could substantially extend the range of possible applications of quantum nanostructures. This book reviews recent advances in the exciting and rapidly growing field of QDMs via contributions from some of the most prominent researchers in this scientific community. The book explores many interesting topics such as the epitaxial growth of QDMs, spectroscopic characterization, and QDM transistors, and bridges between the fundamental physics of novel materials and device applications for future information technology. Both theoretical and experimental approaches are considered. Quantum Dot Molecules can be recommended for electrical engineering and materials science department courses on the science and design of advanced and future electronic and optoelectronic devices.
Author:
Publisher: Academic Press
ISBN: 0128028688
Category : Science
Languages : en
Pages : 399
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Book Description
This volume presents a series of articles concerning current important topics in quantum chemistry. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers
Author: Heribert Reis
Publisher: Frontiers Media SA
ISBN: 2889764109
Category : Science
Languages : en
Pages : 130
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Book Description
Author: Wolfgang Schattke
Publisher: John Wiley & Sons
ISBN: 3527675329
Category : Science
Languages : en
Pages : 308
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Book Description
Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Author: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
ISBN: 1119683238
Category : Science
Languages : en
Pages : 451
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Book Description
An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
Author: Lucjan Piela
Publisher: Elsevier
ISBN: 0080466761
Category : Science
Languages : en
Pages : 1122
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Book Description
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Author: Douglas Henderson
Publisher:
ISBN:
Category : Atomic structure
Languages : en
Pages : 640
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Book Description
Author: David A. Dixon
Publisher: Elsevier
ISBN: 0323850707
Category : Science
Languages : en
Pages : 286
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Book Description
Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education, and more - Presents the latest in chemical education and applications in both academic and industrial settings
