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Cyclobutadiene has long fascinated organic chemists. It is the 4e analogue of the 6e benzene molecule, yet it could hardly be more different. Despite nearly a century of effort, cyclobutadiene analogues were only first prepared in the 1970s, reflecting its...
I recently blogged about a paper arguing that modern density functional development has strayed from the path of improving density description, in favor of improved energetics. The Medvedev paper1 was met with a number of criticisms. A potential out from the...
Bispericyclic transition states arise when two pericyclic reactions merge to a common transition state. This leads to a potential energy surface with a bifurcation such that reactions that traverse this type of transition state will head towards two different...

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Cyclobutadiene has long fascinated organic chemists. It is the 4e analogue of the 6e benzene molecule, yet it could hardly be more different. Despite nearly a century of effort, cyclobutadiene analogues were only first prepared in the 1970s, reflecting its...
I recently blogged about a paper arguing that modern density functional development has strayed from the path of improving density description, in favor of improved energetics. The Medvedev paper1 was met with a number of criticisms. A potential out from the...
Heres another take on automating a procedure for using computer 13C chemical shifts to assess chemical structure.1 (Have a look at these previous posts for some alternative methods and applications.) The approach here is to benchmark a few computational methods...

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Kostenko, A.; Tumanskii, B.; Kobayashi, Y.; Nakamoto, M.; Sekiguchi, A.; Apeloig, Y., Angew. Chem. Int. Ed. 2017, 56, 10183-10187Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionCyclobutadiene has long fascinated organic...
Brorsen, K. R.; Yang, Y.; Pak, M. V.; Hammes-Schiffer, S., J. Phys. Chem. Lett. 2017, 8, 2076-2081Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI recently blogged about a paper arguing that modern density...
Xin, D.; Sader, C. A.; Chaudhary, O.; Jones, P.-J.; Wagner, K.; Tautermann, C. S.; Yang, Z.; Busacca, C. A.; Saraceno, R. A.; Fandrick, K. R.; Gonnella, N. C.; Horspool, K.; Hansen, G.; Senanayake, C. H., J. Org. Chem. 2017, ASAPContributed by Steven BacharachReposted...