New publication in AICHE J.

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This paper uses a kernel regression method trained on a large set of DFT calculations from the Materials Project to design new materials. A notable feature of this approach is it opens the door to inverse design, since the mathematical form of the regression is accessible. In the paper we predict electronic properties and elastic constants for a large number of metal oxides. Congratulations Bruno for this work!

See the paper here: http://onlinelibrary.wiley.com/doi/10.1002/aic.15251/full

@article {AIC:AIC15251,
  author =       {Calfa, Bruno A. and Kitchin, John R.},
  title =        {Property prediction of crystalline solids from composition and
                  crystal structure},
  journal =      {AIChE Journal},
  issn =         {1547-5905},
  url =          {http://dx.doi.org/10.1002/aic.15251},
  doi =          {10.1002/aic.15251},
  pages =        {n/a--n/a},
  keywords =     {crystal property prediction, data analytics, kernel
                  regression, crystal composition and structure, exhaustive
                  enumeration algorithm},
  year =         {2016},
}

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

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New publication in International Journal of Quantum Chemistry

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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: http://dx.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 =          {http://dx.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.

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New publication in Surface Science

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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.

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New Publication in International Journal of Greenhouse Gas Control

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We have published a new paper on CO2 capture in aqueous amino acid solvents! In this collaborative effort with the Anna Research group and NETL, we show that potassium lysinate solvents show potential for CO2 capture applications using a microfluidic characterization device and a continuously stirred tank reactor. We also examined the aqueous potassium salts of glycine, taurine and proline. Raman spectroscopy was used to characterize the speciation of CO2 in the solvent. Congratulations Alex!

@article{hallenbeck-2015-compar-co2,
  author =       "Alexander P. Hallenbeck and Adefemi Egbebi and Kevin P. Resnik
                  and David Hopkinson and Shelley L. Anna and John R. Kitchin",
  title =        {Comparative Microfluidic Screening of Amino Acid Salt
                  Solutions for Post-Combustion \ce{CO2} Capture},
  journal =      "International Journal of Greenhouse Gas Control ",
  volume =       43,
  pages =        "189 - 197",
  year =         2015,
  doi =          {10.1016/j.ijggc.2015.10.026},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S1750583615301134",
  issn =         "1750-5836",
}

See it here: http://www.sciencedirect.com/science/article/pii/S1750583615301134

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

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Publication in PCCP on oxide polymorph reactivty

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We have a new publication in Phys. Chem. Chem. Phys. on the reactivity of different oxide polymorphs. In this work we examine the reactivity of some common BO2 oxide polymorphs for Ru, Rh, Pt and Ir oxides. These are all normally rutile formers, but it may be possible to synthesize them in other polymorphs as epitaxial films, or under pressure. We examined how the reactivity of the polymorphs would differ from that of the most stable phase, and the impact of those changes on the oxygen evolution reaction. We predict that the reactivity may be improved in some cases. Congratulations Zhongnan!

http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04840K#!divAbstract

@article{xu-2015-tunin-oxide,
  author =       "Xu, Zhongnan and Kitchin, John R",
  title =        {Tuning Oxide Activity Through Modification of the Crystal and
                  Electronic Structure: From Strain To Potential Polymorphs},
  journal =      "Phys. Chem. Chem. Phys.",
  year =         2015,
  doi =          "10.1039/C5CP04840K",
  url =          "http://dx.doi.org/10.1039/C5CP04840K",
  publisher =    "The Royal Society of Chemistry",
  abstract =     "Discovering new materials with tailored chemical properties is
                  vital for advancing key technologies in catalysis and energy
                  conversion. One strategy is the modification of a material{'}s
                  crystal structure{,} and new methods allow for the synthesis
                  and stabilization of potential materials in a range of crystal
                  polymorph structures. We assess the potential reactivity of
                  four metastable oxide polymorphs of MO2 (M=Ru{,} Rh{,} Pt{,}
                  Ir) transition metal oxides. In spite of the similar local
                  geometry and coordination between atoms in the metastable
                  polymorphic and stable rutile structure{,} we find that
                  polymorph reactivities cannot be explained by strain alone and
                  offer tunable reactivity and increased stability.
                  Atom-projected density of states reveals that the unique
                  reactivity of polymorphs are caused by a redistribution of
                  energy levels of the t2g-states. This structure-activity
                  relationship is induced by slight distortions to the M-O bonds
                  in polymorphic structures and is unattainable by strain. We
                  predict columbite IrO2 to be more active than rutile IrO2 for
                  oxygen evolution",
}

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

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