Did they do an MD simulation on this, and how do you position the titanium atoms just so?
don't know. beats me.
judging by the general references to computer simulation though and the complexity of the project -- its not likely they came up with this on the chalkboard.
all they have done as far as I can tell is stumble on a molecular design that's possible--ie it doesn't violate any rules of physics-- using a mathematical formula that's alluded to but not explained in detail.
there's no reference to how the molecule would be built either singly or in quantity.