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 restrepo@mis.mpg.de or guillermorestrepo@gmail.com.
References:
Jost, J.; Lalli, R.; Laubichler, M. D.; Olbrich, E.; Renn, J.; Restrepo, G.; Stadler, P. F.; Wintergrün, D. Computational History: Challenges and Opportunities of Formal Approaches. J. Soc. Comput. 2023, 4, 232-242.
Seeman, J.; Restrepo, G. On the nonexistent Nobel Prizes for two pioneers of modern physical organic chemistry: Sir Christopher K. Ingold and Saul Winstein. J. Phys. Org. Chem. 2023 e4551. https://doi.org/10.1002/poc.4551.
Seeman, J.; Restrepo, G. The Uncertain Role of Nominations in the Nobel Prize for Chemistry. Chem. Eur. J. 2023 https://doi.org/10.1002/chem.202203985.
The evolution of chemical knowledge: a formal setting for its analysis, Restrepo, G.; Jost, J. Springer: Berlin, 2022.
Restrepo, G. Chemical space: limits, evolution and modelling of an object bigger than our universal library. Digital Discovery 2022, DOI: 10.1039/D2DD00030J
Leal, W.; Llanos, E. J.; Bernal, A.; Stadler, P. F.; Jost, J.; Restrepo, G. The expansion of chemical space in 1826 and in the 1840s prompted the convergence to the periodic system. P. Natl. Acad. Sci. USA 2022, 119, e2119083119.
Restrepo, G. Computational history of chemistry. Bull. Hist. Chem. 2022, 47, 91-106.
Restrepo, G.; Jost, J. A formal setting for the evolution of chemical knowledge. MPI-MiS preprint, 2020.
Seeman, J.; Restrepo, G. Rolf Huisgen, Eminent Chemist, Born June 13, 1920. In His Own Words and In His Publication Metrics. Angew. Chem. Int. Edit. 2020, 59, 12250.
Seeman, J.; Restrepo, G. The mutation of the “Nobel Prize in chemistry” into the “Nobel Prize in chemistry or life sciences”: several decades of transparent and opaque evidence of change within the Nobel Prize program. Angew. Chem. Int. Edit. 2020, 59, 2942.
Leal, W.; Llanos, E. J.; Stadler, P. F.; Jost, J.; Restrepo, G. The chemical space from which the periodic system arose. MiS-preprint; ChemRxiv, 2019.
Llanos, E. J.; Leal, W.; Luu, D. H.; Jost, J.; Stadler, P. F.; Restrepo, G. Exploration of the chemical space and its three historical regimes. P. Natl. Acad. Sci. USA 2019, 116, 12660-12665.
Restrepo, G.; Llanos, E. J.; Silva, A. E. Lemont B. Kier: a bibliometric exploration of his scientific production and its use. Curr. Comput-Aid Drug. 2013, 9, 491-505.
Interactive websites to explore data supporting research on the history of chemistry:
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.