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Chongwei, Z.; Albert, P.; Carine, D.; Brice, K.; Alix, S.; Valrie, M.; Remi, C., Angew. Chem. Int. Ed. 2018, 57, 5640-5644Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionInteresting 18 -electron systems involving...
Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec (2018)Highlighted by Jan JensenEver since Aln Aspuru-Guzik and co-workers published their seminal paper there has been a flurry of activity on generative models, which is not surprising...
Popov, S.; Shao, B.; Bagdasarian, A. L.; Benton, T. R.; Zou, L.; Yang, Z.; Houk, K. N.; Nelson, H. M., Science 2018, 361, 381Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionA recent paper by Papov, Shao, Bagdasarian,...

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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 September 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 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:...