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Chemical Reactions: A Journey into Phase Space


Makrina Agaoglou, Broncio Aguilar-Sanjuan, Victor Jose García-Garrido, Rafael García-Meseguer, Francisco González-Montoya, Matthaios Katsanikas, Vladimír Krajňák, Shibabrat Naik, Stephen Wiggins

Welcome to the GitHub repository!

What this book is about?

Chemistry is concerned with the transformation of matter. In more detail, it is concerned with the breaking, formation, and rearrangement of bonds in molecules. Fundamentally, these descriptions highlight “changes in time”. Mathematically, the study of systems changing in time is the subject of dynamical systems theory. This book represents an account of our research group’s efforts to date in bringing the mathematical framework of dynamical systems theory to bear on chemical reaction dynamics.

Why did we write this book?

Researchers are increasingly finding that the conventional model describing chemical reactions are qualitatively and quantitatively inadequate for understanding and exploiting the emerging dynamical view of chemical transformation. Historically (that is, beginning with Newton) dynamics has been an area of research that has proven to be fertile ground for the development of numerous areas of seemingly disparate fields of mathematics (e.g. topology, number theory, and Fourier analysis). We hope the same can happen by working on problems at the intersection of chemical reactions and dynamics.

Goal and vision

Our vision and ambition for this book is to highlight the power and insight that “dynamical mathematics” can bring to the study of chemical reaction dynamics. It is our hope that this book will encourage both mathematicians and chemists to further develop collaborative efforts using the framework of applied and computational dynamical systems theory. An advantage of this open source project is that it provides an opportunity for a world wide scientific dialogue on this interdisciplinary topic. We warmly invite other researchers to join us in the further development of this topic and to participate in this way.


Guidelines on how to contribute to this package can be found here along with the code of conduct here for engaging with the fellow contributors.

Copyright and License

Copyright 2019

All content is under Creative Commons Attribution CC-BY 4.0 and all the python scripts are under BSD-3 clause.


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