2014 Kitchin Research Group in a nutshell

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It was a good year for the Kitchin Research Group. Here are a few of our main accomplishments for the year.

1 Student accomplishments

Students are the backbone of our group. Steve Illes, Wenqin You, Meiheng Lu, and Nitish Govindarajan finished their MS degrees! Congratulations!

Mehak Chawla and John Michael both passed their PhD qualifying exams. Congratulations!

Prateek Mehta joined Bill Schneider's group at Notre Dame for his PhD!

Four new M.S. students have joined our group: Hari Thirumalai, Venkatesh Naik, Zhaofeng Chen, and Siddharth Deshpande. Welcome!

2 Publications

It looks like seven publications this year. We have 5 out for review right now, so next year looks like a good one! Almost all of these were written in org-mode, with amazing, reproducible supporting information documents. Many thanks to my students, and co-authors.

Jacob Boes, Gamze Gumuslu, James Miller, Andrew Gellman, John Kitchin, Estimating bulk composition dependent H2 adsorption energies on CuxPd1-x alloy (111) surfaces, accepted in ACS Catalysis (Dec. 2014) https://doi.org/10.1021/cs501585k .

Matthew T. Curnan and John R. Kitchin, Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites, J. Phys. Chem. C., https://doi.org/10.1021/jp507957n .

Zhongnan Xu and John R. Kitchin, Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals, J. Phys. Chem. C., https://doi.org/10.1021/jp508805h .

Ethan L. Demeter , Shayna L. Hilburg , Newell R. Washburn , Terrence J. Collins , and John R. Kitchin, Electrocatalytic Oxygen Evolution with an Immobilized TAML Activator, Journal of the American Chemical Society, 136(15) 5603-5606 (2014). https://doi.org/10.1021/ja5015986

Robert L. Thompson, Wei Shi, Erik Albenze, Victor A. Kusuma, David Hopkinson, Krishnan Damodaran, Anita S. Lee, John R. Kitchin, David R. Luebke and Hunaid Nulwala, Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquids, RSC Advances, 4 (25), 12748-12755 (2014). https://doi.org/10.1039/C3RA47097K .

Mehta, Prateek; Salvador, Paul; Kitchin, John, Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates", ACS Applied Materials and Interfaces, 6(5), 3630-3639 (2014). http://pubs.acs.org/doi/full/10.1021/am4059149 .

Zhongnan Xu and John R Kitchin, Relating the Electronic Structure and Reactivity of the 3d Transition Metal Monoxide Surfaces, Catalysis Communications, 52, 60-64 (2014), https://doi.org/10.1016/j.catcom.2013.10.028 .

Our citations continue to grow:

3 Presentations

We did not travel as much this year as we have in the past. Here is where we did go.

John Kitchin, "The next evolution in water oxidation", Department of Materials Science, Duke University, March 2014.

John Kitchin, A success story in using Python in a graduate chemical engineering course, SciPy 2014, June 2014. https://www.youtube.com/watch?v=IsSMs-4GlT8

John Kitchin, Jacob Boes, Gamze Gumuslu, James Miller, Andrew Gellman, "Bulk Composition Dependent H2 Dissociative Adsorption Energies on CuxPd1-x Alloy Surfaces" Department of Energy - Basic Energy Science - Catalysis Program meeting, July 2014.

John Kitchin, Jacob Boes, Gamze Gumuslu, James Miller, Andrew Gellman, "Bulk Composition Dependent H2 Dissociative Adsorption Energies on CuxPd1-x Alloy Surfaces", U. Missouri, Department of Chemical Engineering, September 2014.

Wenqin You, Hari C. Mantripragada, Edward S. Rubin and John Kitchin, Post-combustion CO2 Capture Using Metal Organic Frameworks-Thermodynamic Analysis, Pittsburgh Coal Conference, October 2014.

Jacob R. Boes and John R. Kitchin, Estimating Bulk Composition Dependent H2 Dissociative Adsorption Energies on CuxPd1-x Alloy (111) Surfaces, AICHE Atlanta, Nov 2014.

Zhongnan Xu and John R. Kitchin, Coverage-Dependent Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals, AICHE Atlanta, Nov 2014.

Matthew Curnan and John R. Kitchin, Prediction of Phase Stability and Transition Pressures in BO2 (B = Ti, V, Ru, Ir) Polymorphs Using DFT+U and Self-Consistent Linear Response Theory, AICHE Atlanta, Nov 2014.

4 Teaching

This year I taught a core course in reaction engineering from Emacs with Python and Emacs! I now teach two classes from Emacs: a graduate elective in molecular simulation (which I am teaching again this year), and a core MS course in reaction engineering.

5 Recognitions

Professor Kitchin was awarded the Philip L. Dowd Fellowship Award in recognition of his work in integrating org-mode into education (link) .

Mehak Chawla was awarded a Prengle Fellowship (link ).

Jacob Boes was awarded a Bertucci fellowship!

6 Software development

The most significant developments from our group this year were jmax , an emacs starter-kit I developed, and org-ref , a bibliography/citation tool for scientific publications in org-mode. It is amazing. These can be found at http://github.com/jkitchin/jmax and http://github.com/jkitchin/org-ref .

Python Computations in science and engineering reached a higher level of maturity: http://github.com/jkitchin/pycse . We used this in my reaction engineering course quite a bit.

Zhongnan put his ase interface to Quantum Espresso here: https://github.com/zhongnanxu/espresso

7 Social media

It looks like we had about 117 blog entries in 2014. The Kitchin Group blog has been growing in popularity:

8 What's next in 2015?

We will continue developing jmax into the finest scientific publishing tool there ever was.

We will write a lot of papers with jmax. I predict we write more than ten papers next year. That will be a group record.

More good things to come! Stay tuned!

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

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