Computational history of chemistry

Computational history of chemistry strives to identify large-scale patterns in the development of chemistry.  It enables the examination of extensive time periods and vast geographical regions by utilising computational and mathematical tools to analyse digital historical records pertaining to the practice of chemistry.

Our research aims to comprehend how chemical knowledge has evolved within the structured framework of a complex dynamical system. This evolution arises from the interplay among the material, social, and semiotic aspects of chemistry. We investigate the role of the discovery of new substances and reactions, as well as the effect of technological shifts upon chemical knowledge.  Likewise, we analyse how the size and structure of the chemical community, as well as the World Wars have affected the production of chemical knowledge.  The structure and evolution of conceptual frameworks contributing to the unfolding of chemistry are also subjects of interest in our research.

This is inherently an interdisciplinary field of study, fostering active collaboration between chemists, historians, mathematicians, and computer scientists.  We consistently welcome the prospect of expanding our collaborative endeavors, with numerous ongoing research initiatives amenable to Master's and Ph.D. candidates, along with opportunities for postdoctoral researchers.

Should you have any inquiries related to this research area, please feel free to contact Guillermo Restrepo at or


Interactive websites to explore data supporting research on the history of chemistry:

Unfolding of the periodic system between 1800 and 1869 according to the evolution of the chemical space

Interplay of the chemical space and the periodic system between 1800 and 2021

Related sites:

At the Max Planck Institute for Mathematics in the Sciences.

At Max Planck Institute for the History of Science.

At Arizona State University.

At HPS Consortium.