New publication in International Journal of Quantum Chemistry

Posted March 03, 2016 at 01:48 PM | categories: publication, news | tags:

Updated March 03, 2016 at 01:58 PM

It is well known that DFT calculations are expensive, which limits the size of the calculations that can be performed, the number of them that can be performed, and their use in simulation methods such as molecular dynamics. Molecular potentials are more suitable for these types of simulations, but they must be parameterized by some means. In this paper, we use a database of DFT calculations to train ReaxFF and a neural network potential. We compare and contrast these potentials with respect to their accuracy, trainability, and speed of calculation with application to properties of Au bulk, cluster and surface properties. There are clear tradeoffs with these two approaches, but both have advantages for different purposes. Congratulations Jake and Mitch! See the paper here: https://doi.org/10.1002/qua.25115 . 

@article {boes-2016-neural-reaxf,
  author =       {Boes, Jacob R. and Groenenboom, Mitchell C. and Keith, John A.
                  and Kitchin, John R.},
  title =        {Neural network and ReaxFF comparison for Au properties},
  journal =      {International Journal of Quantum Chemistry},
  issn =         {1097-461X},
  url =          {https://doi.org/10.1002/qua.25115},
  doi =          {10.1002/qua.25115},
  pages =        {n/a--n/a},
  keywords =     {Kohn-Sham density functional theory, neural networks, reactive
                  force fields, potential energy surfaces, machine learning},
  year =         2016,
}

Copyright (C) 2016 by John Kitchin. See the License for information about copying.

org-mode source

Org-mode version = 8.2.10

Discuss on Twitter
Discuss on Twitter

Zhongnan Xu successfully defended his PhD

Posted February 17, 2016 at 01:16 PM | categories: news | tags:

Updated February 17, 2016 at 01:42 PM

Zhongnan successfully defended his PhD dissertation yesterday!

Title: Towards Accurate Predictions and Mechanistic Understanding of the Catalytic Activity of Transition Metal Oxides.

Committee Members: Professor John Kitchin (chair), Professor Andrew Gellman, Professor Erik Ydstie, Professor Paul Salvador

Congratulations!

Copyright (C) 2016 by John Kitchin. See the License for information about copying.

org-mode source

Org-mode version = 8.2.10

Discuss on Twitter

2015 in a nutshell for the Kitchin Research Group

Posted December 26, 2015 at 08:09 AM | categories: news | tags:

Updated December 26, 2015 at 08:20 AM

2015 was a busy, productive year for the Kitchin Research group. Here are a few of the highlights!

1 org-ref made it to Melpa

At long last org-ref has made it onto Melpa ! This makes it easy to install for many people. There are (as of this writing) 17 contributors to org-ref, with 677 commits to the repo . Thanks everyone who has reported issues, feature requests, etc. With your help we will make this the best way to write technical papers there is!

2 Student accomplishments

Congratulations to these students who completed their degrees! They do a lot of the hard work in the group, so also, many thanks to them!

Matt Curnan completed his PhD.

Siddharth Deshpande, Hari Thirumalai, Zhaofeng Chen, John Michael and Mehak Chawla completed their M.S. degrees.

Hari will be joining Lars Grabow at the University of Houston for a PhD program.

Nitish Govindarajan (MS 2014) will be leaving Bloom Energy to join the Van't Hoff Institute of Molecular Science (University of Amsterdam) to work on his PhD with funding from the Shell-Computational Sciences for Energy Research program.

Wenqin You (MS 2014) joined the PhD program in the Chemical Engineering Department at Georgia Tech.

John Michael has accepted a position with Eastern Research Group.

We already miss everyone who is leaving. Luckily, six new MS students are joining the group! Welcome to Chen Wang, Akshay Tharval, Teng Ma, Feiyang Geng, Devon Walker, and Tianyu Gao. We will also welcome a new PhD student Elif Erdinc who will be joining us in early 2016.

We also welcomed Kenate Nemera as a visiting Fulbright Scholar from Ethiopia to our group this past year.

3 Publications

We had a great year in publications. We have 5 out for review now, so next year will probably be good too!

Here are this year's papers. These were all written in org-mode!

Metal oxide papers

Oxygen evolution electrocatalysis:

Data sharing papers:

Alloy catalysis/surface science papers:

CO2 capture:

These were collaborative papers, they were not written in org-mode.

Bibliography

Our citation count has continued to rise!

Figure 1: Citation metrics for the Kitchin Research group.

This remarkable paper norskov-2004-origin has a total number of citations that exceeded 1000 this past year!

4 Social media

We had about 94 blog posts this past year. Traffic to our blog did not grow much this year, but it is a little higher than last year.

Figure 2: Web traffic to http://kitchingroup.cheme.cmu.edu for 2015.

5 Outlook for 2016

I am planning to continue promoting Emacs + org-mode for technical writing. org-ref is pretty good, and I expect to do mostly do some polishing on it. I will probably try to formalize ox-manuscript, which we use to create our scientific manuscripts. I will also try to formalize org-citeproc, which will let us use citations in non-LaTeX exports.

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

org-mode source

Org-mode version = 8.2.10

Discuss on Twitter

New publication in Surface Science

Posted November 17, 2015 at 08:44 PM | categories: publication, news | tags:

Updated November 20, 2015 at 07:32 PM

Some time ago we published this paper on the coverage dependence of the adsorption energies of atomic adsorbates on different sites xu-2014-probin-cover. One of the concerns in that work was whether van der Waal forces were significant for some adsorbates. Well, now we have addressed that concern in a new paper in Surface Science! In this new work we use the BEEF functional to simultaneously access the impact of van der Waal forces on the adsorption energy trends, as well as do some error analysis on the significance of the coverage dependence. I won't ruin the surprise too much; the good news is that yes van der Waals do influence adsorption of atomic adsorbates on metal surfaces, but the trends are mostly the same! See the paper for more details. Congratulations Hari! 

@article{thirumalai-2015-pt-pd,
  author =       "Hari Thirumalai and John R. Kitchin",
  title =        {The Role of Vdw Interactions in Coverage Dependent Adsorption
                  Energies of Atomic Adsorbates on Pt(111) and Pd(111)},
  journal =      "Surface Science ",
  pages =        " - ",
  year =         2015,
  doi =          {10.1016/j.susc.2015.10.001},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0039602815003052",
  issn =         "0039-6028",
}

See it here: http://www.sciencedirect.com/science/article/pii/S0039602815003052

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

org-mode source

Org-mode version = 8.2.10

Discuss on Twitter
« Previous Page -- Next Page »