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.

Congratulations everyone!

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:

kitchin-2015-data-surfac-scien

A perspective on data sharing in surface science

kitchin-2016-autom-data

concept to automate data embedding in publications

Machine learning and molecular simulation:

boes-2016-neural-networ

Training neural networks with DFT for molecular simulations

Collaborations:

bligaard-2016-towar-bench

A perspective on benchmarking in catalysis

deshpande-2016-quant-uncer

Uncertainty in volcano relationships

calfa-2016-proper-predic

A machine learning approach to materials design

kitchin-2016-high-throug

A perspective on highthroughput methods in engineering

Accepted in 2016:

boes-2016-neural-networ-pdo

Neural networks for coverage dependent adsorption properties

xu-2017-first-princ

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.

Bibliography

• [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.

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.