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Thursday, March 21, 2019

More DFT benchmarking

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Contributed by Steven Bacharach Reposted from Computational Organic Chemistry with permission Selecting the appropriate density function...
Tuesday, March 19, 2019

Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations

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Hendrik Jung, Roberto Covino, and Gerhard Hummer. arXiv: 1901.04595 Contributed by  Jesper Madsen Here, I highlight a recent preprint...
Wednesday, February 27, 2019

Ultra-large library docking for discovering new chemotypes

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Jiankun Lyu, Sheng Wang, Trent E. Balius, Isha Singh, Anat Levit, Yurii S. Moroz, Matthew J. O’Meara, Tao Che, Enkhjargal Algaa, Kateryna T...

Dodecaphenyltetracene

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Xiao, Y.; Mague, J. T.; Schmehl, R. H.; Haque, F. M.; Pascal Jr., R. A., Angew. Chem. Int. Ed . 2019, 58, 2831-2833 Contributed by Steven B...
Wednesday, January 30, 2019

Discovery of conical intersection mediated photochemistry with growing string methods

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Cody Aldaz, Joshua A. Kammeraad and Paul M. Zimmerman (2018) Highlighted by  Jan Jensen Photochemistry is becoming an increasing impo...
Saturday, January 26, 2019

Exceptionally Long C−C Single Bonds in Diamino-o-carborane as Induced by Negative Hyperconjugation

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Li, J.; Pang, R.; Li, Z.; Lai, G.; Xiao, X.-Q.; Müller, T., Angew. Chem. Int. Ed. 2019, 58, 1397-1401 Contributed by Steven Bacharach Repo...
Monday, January 21, 2019

Understanding Combustion of H/O Gases inside Nanobubbles Generated by Water Electrolysis Using Reactive Molecular Dynamic Simulations.

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S. Jain and L. Qiao, The Journal of Physical Chemistry A ,122, 5261 2018 Highlighted by Tina Mihm, Colleen Lasar, Matthew Emerson It ...