[scheme271]

At upper undergrad and grad levels, it probably would have improved a lot. The issue is that a lot of the why requires quantum mechanics to really explain and even that becomes intractable extremely quickly. Like you can probably do the analytic solutions for hydrogen atoms and electrons but once you get to helium or past that, you basically need to use a computer to do numeric calculations and even there, you are very quickly using approximations instead of solving the quantum equations directly.

[smj-edison]

And also emergent behavior means that at each level, we need different abstractions to deal with the problem. Even with chemistry, there's ideas like benzene rings that are aromatic, that you couldn't predict that from particle-particle interactions. So it's not just that it's hard to understand quantum mechanics, it's that understanding QM doesn't mean you'll understand the problems that chemistry deals with.

[fc417fc802]

I don't think that's quite right. We only have to worry about emergent behavior precisely because running a full simulation is intractable. If we could "just" run full QM instead of MD with all those lossy force field approximations all the emergent behavior would happen on its own. But obviously doing that is well past science fiction and into the territory of wild fantasy.

I think misconceptions commonly arise because there are so many examples where we know how to simulate each part with arbitrary precision but the scale of the system is where it all falls over. That just doesn't match up with our everyday experiences because systems on the scale of avagadros number or O(n^7) algorithms applied to absurdly small timesteps are anything but typical. It's difficult for people to wrap their minds around the implications of having to consider things on nanosecond timescales.

[smj-edison]

Yes and no. If we could "just" run full QM, there's still the issue of building abstractions regarding the emergent behavior. A full system is still useless if you can't describe things like ligands, carbon rings, etc. So regardless of whether we can simulate it, we still need terms for higher level concepts.

But yes, nano and even femtosecond level second stuff is pretty mind bending.