Explore
Home 
Literature 
Links 
Posts 
Molecules 
Blogs 
Zeitgeist 
Markup Help 
News 

Most recent posts

olomek, T.; Ravat, P.; Mou, Z.; Kertesz, M.; Jurek, M., "Cethrene: The Chameleon of WoodwardHoffmann Rules." J. Org. Chem. 2018, 83, 4769-4774Ravat, P.; olomek, T.; Hussinger, D.; Blacque, O.; Jurek, M., "Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch."...
Daniel Reker, Goncalo J. L. Bernardes, Tiago Rodrigues (2018)Highlighted by Jan JensenThis paper is probably on the edge of what most people would call computational chemistry in the sense that is doesn't deal with structure-based predictions. The paper...
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...

Most popular posts

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...

Latest posts linking here

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:...