UT theoretical chemistry code forum

Hi there!

With the current simulations going on do you guys expect to write a paper? Could you guys advance a little more about the theme? I really appreciate to read the papers you write. I've been a follower of the project since the beginning.

Carlos

Dear all,
I would like to know about this too.
I have seen a lot of publications in the website of the group (http://theory.cm.utexas.edu/henkelman/pubs/) but, is any of them obtained through BOINC?

Thanks,
Yacob

Hi Yacob, the recent papers which have used eon and the boinc resources are listed below. We have a new paper describing the EON code which we are almost ready to submit. - Graeme

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R. Terrell, M. Welborn, S. T. Chill, and G. Henkelman, Database of atomistic reaction mechanisms with application to kinetic Monte Carlo, J. Chem. Phys. 137, 014105 (2012).

L. Karssemeijer, A. Pedersen, H. Jónsson and H. Cuppen "Long-timescale Simulations of Diffusion in Molecular Solids" Phys. Chem. Chem. Phys. 10844, 14 (2012).

A. Pedersen, S. Hafstein and H. Jónsson "Efficient Sampling of Saddle Points with the Minimum-Mode Following Method", SIAM Journal on Scientific Computing, 32, 633 (2011).

A. Pedersen and H. Jónsson "Distributed Implementation of the Adaptive Kinetic Monte Carlo Method", Mathematics and Computers in Simulation; 80, 1487 (2010).

A. Pedersen, G Henkelman, J. Schiøtz, and H. Jónsson, Long time scale simulation of a grain boundary in copper, New J. Phys. 11, 073034 (2009).

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Thanks Graeme,
I took a look at the most recent of them. I am glad of reading it.
Thanks for the Acknowledgements! "for donations of computer time from participants of the EON distributed computing project"

Yacob