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Selecting the appropriate density functional for ones molecular system at hand is often a very confounding problem, especially for non-expert or first-time users of computational chemistry. The DFT zoo is vast and confusing, and perhaps what makes the situation...
The Pascal group has synthesized dodecaphenyltetracene 1.1While this paper has little computational work, it is of interest to readers of this blog since I have discussed many aspect of aromaticity. This new tetracene is notable for its large twisting along...
Chemists are constantly checking the limits of theories, and the limits of bonding is one that has been subject to many tests of late. I have posted on two recent papers (here, here) that probe just how long a C-C bond can be, and now Li, Miller, and co-workers...

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The role of dispersion in understanding organic chemistry, both structure and reactivity, is truly coming into prominence (see for example this blog post for a compound whose stability is the result of dispersion). This has been driven in part by new computational...
Selecting the appropriate density functional for ones molecular system at hand is often a very confounding problem, especially for non-expert or first-time users of computational chemistry. The DFT zoo is vast and confusing, and perhaps what makes the situation...
The Pascal group has synthesized dodecaphenyltetracene 1.1While this paper has little computational work, it is of interest to readers of this blog since I have discussed many aspect of aromaticity. This new tetracene is notable for its large twisting along...

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Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionSelecting the appropriate density functional for ones molecular system at hand is often a very confounding problem, especially for non-expert or first-time users of...
Xiao, Y.; Mague, J. T.; Schmehl, R. H.; Haque, F. M.; Pascal Jr., R. A., Angew. Chem. Int. Ed. 2019, 58, 2831-2833Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe Pascal group has synthesized dodecaphenyltetracene 1.1While...
Li, J.; Pang, R.; Li, Z.; Lai, G.; Xiao, X.-Q.; Mller, T., Angew. Chem. Int. Ed. 2019, 58, 1397-1401Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionChemists are constantly checking the limits of theories, and the...