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Theoretical Aspects of Chemical Reactivity

2007-01 Science
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Release : 2007-01
Genre : Science
Kind : eBook
Book Rating : 196/5 ( reviews)

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Book Synopsis Theoretical Aspects of Chemical Reactivity by : Alejandro Toro-Labbé

Download or read book Theoretical Aspects of Chemical Reactivity written by Alejandro Toro-Labbé. This book was released on 2007-01. Available in PDF, EPUB and Kindle. Book excerpt: A broad overview of recent theoretical and computational developments in the field of chemical reactivity. The book contains contributions written by eminent specialists which deal with various aspects of the subject, going from theoretical developments to applications in interesting molecular systems and clusters.

Theoretical Aspects of Chemical Reactivity

2006-11-14 Technology & Engineering
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Release : 2006-11-14
Genre : Technology & Engineering
Kind : eBook
Book Rating : 788/5 ( reviews)

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Book Synopsis Theoretical Aspects of Chemical Reactivity by :

Download or read book Theoretical Aspects of Chemical Reactivity written by . This book was released on 2006-11-14. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity. * Written by specialists in the field of chemical reactivity* An authoritative overview of the research and progress * An essential reference material for students

Chemical Reactivity Theory

2009-02-23 Science
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Release : 2009-02-23
Genre : Science
Kind : eBook
Book Rating : 440/5 ( reviews)

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Book Synopsis Chemical Reactivity Theory by : Pratim Kumar Chattaraj

Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj. This book was released on 2009-02-23. Available in PDF, EPUB and Kindle. Book excerpt: In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe

Graph Theoretical Approaches to Chemical Reactivity

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 029/5 ( reviews)

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Book Synopsis Graph Theoretical Approaches to Chemical Reactivity by : Danail D. Bonchev

Download or read book Graph Theoretical Approaches to Chemical Reactivity written by Danail D. Bonchev. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

Chemical Reactivity in Confined Systems

2021-08-23 Science
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Release : 2021-08-23
Genre : Science
Kind : eBook
Book Rating : 021/5 ( reviews)

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Book Synopsis Chemical Reactivity in Confined Systems by : Pratim Kumar Chattaraj

Download or read book Chemical Reactivity in Confined Systems written by Pratim Kumar Chattaraj. This book was released on 2021-08-23. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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