Graph Theoretical Approaches To Chemical Reactivity
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Graph Theoretical Approaches To Chemical Reactivity
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Author : Danail D. Bonchev
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Graph Theoretical Approaches To Chemical Reactivity written by Danail D. Bonchev and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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 Reaction Networks
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Author : Oleg N. Temkin
language : en
Publisher: CRC Press
Release Date : 1996-08-05
Chemical Reaction Networks written by Oleg N. Temkin and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-08-05 with Science categories.
Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Recent Progress In Computational Sciences And Engineering 2 Vols
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Author : Theodore Simos
language : en
Publisher: CRC Press
Release Date : 2019-05-07
Recent Progress In Computational Sciences And Engineering 2 Vols written by Theodore Simos and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-05-07 with Computers categories.
This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
Partial Order In Environmental Sciences And Chemistry
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Author : Rainer Brüggemann
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-08-31
Partial Order In Environmental Sciences And Chemistry written by Rainer Brüggemann and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-08-31 with Science categories.
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 algebraization. It acts as a primer in a mathematical technique which is useful in many expanding disciplines, like genomics, techniques of decision support, and sustainability. This book is recommended to those who are interested in the interface between sciences and management.
Advances In Global Optimization
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Author : David Gao
language : en
Publisher: Springer
Release Date : 2014-11-11
Advances In Global Optimization written by David Gao and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-11 with Mathematics categories.
This proceedings volume addresses advances in global optimization—a multidisciplinary research field that deals with the analysis, characterization and computation of global minima and/or maxima of nonlinear, non-convex and nonsmooth functions in continuous or discrete forms. The volume contains selected papers from the third biannual World Congress on Global Optimization in Engineering & Science (WCGO), held in the Yellow Mountains, Anhui, China on July 8-12, 2013. The papers fall into eight topical sections: mathematical programming; combinatorial optimization; duality theory; topology optimization; variational inequalities and complementarity problems; numerical optimization; stochastic models and simulation and complex simulation and supply chain analysis.
Nuclear Magnetic Resonance Probes Of Molecular Dynamics
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Author : R. Tycko
language : en
Publisher: Springer Science & Business Media
Release Date : 2003-07-31
Nuclear Magnetic Resonance Probes Of Molecular Dynamics written by R. Tycko and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-07-31 with Medical categories.
Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders in the development and application of NMR from around the world, treat systems that range from synthetic polymers, liquid crystals, and catalysts to proteins and oligonucleotides and techniques that include deuterium NMR, magic angle spinning, multidimensional spectroscopy, and magnetic resonance imaging. A combination of elementary and advanced material makes the book a useful introduction to the field for students at the graduate level as well as an important reference for practising NMR spectroscopists.
The Structure Of Complex Networks
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Author : Ernesto Estrada
language : en
Publisher: American Chemical Society
Release Date : 2012
The Structure Of Complex Networks written by Ernesto Estrada and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Computers categories.
The book integrates approaches from mathematics, physics and computer sciences to analyse the organisation of complex networks. Every organisational principle of networks is defined, quantified and then analysed for its influences on the properties and functions of molecular, biological, ecological and social networks.
Chemical Graph Theory
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Author : Danail Bonchev
language : en
Publisher: Taylor & Francis
Release Date : 1992
Chemical Graph Theory written by Danail Bonchev and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992 with Design categories.
Building on the background of graph theory provided in the first volume of the series, presents a detailed examination of the role of graph theory in the study of chemical kinetics, reaction mechanisms, and quantitative structure-activity relations, in a manner useful to theoretical chemists. Among the topics are heterogeneous catalytic reactions, the classification and coding of chemical reaction mechanisms, the mechanist's description of chemical processes as it relates to aromaticity, and using operator networks to interpret evolutionary interrelations between chemical entities. Annotation copyright by Book News, Inc., Portland, OR
Discovery Science
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Author : Gunter Grieser
language : en
Publisher: Springer
Release Date : 2003-10-02
Discovery Science written by Gunter Grieser and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-10-02 with Science categories.
This book constitutes the refereed proceedings of the 6th International Conference on Discovery Science, DS 2003, held in Sapporo, Japan in October 2003. The 18 revised full papers and 29 revised short papers presented together with 3 invited papers and abstracts of 2 invited talks were carefully reviewed and selected from 80 submissions. The papers address all current issues in discovery science including substructure discovery, Web navigation patterns discovery, graph-based induction, time series data analysis, rough sets, genetic algorithms, clustering, genome analysis, chaining patterns, association rule mining, classification, content based filtering, bioinformatics, case-based reasoning, text mining, Web data analysis, and more.
Quantitative Graph Theory
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Author : Matthias Dehmer
language : en
Publisher: CRC Press
Release Date : 2014-10-27
Quantitative Graph Theory written by Matthias Dehmer and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-27 with Computers categories.
The first book devoted exclusively to quantitative graph theory, Quantitative Graph Theory: Mathematical Foundations and Applications presents and demonstrates existing and novel methods for analyzing graphs quantitatively. Incorporating interdisciplinary knowledge from graph theory, information theory, measurement theory, and statistical technique