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Oct 4, 2018 at 18:17 comment added Emilio Pisanty It is conceivable that future improvements to quantum chemistry methods will take simulations to a level where they're cheap and reliable enough to take a leading role for that class of applications (with experimental confirmation as an unskippable final stage). We're not there yet, though, and we probably won't be for the foreseeable future.
Oct 4, 2018 at 17:58 comment added RSFalcon7 No doubt, lab measurements will always be ultimate answer. But if simulation is possible, it is probably much cheaper then creating such conditions in a lab, so it might be a good way to guide such discoveries
Oct 4, 2018 at 17:02 history answered Emilio Pisanty CC BY-SA 4.0