@article{gao-2018-model-pallad,
  author =       {Tianyu Gao and John R. Kitchin},
  title =        {Modeling Palladium Surfaces With Density Functional Theory,
                  Neural Networks and Molecular Dynamics},
  journal =      {Catalysis Today},
  year =         2018,
  doi =          {10.1016/j.cattod.2018.03.045},
  url =          {https://doi.org/10.1016/j.cattod.2018.03.045},
  DATE_ADDED =   {Sun Apr 1 18:47:55 2018},
}

@article{Thirumalai2018,
  author =       "Thirumalai, Hari and Kitchin, John R.",
  title =        "Investigating the Reactivity of Single Atom Alloys Using
                  Density Functional Theory",
  journal =      "Topics in Catalysis",
  year =         "2018",
  month =        "Jan",
  day =          "25",
  abstract =     "Single atom alloys are gaining importance as atom-efficient
                  catalysts which can be extremely selective and active towards
                  the formation of desired products. They possess such desirable
                  characteristics because of the presence of a highly reactive
                  single atom in a less reactive host surface. In this work, we
                  calculated the electronic structure of several representative
                  single atom alloys. We examined single atom alloys of gold,
                  silver and copper doped with single atoms of platinum,
                  palladium, iridium, rhodium and nickel in the context of the
                  d-band model of Hammer and N{\o}rskov. The reactivity of these
                  alloys was probed through the dissociation of water and nitric
                  oxide and the hydrogenation of acetylene to ethylene. We
                  observed that these alloys exhibit a sharp peak in their atom
                  projected d-band density of states, which we hypothesize could
                  be the cause of high surface reactivity. We found that the
                  d-band centers and d-band widths of these systems correlated
                  linearly as with other alloys, but that the energy of
                  adsorption of a hydrogen atom on these surfaces could not be
                  correlated with the d-band center, or the average reactivity
                  of the surface. Finally, the single atom alloys, with the
                  exception of copper--palladium showed good catalytic behavior
                  by activating the reactant molecules more strongly than the
                  bulk atom behavior and showing favorable reaction pathways on
                  the free energy diagrams for the reactions investigated.",
  issn =         "1572-9028",
  doi =          "10.1007/s11244-018-0899-0",
  url =          "https://doi.org/10.1007/s11244-018-0899-0"
}

@article{wang-2018-densit-funct,
  author =       {Chen Wang and Akshay Tharval and John R. Kitchin},
  title =        {A Density Functional Theory Parameterised Neural Network Model
                  of Zirconia},
  journal =      {Molecular Simulation},
  volume =       0,
  number =       0,
  pages =        {1-8},
  year =         2018,
  doi =          {10.1080/08927022.2017.1420185},
  url =          {https://doi.org/10.1080/08927022.2017.1420185},
  eprint =       { https://doi.org/10.1080/08927022.2017.1420185 },
  publisher =    {Taylor \& Francis},
}

@article{saravanan-2017-alchem-predic,
  title =        {Alchemical Predictions for Computational Catalysis: Potential
                  and Limitations},
  year =         2017,
  Author =       {Saravanan, Karthikeyan and Kitchin, John R. and von
                  Lilienfeld, O. Anatole and Keith, John A.},
  Bdsk-Url-1 =   {https://doi.org/10.1021/acs.jpclett.7b01974},
  Doi =          {10.1021/acs.jpclett.7b01974},
  Eprint =       {https://doi.org/10.1021/acs.jpclett.7b01974},
  Journal =      {The Journal of Physical Chemistry Letters},
  Note =         {PMID: 28938798},
  Number =       {ja},
  Pages =        {null},
  Url =          {https://doi.org/10.1021/acs.jpclett.7b01974},
  Volume =       0,
}

@article{larsen-2017-atomic-simul,
  author =       {Ask Hjorth Larsen and Jens J{\o}rgen Mortensen and Jakob
                  Blomqvist and Ivano E Castelli and Rune Christensen and
                  Marcin Dułak and Jesper Friis and Michael N Groves and
                  Bj{\o}rk Hammer and Cory Hargus and Eric D Hermes and Paul C
                  Jennings and Peter Bjerre Jensen and James Kermode and John
                  R Kitchin and Esben Leonhard Kolsbjerg and Joseph Kubal and
                  Kristen Kaasbjerg and Steen Lysgaard and J{\'o}n Bergmann
                  Maronsson and Tristan Maxson and Thomas Olsen and Lars
                  Pastewka and Andrew Peterson and Carsten Rostgaard and Jakob
                  Schi{\o}tz and Ole Sch{\"u}tt and Mikkel Strange and Kristian
                  S Thygesen and Tejs Vegge and Lasse Vilhelmsen and Michael
                  Walter and Zhenhua Zeng and Karsten W Jacobsen},
  title =        {The Atomic Simulation Environment-A Python Library for Working
                  With Atoms},
  journal =      {Journal of Physics: Condensed Matter},
  volume =       29,
  number =       27,
  pages =        273002,
  year =         2017,
  url =          {http://stacks.iop.org/0953-8984/29/i=27/a=273002},
  abstract =     {The atomic simulation environment (ASE) is a software package
                  written in the Python programming language with the aim of
                  setting up, steering, and analyzing atomistic simulations. In
                  ASE, tasks are fully scripted in Python. The powerful syntax
                  of Python combined with the NumPy array library make it
                  possible to perform very complex simulation tasks. For
                  example, a sequence of calculations may be performed with the
                  use of a simple 'for-loop' construction. Calculations of
                  energy, forces, stresses and other quantities are performed
                  through interfaces to many external electronic structure codes
                  or force fields using a uniform interface. On top of this
                  calculator interface, ASE provides modules for performing many
                  standard simulation tasks such as structure optimization,
                  molecular dynamics, handling of constraints and performing
                  nudged elastic band calculations.},
}