Computational history of chemistry
Computational history of science involves an interdisciplinary approach to questions of possible pasts, presents and futures of different scientific fields through the use of computational power to process large electronic databases of historical records. This discipline, besides constituting a data-driven approach to history of science, allows pondering new historical questions of a wider scale, for instance the role of social setbacks or the effects of changes in the semiotic system upon evolution of knowledge.
Our research on computational history of chemistry seeks to understand the evolution of chemical knowledge through its formal setting as a dynamical complex system made of the mutual interaction of the material, social and semiotic systems of chemistry. Therefore, we explore the effects of the expansion of the known chemical substances, of politics, economics and ideologies, and of the chemical language upon the evolution of chemical knowledge through a data-driven perspective. This is necessarily an interdisciplinary field of research, where chemists, historians, mathematicians and computer scientists actively collaborate.
So far this research has been conducted by scientists at the Max Planck Institute for Mathematics in the Sciences, Leipzig University and Richmond University, but we are open to further collaboration with scientists and scholars of other institutions. There are also several research projects available for MSc and PhD students, as well as for postdocs.
Questions related to this research topic can be addressed to Guillermo Restrepo at firstname.lastname@example.org or email@example.com.
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.
At the Max Planck Institute for Mathematics in the Sciences.
At Max Planck Institute for the History of Science.