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Kato, K.; Segawa, Y.; Scott, L. T.; Itami, K., Angew. Chem. Int. Ed. 2018, 57, 1337-1341Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionCorannulene 1 is an interesting aromatic compound because it is nonplanar,...
Marwin H. S. Segler, Mike Preuss, Mark P. Waller (2018)Highlighted by Jan JensenFigure 1 from the paper. Copyright 2018 Springer NatureThe paper uses a Monte Carlo tree search (MCTS) algorithm (also used in AlphaGo Zero) to suggest retrosynthetic...
Joyce, L. A.; Nawrat, C. C.; Sherer, E. C.; Biba, M.; Brunskill, A.; Martin, G. E.; Cohen, R. D.; Davies, I. W., Chem. Sci. 2018, 9, 415Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe structure of (+)-frondosin...

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Stefan Grimme, Christoph Bannwarth, and Philip Shushkov (2017)Highlighted by Jan JensenCopyright American Chemical Society (2017)Inspired by the success of the sTDA-xTB method for predicting electronic spectra, Grimme and co-workers present the tight binding...
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...
Ermanis, K.; Parkes, K. E. B.; Agback, T.; Goodman, J. M. Org. Biomol. Chem., 2016, 14, 3943-3949Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionComputational chemistry has had a remarkable impact on the field of...

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The March 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:...
I've improved take_elementary_step.py that I wrote about previously.  First of all I have fixed a bug in the bond order energy function so the program now suggests significantly fewer structures. Second I have written some code that...
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...