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Levandowski, B. J.; Gamache, R. F.; Murphy, J. M.; Houk, K. N., J. Am. Chem. Soc. 2018, 140, 6426-6431Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI recently posted on a paper proposing 1,2-benzoquinone...
Gregor N. Simm and Markus Reiher (2018)Highlighted by Jan JensenSee if you recognise this scenario: you benchmark a cheap method against an accurate, but expensive, method for a set of molecules and get a mean error that you can use to correct the results...
Eckhardt, A. K.; Schreiner, P. R., Angew. Chem. Int. Ed. 2018, 57, 5248-5252Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionEckhardt and Schreiner have spectroscopically characterized the aminomethylene carbene 1.1 Their...

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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 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:...
The May 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:...