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Povie, G.; Segawa, Y.; Nishihara, T.; Miyauchi, Y.; Itami, K. Science 2017, 356, 172-175Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe synthesis of components of nanostructures (like fullerenes and nanotubes)...
Arkajyoti Sengupta and Krishnan Raghavachari (2017)Highlighted by Jan JensenSengupta and Raghavachari present a quick and efficient way to increase the accuracy of computed reaction energies (E).  For example, it is difficult to compute the reaction...
Medvedev, M. G.; Bushmarinov, I. S.; Sun, J.; Perdew, J. P.; Lyssenko, K. A., "Density functional theory is straying from the path toward the exact functional." Science 2017, 355, 49-52Hammes-Schiffer, S., "A conundrum for density functional theory." Science...

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S. Grimme and P. R. Schreiner,Angew. Chem. Int. Ed. 2011, 50, 12639Inthe special issue 90 Years of Chemical Bonding1 I expressed theopinion2 that despite of the historians characterization ofchemistry as a science without territory, the chemical bond has been...
Stephan Ehrlich, Andreas H. Goller, and Stefan Grimme (2017)Contributed by Jan JensenErlich et al. presents absolute binding free energies for activated serine protease factor X (FXa) and tyrosine-protein kinase 2 predicted using DFT. Here I'll focus on...
Poad, B. L. J.; Reed, N. D.; Hansen, C. S.; Trevitt, A. J.; Blanksby, S. J.; Mackay, E. G.; Sherburn, M. S.; Chan, B.; Radom, L., Chem. Sci. 2016, 7, 6245-6250Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe new...

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The February issue of Computational Chemistry Highlights is out.CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any...
I recently read this paper by Jonathan Goodman and co-workers which I learned about through this highlight by Steven Bachrach.  The DP4 method is a protocol for computing chemical shifts of organic molecules using DFT and comparing the chemical shifts...
The July issue of Computational Chemistry Highlights is out.CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher:...