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Blmel, M.; Nagasawa, S.; Blackford, K.; Hare, S. R.; Tantillo, D. J.; Sarpong, R., J. Am. Chem. Soc. 2018, 140, 9291-9298Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionSarpong and Tantillo have examined the acid-catalyzed...
Haichen Li, Christopher Collins, Matteus Tanha, Geoffrey J. Gordon, David J. Yaron (2018)Highlighted by Jan JensenThere are increasingly many papers on predicting the molecular energy and other properties using machine learning (ML). Most, if not all, use some...
Yuta, Y.; Eiji, T.; Kan, W.; Shinji, T., Angew. Chem. Int. Ed. 2018, 57, 8199-8202Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionIt never hurts to promote ones science through clever names think cubane, buckminsterfullerene,...

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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 August 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...
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:...
The June 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:...