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Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, and Andreas H. Goller (2018)Highlighted by Jan JensenCopyright 2018 American Chemical SocietyIn my opinion the most important conclusion from this article is that PBEh-3c/GFN-xTB...
Xiao, Y.; Mague, J. T.; Pascal, R. A., Angew. Chem. Int. Ed. 2018, 57, 2244-2247Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe competition for finding molecules with ever-closer non-bonding HH interactions is...
Mackey, J. L.; Yang, Z.; Houk, K. N., "Dynamically concerted and stepwise trajectories of the Cope rearrangement of 1,5-hexadiene." Chem. Phys. Lett. 2017, 683, 253-257Yang, Z.; Zou, L.; Yu, Y.; Liu, F.; Dong, X.; Houk, K. N., "Molecular dynamics of the two-stage...

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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 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:...
The April 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 March 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:...