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332 lines
13 KiB
332 lines
13 KiB
@book{Dominik201408,
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keywords = {org-mode},
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url = {http://amazon.com/o/ASIN/9881327709/},
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isbn = 9789881327703,
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year = 2014,
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publisher = {Samurai Media Limited},
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author = {Carsten Dominik},
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title = {The Org Mode 8 Reference Manual - Organize your life with GNU
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Emacs},
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}
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@article{xu-2015-relat-between,
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title = {Relationships Between the Surface Electronic and Chemical
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Properties of Doped 4d and 5d Late Transition Metal Dioxides},
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eid = 104703,
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url =
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"http://scitation.aip.org/content/aip/journal/jcp/142/10/10.1063/1.4914093",
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doi = {10.1063/1.4914093},
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year = 2015,
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pages = 104703,
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number = 10,
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volume = 142,
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journal = "The Journal of Chemical Physics",
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keywords = {DESC0004031, early-career, orgmode},
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author = "Xu, Zhongnan and Kitchin, John R.",
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}
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@article{xu-2015-linear-respon,
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title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
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Evolution Activity of Transition Metal Rutile Dioxides},
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eprint = { http://dx.doi.org/10.1021/jp511426q },
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url = { http://dx.doi.org/10.1021/jp511426q },
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doi = {10.1021/jp511426q},
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year = 2015,
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pages = {4827-4833},
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number = 9,
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volume = 119,
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journal = {The Journal of Physical Chemistry C},
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keywords = {DESC0004031, early-career, orgmode, },
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author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
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}
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@article{boes-2015-suppor-infor,
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title = {Supporting Information: Estimating Bulk-Composition-Dependent
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\ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111)
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Surfaces},
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url =
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{http://pubs.acs.org/doi/suppl/10.1021/cs501585k/suppl_file/cs501585k_si_001.pdf},
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doi = {10.1021/cs501585k},
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year = 2015,
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pages = {1020-1026},
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volume = 5,
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journal = {ACS Catalysis},
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keywords = {orgmode},
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author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
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J. Gellman and John R. Kitchin},
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}
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@article{boes-2015-estim-bulk,
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title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption
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Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces},
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url = {http://dx.doi.org/10.1021/cs501585k},
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doi = {10.1021/cs501585k},
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year = 2015,
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pages = {1020-1026},
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volume = 5,
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keywords = {orgmode},
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journal = {ACS Catalysis},
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author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
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J. Gellman and John R. Kitchin},
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}
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@article{curnan-2014-effec-concen,
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title = {Effects of Concentration, Crystal Structure, Magnetism, and
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Electronic Structure Method on First-Principles Oxygen Vacancy
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Formation Energy Trends in Perovskites},
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eprint = { http://dx.doi.org/10.1021/jp507957n },
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url = {http://dx.doi.org/10.1021/jp507957n},
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doi = {10.1021/jp507957n},
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year = 2014,
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pages = {28776-28790},
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number = 49,
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volume = 118,
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journal = {The Journal of Physical Chemistry C},
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keywords = {orgmode, },
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author = {Curnan, Matthew T. and Kitchin, John R.},
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}
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@article{miller-2014-simul-temper,
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title = {Simulating Temperature Programmed Desorption of Oxygen on
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{P}t(111) Using {DFT} Derived Coverage Dependent Desorption
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Barriers},
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url = {http://dx.doi.org/10.1007/s11244-013-0166-3},
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doi = {10.1007/s11244-013-0166-3},
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year = 2014,
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pages = {106-117},
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number = {1-4},
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volume = 57,
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journal = {Topics in Catalysis},
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keywords = {DESC0004031, early-career, orgmode, },
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author = {Spencer D. Miller and Vladimir V. Pushkarev and Andrew
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J. Gellman and John R. Kitchin},
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}
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@article{xu-2014-probin-cover,
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title = {Probing the Coverage Dependence of Site and Adsorbate
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Configurational Correlations on (111) Surfaces of Late
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Transition Metals},
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url = {http://dx.doi.org/10.1021/jp508805h},
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doi = {10.1021/jp508805h},
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year = 2014,
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pages = {25597-25602},
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number = 44,
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volume = 118,
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journal = {J. Phys. Chem. C},
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keywords = {DESC0004031, early-career, orgmode, },
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author = {Zhongnan Xu and John R. Kitchin},
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}
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@article{xu-2014-relat-elect,
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title = {Relating the Electronic Structure and Reactivity of the 3d
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Transition Metal Monoxide Surfaces},
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abstract = "Abstract We performed a series of density functional theory
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calculations of dissociative oxygen adsorption on fcc metals
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and their corresponding rocksalt monoxides to elucidate the
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relationship between the oxide electronic structure and its
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corresponding reactivity. We decomposed the dissociative
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adsorption energy of oxygen on an oxide surface into a sum of
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the adsorption energy on the metal and a change in adsorption
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energy caused by both expanding and oxidizing the lattice. We
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were able to identify the key features of the electronic
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structure that explains the trends in adsorption energies on
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3d transition metal monoxide surfaces. ",
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issn = "1566-7367",
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url = {http://dx.doi.org/10.1016/j.catcom.2013.10.028},
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doi = {10.1016/j.catcom.2013.10.028},
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year = 2014,
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pages = {60-64},
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volume = 52,
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journal = {Catalysis Communications},
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keywords = {DESC0004031, early-career, orgmode, },
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author = {Zhongnan Xu and John R. Kitchin},
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}
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@article{mehta-2014-ident-poten,
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title = {Identifying Potential \ce{BO2} Oxide Polymorphs for Epitaxial
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Growth Candidates},
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eprint = {http://pubs.acs.org/doi/pdf/10.1021/am4059149},
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url = {http://dx.doi.org/10.1021/am4059149},
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doi = {10.1021/am4059149},
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year = 2014,
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pages = {3630-3639},
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number = 5,
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volume = 6,
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journal = {ACS Appl. Mater. Interfaces},
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keywords = {orgmode, },
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author = {Prateek Mehta and Paul A. Salvador and John R. Kitchin},
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}
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@article{hallenbeck-2013-effec,
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title = {Effects of \ce{O_2} and \ce{SO_2} on the Capture Capacity of a
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Primary-Amine Based Polymeric \ce{CO_2} Sorbent},
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eprint = "http://pubs.acs.org/doi/pdf/10.1021/ie400582a",
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url = "http://pubs.acs.org/doi/abs/10.1021/ie400582a",
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doi = "10.1021/ie400582a",
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year = 2013,
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pages = "10788-10794",
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journal = "Industrial \& Engineering Chemistry Research",
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keywords = {RUA, orgmode},
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author = "Hallenbeck, Alexander P. and Kitchin, John R.",
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}
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@article{kitchin-2016-autom-data,
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abstract = "In the current scientific publishing landscape, there is a
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need for an authoring workflow that easily integrates data and
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code into manuscripts and that enables the data and code to be
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published in reusable form. Automated embedding of data and
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code into published output will enable superior communication
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and data archiving. In this work, we demonstrate a proof of
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concept for a workflow, org-mode, which successfully provides
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this authoring capability and workflow integration. We
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illustrate this concept in a series of examples for potential
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uses of this workflow. First, we use data on citation counts
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to compute the h-index of an author, and show two code
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examples for calculating the h-index. The source for each
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example is automatically embedded in the PDF during the export
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of the document. We demonstrate how data can be embedded in
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image files, which themselves are embedded in the document.
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Finally, metadata about the embedded files can be
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automatically included in the exported PDF, and accessed by
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computer programs. In our customized export, we embedded
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metadata about the attached files in the PDF in an Info field.
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A computer program could parse this output to get a list of
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embedded files and carry out analyses on them. Authoring tools
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such as Emacs + org-mode can greatly facilitate the
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integration of data and code into technical writing. These
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tools can also automate the embedding of data into document
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formats intended for consumption.",
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author = "Kitchin, John R. and Van Gulick, Ana E. and Zilinski, Lisa D.",
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keywords = {orgmode},
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doi = "10.1007/s00799-016-0173-7",
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issn = "1432-1300",
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journal = "International Journal on Digital Libraries",
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pages = "1--6",
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title = {Automating Data Sharing Through Authoring Tools},
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url = "http://dx.doi.org/10.1007/s00799-016-0173-7",
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year = 2016,
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}
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@article{kitchin-2015-data-surfac-scien,
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author = "John R. Kitchin",
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title = {Data Sharing in Surface Science},
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journal = "Surface Science ",
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volume = {647},
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pages = {103-107},
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year = 2015,
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doi = {10.1016/j.susc.2015.05.007},
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url =
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"http://www.sciencedirect.com/science/article/pii/S0039602815001326",
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issn = "0039-6028",
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keywords = {DESC0004031, early-career, orgmode, Data sharing },
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}
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@article{kitchin-2015-examp,
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author = {Kitchin, John R.},
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title = {Examples of Effective Data Sharing in Scientific Publishing},
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journal = {ACS Catalysis},
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volume = {5},
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number = {6},
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pages = {3894-3899},
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year = 2015,
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doi = {10.1021/acscatal.5b00538},
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url = { http://dx.doi.org/10.1021/acscatal.5b00538 },
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keywords = {DESC0004031, early-career, orgmode, Data sharing },
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eprint = { http://dx.doi.org/10.1021/acscatal.5b00538 },
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}
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@online{jkitchin76:online,
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title = {jkitchin/org-ref: org-mode modules for citations,
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cross-references, bibliographies in org-mode and useful bibtex
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tools to go with it.},
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url = {https://github.com/jkitchin/org-ref},
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urldate = {12/04/2016}
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}
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@book{chen-2006-handb-data-visual,
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author = {Hrsg. Chun-houh Chen ; Hrsg. Wolfgang H{\"a}rdle ; Hrsg.
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Antony Unwin},
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title = {Handbook of Data Visualization},
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year = 2006,
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publisher = {Springer Berlin},
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url = {http://www.worldcat.org/oclc/150289486?referer=xid},
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city = {Berlin},
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ed = {1. Ed.},
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form = {BA},
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isbn = 9783540330363,
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lang = {eng},
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lccn = 2007931825,
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oclcnum = {150289486 214357554 232302403 314615038 474712418 494787249
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645208009 743424036 751135412 76799021 804152581 849253364
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873514520 612218650},
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}
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@article{geng-2017-first-princ,
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author = {Feiyang Geng and Jacob R. Boes and John R. Kitchin},
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title = {First-Principles Study of the {Cu-Pd} Phase Diagram},
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journal = {Calphad},
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volume = 56,
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pages = {224-229},
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year = 2017,
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doi = {10.1016/j.calphad.2017.01.009},
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url = {https://doi.org/10.1016/j.calphad.2017.01.009},
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DATE_ADDED = {Wed Feb 22 09:13:55 2017},
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}
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@article{boes-2017-model-segreg,
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author = {Boes, Jacob Russell and Kitchin, John R.},
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title = {Modeling Segregation on {AuPd}(111) Surfaces With Density
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Functional Theory and Monte Carlo Simulations},
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journal = {The Journal of Physical Chemistry C},
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volume = {121},
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number = {6},
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pages = {3479-3487},
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year = 2017,
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doi = {10.1021/acs.jpcc.6b12752},
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url = {https://doi.org/10.1021/acs.jpcc.6b12752},
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eprint = { http://dx.doi.org/10.1021/acs.jpcc.6b12752 },
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}
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@article{xu-2017-first-princ,
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author = {Xu, Zhongnan and Salvador, Paul A. and Kitchin, John R.},
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title = {First-Principles Investigation of the Epitaxial Stabilization
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of Oxide Polymorphs: \ce{TiO2} on \ce{(Sr,Ba)TiO3}},
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journal = {ACS Applied Materials \& Interfaces},
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volume = {9},
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number = {4},
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pages = {4106-4118},
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year = 2017,
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doi = {10.1021/acsami.6b11791},
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url = {https://doi.org/10.1021/acsami.6b11791},
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eprint = { http://dx.doi.org/10.1021/acsami.6b11791 },
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note = {PMID: 28004912},
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}
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@article{boes-2017-neural-networ,
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author = {Jacob R. Boes and John R. Kitchin},
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title = {Neural Network Predictions of Oxygen Interactions on a Dynamic
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{Pd} Surface},
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journal = {Molecular Simulation},
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pages = {1-9},
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year = 2017,
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doi = {10.1080/08927022.2016.1274984},
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url = {https://doi.org/10.1080/08927022.2016.1274984},
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keywords = {CBET-1506770, orgmode},
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}
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@article{boes-2016-neural-networ,
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author = {Jacob R. Boes and Mitchell C. Groenenboom and John A. Keith
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and John R. Kitchin},
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title = {Neural Network and {Reaxff} Comparison for {Au} Properties},
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journal = {Int. J. Quantum Chem.},
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volume = 116,
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number = 13,
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pages = {979-987},
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year = 2016,
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doi = {10.1002/qua.25115},
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url = {http://dx.doi.org/10.1002/qua.25115},
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issn = {1097-461X},
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keywords = {Kohn-Sham density functional theory, neural networks, reactive
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force fields, potential energy surfaces, machine learning},
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}
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