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Bickelhaupt, F. M.; Houk, K. N.,  Angew. Chem. Int. Ed. 2017, 56, 10070-10086Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionBickelhaupt and Houk present a nice review of their separately developed, but conceptually...
Marco Marazzi, Sebastian Mai, Daniel Roca-Sanjun, Mickal G. Delcey, Roland Lindh, Leticia Gonzlez, and Antonio Monari (2016)Highlighted by Ravi Kumar VenkatramanIn 1967, Norrish and Porter were honoured with Nobel prize for their seminal work on understanding...
Grimblat, N.; Kaufman, T. S.; Sarotti, A. M., "Computational Chemistry Driven Solution to Rubriflordilactone B." Org. Letters 2016, 18, 6420-6423Reddy, D. S.; Kutateladze, A. G., "Structure Revision of an Acorane Sesquiterpene Cordycepol A." Org. Letters 2016,...

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S. Grimme and P. R. Schreiner,Angew. Chem. Int. Ed. 2011, 50, 12639Inthe special issue 90 Years of Chemical Bonding1 I expressed theopinion2 that despite of the historians characterization ofchemistry as a science without territory, the chemical bond has been...
Stephan Ehrlich, Andreas H. Goller, and Stefan Grimme (2017)Contributed by Jan JensenErlich et al. presents absolute binding free energies for activated serine protease factor X (FXa) and tyrosine-protein kinase 2 predicted using DFT. Here I'll focus on...
Poad, B. L. J.; Reed, N. D.; Hansen, C. S.; Trevitt, A. J.; Blanksby, S. J.; Mackay, E. G.; Sherburn, M. S.; Chan, B.; Radom, L., Chem. Sci. 2016, 7, 6245-6250Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe new...

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The February 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...
I recently read this paper by Jonathan Goodman and co-workers which I learned about through this highlight by Steven Bachrach.  The DP4 method is a protocol for computing chemical shifts of organic molecules using DFT and comparing the chemical shifts...
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:...