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- Chemical graph theory is the application of discrete mathematics to chemistry applied to model physical and biological properties of chemical compounds. Various topological indices which are derived from graph theory can model the geometric structure of chemical compounds.
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Oct 21, 2017 · Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or...
- Mircea Vasile Diudea
- 2018
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The adherents of the theory maintain that the properties of a chemical graph (i.e., a graph-theoretical representation of a molecule) give valuable insights into the chemical phenomena. Others contend that graphs play only a fringe role in chemical research. [4]
Basic Chemical Graph Theory. Graph Theory applied in Chemistry is called Chemical Graph Theory. This inter-disciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Math ...
- Mircea Vasile Diudea
- 2018
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1. Chemical graph theory 1.1. PURPOSE AND PREMISES In this book you are invited to the world of the application of the graph theory to chemistry, especially on the problem how the topology of a molecule determines its reactivity toward a specific reaction and how the graph theory helps you understand these relationships. This introduction to
- Haruo Hosoya
- 1994
Dec 18, 2020 · This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory.
- 1st Edition
Oct 30, 2015 · The early pioneers of graph theory and atomistic theory in chemistry will be discussed, with regard to how the chemical structure as we understand it today emerged and developed, and how mathematical graph theory was used to answer questions in chemistry.
www.semanticscholar.org · paper · Chemical-GraphChemical Graph Theory: Introduction and Fundamentals
This chapter presents a survey on information-theoretic methods which are used in chemical graph theory, and examines the methods used for describing chemical structures and providing good correlations between physicochemical and structural properties.
