Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...
Computational Modelling and Simulation (CM&S) is a powerful tool. When applied well, with the right questions and inputs, it ...
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Aurora supercomputer powers autonomous platform for complex chemistry simulations
Computational chemistry often requires specialized expertise, multiple software tools, and lengthy workflows. Researchers at ...
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