Table of Contents
2016 was another good year for the Kitchin Research Group. Here are a few highlights.
1 Student accomplishments
Elif Erdinc joined the group to work on her PhD in CO2 capture.
Sanjna Bhartiya and Jean Haddad joined the group as undergraduate researchers.
Zhongnan Xu and Alex Hallenbeck completed their PhDs and graduated. Zhongnan is doing postdoctoral work with Dane Morgan at the University of Wisconsin.
Chen Wang, Akshay Tharval, Teng Ma, Feiyang Geng, Devon Walker, and Tianyu Gao completed their MS degrees and have graduated.
2016 was a moderate year for publications for us. We currently have five manuscripts under review. Here are the papers published in 2016.
Papers on org-mode and publishing:
- A perspective on data sharing in surface science
- concept to automate data embedding in publications
Machine learning and molecular simulation:
- Training neural networks with DFT for molecular simulations
- A perspective on benchmarking in catalysis
- Uncertainty in volcano relationships
- A machine learning approach to materials design
- A perspective on highthroughput methods in engineering
Accepted in 2016:
- Neural networks for coverage dependent adsorption properties
- Predictions of epitaxial stabilization of oxide films
For the first year, it looks like we got fewer citations than the previous year. I am not sure what that means.
- [kitchin-2015-data-surfac-scien] "John Kitchin", Data Sharing in Surface Science, "Surface Science ", 647, 103-107 (2016). link. doi.
- [kitchin-2016-autom-data] "Kitchin, Van Gulick & Zilinski, Automating Data Sharing Through Authoring Tools, "International Journal on Digital Libraries", , 1-6 (2016). link. doi.
- [boes-2016-neural-networ] Jacob Boes, Mitchell Groenenboom, John Keith, & John Kitchin, Neural Network and Reaxff Comparison for Au Properties, Int. J. Quantum Chem., 116(13), 979-987 (2016). link. doi.
- [bligaard-2016-towar-bench] Thomas Bligaard, Morris Bullock, Charles Campbell, , Jingguang Chen, Bruce Gates, Raymond Gorte, , Christopher Jones, William Jones, John, Kitchin & Susannah Scott, Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities, ACS Catalysis, 6(4), 2590-2602 (2016). link. doi.
- [deshpande-2016-quant-uncer] Siddharth Deshpande, John Kitchin, Venkatasubramanian & Viswanathan, Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction, ACS Catalysis, 6(8), 5251-5259 (2016). link. doi.
- [calfa-2016-proper-predic] Bruno Calfa & John Kitchin, Property Prediction of Crystalline Solids From Composition and Crystal Structure, AIChE Journal, 62(8), 2605-2613 (2016). link. doi.
- [kitchin-2016-high-throug] Kitchin & Gellman, High-Throughput Methods Using Composition and Structure Spread Libraries, AIChE Journal, 62(11), 3826-3835 (2016). link. doi.
- [boes-2016-neural-networ-pdo] Jacob Boes & John Kitchin, Neural Network Predictions of Oxygen Interactions on a Dynamic Pd Surface, Molecular Simulation, , (Accepted 12/2016). doi.
- [xu-2017-first-princ] Xu, Salvador & Kitchin, First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: \ceTiO2 on \ce(Sr,Ba)TiO3, ACS Applied Materials & Interfaces, 0(ja), null (2017). link. doi.
3 Emacs and org-mode
We have continued to develop Emacs and org-mode into a fantastic scientific writing tool. scimax (https://github.com/jkitchin/scimax) replaced jmax as our emacs starterkit.
org-ref (https://github.com/jkitchin/org-ref) has been downloaded more than 10,000 times now from MELPA! I helped rewrite the link code for org-mode version 9 to make it easier to do some things we invented in org-ref (custom colored links, link keymaps, etc…). org-mode 9 is out now, and our standard. org-ref continues to get better.
We released ox-clip (https://melpa.org/#/ox-clip) which lets you copy formatted org-mode into applications like MS Word.
This year I hope to focus on integrating org-mode files with a backend database to make searching more powerful and to make it easier to create novel agendas. Another goal is figuring how to get human-readable, semantically marked up data in scientific documents. Finally, I hope to make some progress in developing interactive tutorials to help people learn how to use scimax.
We rewrote the Python library for Vasp in ASE (https://github.com/jkitchin/vasp) and updated dft-book to use it. This new version is ase-compliant, and allows a more functional style of scripting with integration to the queue system.
5 Social media
It was a busy year for me on https://github.com/jkitchin. We use github for everything from software development to scientific paper writing.
Wow, over 100,000 minutes of watch time on our videos in 2016! Check out our channel: https://www.youtube.com/channel/UCQp2VLAOlvq142YN3JO3y8w if you have not already.
Here are the most popular videos of 2016:
5.3 DONE kitchingroup.cheme.cmu.edu
Our research blog (this one) continues to grow bit by bit. We only had about 58 blog posts in 2016. For the first time it got slightly more pageviews than matlab.cheme.cmu.edu. That is pretty amazing since I have not added anything to matlab.cheme.cmu.edu since the summer of 2013!
Google analytics on kitchingroup.cheme.cmu.edu for 2016.
Google analytics on matlab.cheme.cmu.edu for 2016.
Copyright (C) 2017 by John Kitchin. See the License for information about copying.
Org-mode version = 9.0