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Doubleday, C.; Armas, R.; Walker, D.; Cosgriff, C. V.; Greer, E. M., Angew. Chem. Int. Ed. 2017, 56, 13099-13102Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThough recognized to occur in organic systems, the breadth...
Terry Z. H. Gani and Heather J. Kulik (2017)Highlighted by Jan JensenThis is the first study I have come across that locates TS structures as part of a "high-throughput" single-site catalyst design study. Furthermore, the catalyst contains iron, which is not...
Schreiner, P. R., J. Am. Chem. Soc. 2017, 139, 15276-15283Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionOver the past nine years the Schreiner group, often in collaboration with the Allen group, have produced some...

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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...
Joseph M. Courtney, Qing Ye, Anna E. Nesbitt, Ming Tang, Marcus D. Tuttle, Eric D. Watt, Kristin M. Nuzzio, Lindsay J. Sperling, Gemma Comellas, Joseph R. Peterson, James H. Morrissey, and Chad M. Rienstra...

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The November 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...
Jimmy Kromann, Alexander Welford, Anders Christensen, and I have been testing the connectivity-based hierarchy (CBH) approach, developed by Raghavachari and co-workers, for semempirical methods. For most methods the improvement has been quite modest and here...
The October 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...