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Matthew D. Wodrich, Boodsarin Sawatlon, Ephrath Solel, Sebastian Kozuch, and Clmence Corminboeuf (2019)Highlighted by Jan JensenFigure 1. Adapted from images in the preprint posted under the CC-BY-NC-ND 4.0 licenseThis paper combines Corminboufs'...
S. Grimme (2019)Highlighted by Jan JensenThe paper describes a new way to search for conformers, chemical reactions, and estimate barriers using the semiempirical GFNn-XTB method using meta-dynamics. A force term is included that scales exponentially with...
Xue, X.-S.; Jamieson, C. S.; Garcia-Borrs, M.; Dong, X.; Yang, Z.; Houk, K. N., J. Am. Chem. Soc. 2019, 141, 1217Contributed by Steven BachrachReposted from Computational Organic Chemistry with permissionA major topic of this blog has been the growing body...

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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:...