Graph Theoretical Approaches to Chemical Reactivity

Graph Theoretical Approaches to Chemical Reactivity
Author :
Publisher : Springer Science & Business Media
Total Pages : 291
Release :
ISBN-10 : 9789401112024
ISBN-13 : 9401112029
Rating : 4/5 (24 Downloads)

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 and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 291 pages. 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.


Graph Theoretical Approaches to Chemical Reactivity Related Books

Graph Theoretical Approaches to Chemical Reactivity
Language: en
Pages: 291
Authors: Danail D. Bonchev
Categories: Science
Type: BOOK - Published: 2012-12-06 - Publisher: Springer Science & Business Media

DOWNLOAD EBOOK

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to stru
Chemical Reaction Networks
Language: en
Pages: 300
Authors: Oleg N. Temkin
Categories: Science
Type: BOOK - Published: 2020-07-24 - Publisher: CRC Press

DOWNLOAD EBOOK

Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling
Chemical Graph Theory
Language: en
Pages: 310
Authors: D Bonchev
Categories: Science
Type: BOOK - Published: 2018-05-11 - Publisher: Routledge

DOWNLOAD EBOOK

This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for th
The Structure of Complex Networks
Language: en
Pages: 478
Authors: Ernesto Estrada
Categories: Computers
Type: BOOK - Published: 2012 - Publisher: Oxford University Press

DOWNLOAD EBOOK

The book integrates approaches from mathematics, physics and computer sciences to analyse the organisation of complex networks. Every organisational principle o
Partial Order in Environmental Sciences and Chemistry
Language: en
Pages: 404
Authors: Rainer Brüggemann
Categories: Science
Type: BOOK - Published: 2006-08-31 - Publisher: Springer Science & Business Media

DOWNLOAD EBOOK

This book explains the theory and practice of order relations in such a way that no specific mathematical skill is needed to understand the advantages of this a