Pages

▼
Tuesday, December 26, 2017

Efficient prediction of reaction paths through molecular graph and reaction network analysis

›
Yeonjoon Kim, Jin Woo Kim, Zeehyo Kim and Woo Youn Kim (2017) Highlighted by  Jan Jensen Figure 2 from the paper. Reproduced under ...
Wednesday, December 13, 2017

A Zwitterionic, 10 π Aromatic Hemisphere

›
Hafezi, N.; Shewa, W. T.; Fettinger, J. C.; Mascal, M., Angew. Chem. Int. Ed . 2017, 56, 14141-14144 Contributed by Steven Bacharach Repos...
Monday, December 11, 2017

Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell’s Formula Closely Approximates Multidimensional Tunneling at ≥250 K

›
Doubleday, C.; Armas, R.; Walker, D.; Cosgriff, C. V.; Greer, E. M., Angew. Chem. Int. Ed. 2017, 56, 13099-13102 Contributed by Steven Bac...
Sunday, November 26, 2017

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

›
Terry Z. H. Gani and Heather J. Kulik (2017) Highlighted by Jan Jensen This is the first study I have come across that locates TS s...
Tuesday, November 14, 2017

Tunneling Control of Chemical Reactions: The Third Reactivity Paradigm

›
Schreiner, P. R., J. Am. Chem. Soc . 2017, 139, 15276-15283 Contributed by Steven Bacharach Reposted from Computational Organic Chemistry...
Tuesday, November 7, 2017

The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1: Experimental Evidence for Heavy-Atom Tunneling

›
Schleif, T.; Mieres-Perez, J.; Henkel, S.; Ertelt, M.; Borden, W. T.; Sander, W., Angew. Chem. Int. Ed . 2017, 56, 10746-10749 Contributed ...
Tuesday, October 31, 2017

An automated transition state search and its application to diverse types of organic reactions

›
Leif D. Jacobson, Art D. Bochevarov, Mark A. Watson, Thomas F. Hughes, David Rinaldo, Stephan Ehrlich, Thomas B. Steinbrecher, S. Vaithees...