Explore
Home 
Literature 
Links 
Posts 
Molecules 
Blogs 
Zeitgeist 
Markup Help 
News 

Most recent posts

Ishigaki, Y.; Shimajiri, T.; Takeda, T.; Katoono, R.; Suzuki, T., Chem 2018, 4, 795-806Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThis is a third post in a series dealing with very short or very long distances...
Zhou Lin and Troy Van Voorhis (2018)Highlighted by Jan JensenThe absolute error of the optical band gap computed with the CC-PVDZ basis setThe difference between the lowest triplet and singlet energy (ET) can be calculated both by UDFT and TDDFT but give different...
Fokin, A. A.; Zhuk, T. S.; Blomeyer, S.; Prez, C.; Chernish, L. V.; Pashenko, A. E.; Antony, J.; Vishnevskiy, Y. V.; Berger, R. J. F.; Grimme, S.; Logemann, C.; Schnell, M.; Mitzel, N. W.; Schreiner, P. R., J. Am. Chem. Soc. 2017, 139, 16696-16707Contributed...

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 June 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 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:...