The Kitchin Research Group

"Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites" J. Phys. Chem. C, Article ASAP DOI: 10.1021/jp507957n

Check out the amazing supporting information file: http://pubs.acs.org/doi/suppl/10.1021/jp507957n It has embedded data files and code in it for reproducing the results in the manuscript.

Congratulations Matt!

@article{curnan-2014-effec-concen,
  author =       {Curnan, Matthew T. and Kitchin, John R.},
  title =        {Effects of Concentration, Crystal Structure,
                  Magnetism, and Electronic Structure Method on
                  First-Principles Oxygen Vacancy Formation Energy
                  Trends in Perovskites},
  journal =      {The Journal of Physical Chemistry C},
  volume =       0,
  number =       0,
  pages =        {null},
  year =         2014,
  doi =          {10.1021/jp507957n},
  url =          { https://doi.org/10.1021/jp507957n },
  eprint =       { https://doi.org/10.1021/jp507957n },
}

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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"Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals"

Zhongnan Xu and John R. Kitchin J. Phys. Chem. C, Just Accepted Manuscript DOI: 10.1021/jp508805h Publication Date (Web): October 14, 2014 Copyright © 2014 American Chemical Society

@article{xu-2014-probin-cover,
  author =       {Zhongnan Xu and John R. Kitchin},
  title =        {Probing the Coverage Dependence of Site and
                  Adsorbate Configurational Correlations on (111)
                  Surfaces of Late Transition Metals},
  journal =      {J. Phys. Chem. C},
  volume =       {118},
  number =       {44},
  pages =        {25597–25602},
  year =         2014,
  doi =          {10.1021/jp508805h},
  url =          {https://doi.org/10.1021/jp508805h},
}

https://doi.org/10.1021/jp508805h

Congratulations Zhongnan!

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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Org-mode version = 8.2.7c

http://www.cmu.edu/proseed/awards-recipients/

This grant will support "Reproducible Research: Computing in Science and Engineering" - Developing a new undergraduate course that integrates professional tools so engineering students can learn and practice modern methods of reproducible research. (John Kitchin)

This will be a project that integrates emacs, org-mode and computing into the creation of literate technical documents.

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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Org-mode version = 8.2.6

Electrocatalytic Oxygen Evolution with an Immobilized TAML Activator

Ethan L. Demeter, Shayna L. Hilburg, Newell R. Washburn, Terrence J. Collins, and John R. Kitchin

Iron complexes of tetra-amido macrocyclic ligands are important members of the suite of oxidation catalysts known as TAML activators. TAML activators are known to be fast homogeneous water oxidation (WO) catalysts, producing oxygen in the presence of chemical oxidants, e.g., ceric ammonium nitrate. These homogeneous systems exhibited low turnover numbers (TONs). Here we demonstrate immobilization on glassy carbon and carbon paper in an ink composed of the prototype TAML activator, carbon black, and Nafion and the subsequent use of this composition in heterogeneous electrocatalytic WO. The immobilized TAML system is shown to readily produce O2 with much higher TONs than the homogeneous predecessors.

http://pubs.acs.org/doi/full/10.1021/ja5015986

Congratulations Ethan!

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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Org-mode version = 8.2.5h

This fellowship was established with the generous donation of Dr. H. William and Ruth Prengle to provide tuition for graduate students with outstanding academic records.

Congratulations Mehak!

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

org-mode source

Org-mode version = 8.2.5h