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Escorihuela, J.; Das, A.; Looijen, W. J. E.; van Delft, F. L.; Aquino, A. J. A.; Lischka, H.; Zuilhof, H., J. Org. Chem. 2018, 83, 244Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionClick chemistry has been used in...
Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F., Angew. Chem. Int. Ed. 2017, 56, 14763-14769Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionComputed NMR spectra have...
Suzanne McAnanama-Brereton and Mark P. Waller (2018)Highlighted by Jan JensenCopyright 2018 American Chemical SocietyThis paper describes a method for finding the optimum combination of DFT functional and basis set for a particular calculation by using game...

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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 January 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...
Faithful readers of this blog (hi, mom!) will know that we have been working with the connectivity-based hierarchy (CBH) approach for a while (paper almost done). The method works by breaking molecules up into fragments and truncating with hydrogens. In...
The December 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...