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EnergyNumbers
EnergyNumbers
15:02
I've got a question. I think it's probably a pretty bad question for the main chem.SE site, but I thought if I posted it here, I might get a useful answer, or even suggestions for how to turn it into a good question suitable for chem.SE.
My question is this: where are we at with analytic chemistry in silico, currently? That is to say. given a particular specification of a molecule - its formula and its structure - how much about it can we say using only computer calculations, with no lab work?
Can we calculate its phases for given temperatures and pressures? How it will react with some specific other chemicals? How it could be synthesised, using a combination of heuristics and maybe a library of known processes?
I ask as someone with only a rudimentary understanding of chemistry, so please be gentle with me.
Manishearth
Manishearth
Yeah, "too localized" for main. Good call. :)
EnergyNumbers
EnergyNumbers
15:39
@Manishearth Yeah, I figured - too localised, too broad & vague, and possibly not constructive either, if this turns out to be a currently-controversial area. Still, at least it's on topic.
Manishearth
Manishearth
@EnergyNumbers yep :)

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