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ACS Cent Sci. 2018 Feb 28;4(2):144-152. doi: 10.1021/acscentsci.7b00550. Epub 2018 Feb 6.

The Matter Simulation (R)evolution.

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Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.
Canadian Institute for Advanced Research (CIFAR), Toronto, Ontario M5G 1Z8, Canada.
Department of Chemistry-Ångström, The Theoretical Chemistry Programme, and Uppsala Center for Computational Chemistry-UC3, Uppsala University, Box 518, 751 20 Uppsala, Sweden.
Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.


To date, the program for the development of methods and models for atomistic and continuum simulation directed toward chemicals and materials has reached an incredible degree of sophistication and maturity. Currently, one can witness an increasingly rapid emergence of advances in computing, artificial intelligence, and robotics. This drives us to consider the future of computer simulation of matter from the molecular to the human length and time scales in a radical way that deliberately dares to go beyond the foreseeable next steps in any given discipline. This perspective article presents a view on this future development that we believe is likely to become a reality during our lifetime.

Conflict of interest statement

The authors declare no competing financial interest.

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