+@article{xu-2015-relat,
+ Eid = 104703,
+ Url = "http://scitation.aip.org/content/aip/journal/jcp/142/10/10.1063/1.4914093",
+ Doi = {10.1063/1.4914093},
+ Year = 2015,
+ Pages = 104703,
+ Number = 10,
+ Volume = 142,
+ Journal = "The Journal of Chemical Physics",
+ Keywords = {DESC0004031, early-career, orgmode},
+ Title = {Relationships Between the Surface Electronic and Chemical
+ Properties of Doped 4d and 5d Late Transition Metal Dioxides},
+ Author = "Xu, Zhongnan and Kitchin, John R.",
+}
+
+@article{xu-2015-linear-respon,
+ Eprint = { http://dx.doi.org/10.1021/jp511426q },
+ Url = { http://dx.doi.org/10.1021/jp511426q },
+ Doi = {10.1021/jp511426q},
+ Year = 2015,
+ Pages = {4827-4833},
+ Number = {9},
+ Volume = {119},
+ Journal = {The Journal of Physical Chemistry C},
+ Keywords = {DESC0004031, early-career, orgmode, },
+ Title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
+ Evolution Activity of Transition Metal Rutile Dioxides},
+ Author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
+}
+
+@article{boes-2015-estim-bulk-si,
+ Url = {http://pubs.acs.org/doi/suppl/10.1021/cs501585k/suppl_file/cs501585k_si_001.pdf},
+ Doi = {10.1021/cs501585k},
+ Year = 2015,
+ Pages = {1020-1026},
+ Volume = {5},
+ Journal = {ACS Catalysis},
+ Keywords = {orgmode},
+ Title = {Supporting Information: Estimating Bulk-Composition-Dependent
+ \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111)
+ Surfaces},
+ Author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
+ J. Gellman and John R. Kitchin},
+}
+
+@article{boes-2015-estim-bulk,
+ Url = {http://dx.doi.org/10.1021/cs501585k},
+ Doi = {10.1021/cs501585k},
+ Year = 2015,
+ Pages = {1020-1026},
+ Volume = 5,
+ Keywords = {orgmode},
+ Journal = {ACS Catalysis},
+ Title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption
+ Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces},
+ Author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
+ J. Gellman and John R. Kitchin},
+}
+
+@article{curnan-2014-effec-concen,
+ Eprint = { http://dx.doi.org/10.1021/jp507957n },
+ Url = {http://dx.doi.org/10.1021/jp507957n},
+ Doi = {10.1021/jp507957n},
+ Year = 2014,
+ Pages = {28776-28790},
+ Number = 49,
+ Volume = 118,
+ Journal = {The Journal of Physical Chemistry C},
+ Keywords = {orgmode, },
+ Title = {Effects of Concentration, Crystal Structure,
+ Magnetism, and Electronic Structure Method on
+ First-Principles Oxygen Vacancy Formation Energy
+ Trends in Perovskites},
+ Author = {Curnan, Matthew T. and Kitchin, John R.},
+}
+
+@article{miller-2014-simul-temper,
+ Url = {http://dx.doi.org/10.1007/s11244-013-0166-3},
+ Doi = {10.1007/s11244-013-0166-3},
+ Year = 2014,
+ Pages = {106-117},
+ Number = {1-4},
+ Volume = 57,
+ Journal = {Topics in Catalysis},
+ Keywords = {DESC0004031, early-career, orgmode, },
+ Title = {Simulating Temperature Programmed Desorption of
+ Oxygen on {P}t(111) Using {DFT} Derived Coverage
+ Dependent Desorption Barriers},
+ Author = {Spencer D. Miller and Vladimir V. Pushkarev and
+ Andrew J. Gellman and John R. Kitchin},
+}
+
+@article{xu-2014-probin-cover,
+ Url = {http://dx.doi.org/10.1021/jp508805h},
+ Doi = {10.1021/jp508805h},
+ Year = 2014,
+ Pages = {25597-25602},
+ Number = 44,
+ Volume = 118,
+ Journal = {J. Phys. Chem. C},
+ Keywords = {DESC0004031, early-career, orgmode, },
+ Title = {Probing the Coverage Dependence of Site and
+ Adsorbate Configurational Correlations on (111)
+ Surfaces of Late Transition Metals},
+ Author = {Zhongnan Xu and John R. Kitchin},
+}
+
+@article{xu-2014-relat,
+ Abstract = "Abstract We performed a series of density functional
+ theory calculations of dissociative oxygen
+ adsorption on fcc metals and their corresponding
+ rocksalt monoxides to elucidate the relationship
+ between the oxide electronic structure and its
+ corresponding reactivity. We decomposed the
+ dissociative adsorption energy of oxygen on an oxide
+ surface into a sum of the adsorption energy on the
+ metal and a change in adsorption energy caused by
+ both expanding and oxidizing the lattice. We were
+ able to identify the key features of the electronic
+ structure that explains the trends in adsorption
+ energies on 3d transition metal monoxide surfaces. ",
+ Issn = "1566-7367",
+ Url = {http://dx.doi.org/10.1016/j.catcom.2013.10.028},
+ Doi = {10.1016/j.catcom.2013.10.028},
+ Year = 2014,
+ Pages = {60-64},
+ Volume = 52,
+ Journal = {Catalysis Communications},
+ Keywords = {DESC0004031, early-career, orgmode, },
+ Title = {Relating the Electronic Structure and Reactivity of
+ the 3d Transition Metal Monoxide Surfaces},
+ Author = {Zhongnan Xu and John R. Kitchin},
+}
+
+@article{mehta-2014-ident-poten,
+ Eprint = {http://pubs.acs.org/doi/pdf/10.1021/am4059149},
+ Url = {http://dx.doi.org/10.1021/am4059149},
+ Doi = {10.1021/am4059149},
+ Year = 2014,
+ Pages = {3630-3639},
+ Number = 5,
+ Volume = 6,
+ Journal = {ACS Appl. Mater. Interfaces},
+ Keywords = {orgmode, },
+ Title = {Identifying Potential \ce{BO2} Oxide Polymorphs for
+ Epitaxial Growth Candidates},
+ Author = {Prateek Mehta and Paul A. Salvador and John
+ R. Kitchin},
+}
+
+@article{hallenbeck-2013-effec-o2,
+ Eprint = "http://pubs.acs.org/doi/pdf/10.1021/ie400582a",
+ Url = "http://pubs.acs.org/doi/abs/10.1021/ie400582a",
+ Doi = "10.1021/ie400582a",
+ Year = 2013,
+ Pages = "10788-10794",
+ Journal = "Industrial \& Engineering Chemistry Research",
+ Keywords = {RUA, orgmode},
+ Title = {Effects of \ce{O_2} and \ce{SO_2} on the capture
+ capacity of a primary-amine based polymeric
+ \ce{CO_2} sorbent},
+ Author = "Hallenbeck, Alexander P. and Kitchin, John R.",
+}
projects / org-ref.git / commitdiff