3 url = {http://amazon.com/o/ASIN/9881327709/},
6 publisher = {Samurai Media Limited},
7 author = {Carsten Dominik},
8 title = {The Org Mode 8 Reference Manual - Organize your life with GNU
11 @article{xu-2015-relat-between,
12 title = {Relationships Between the Surface Electronic and Chemical
13 Properties of Doped 4d and 5d Late Transition Metal Dioxides},
16 "http://scitation.aip.org/content/aip/journal/jcp/142/10/10.1063/1.4914093",
17 doi = {10.1063/1.4914093},
22 journal = "The Journal of Chemical Physics",
23 keywords = {DESC0004031, early-career, orgmode},
24 author = "Xu, Zhongnan and Kitchin, John R.",
27 @article{xu-2015-linear-respon,
28 title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
29 Evolution Activity of Transition Metal Rutile Dioxides},
30 eprint = { http://dx.doi.org/10.1021/jp511426q },
31 url = { http://dx.doi.org/10.1021/jp511426q },
32 doi = {10.1021/jp511426q},
37 journal = {The Journal of Physical Chemistry C},
38 keywords = {DESC0004031, early-career, orgmode, },
39 author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
42 @article{boes-2015-suppor-infor,
43 title = {Supporting Information: Estimating Bulk-Composition-Dependent
44 \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111)
47 {http://pubs.acs.org/doi/suppl/10.1021/cs501585k/suppl_file/cs501585k_si_001.pdf},
48 doi = {10.1021/cs501585k},
52 journal = {ACS Catalysis},
54 author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
55 J. Gellman and John R. Kitchin},
58 @article{boes-2015-estim-bulk,
59 title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption
60 Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces},
61 url = {http://dx.doi.org/10.1021/cs501585k},
62 doi = {10.1021/cs501585k},
67 journal = {ACS Catalysis},
68 author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
69 J. Gellman and John R. Kitchin},
72 @article{curnan-2014-effec-concen,
73 title = {Effects of Concentration, Crystal Structure, Magnetism, and
74 Electronic Structure Method on First-Principles Oxygen Vacancy
75 Formation Energy Trends in Perovskites},
76 eprint = { http://dx.doi.org/10.1021/jp507957n },
77 url = {http://dx.doi.org/10.1021/jp507957n},
78 doi = {10.1021/jp507957n},
80 pages = {28776-28790},
83 journal = {The Journal of Physical Chemistry C},
84 keywords = {orgmode, },
85 author = {Curnan, Matthew T. and Kitchin, John R.},
88 @article{miller-2014-simul-temper,
89 title = {Simulating Temperature Programmed Desorption of Oxygen on
90 {P}t(111) Using {DFT} Derived Coverage Dependent Desorption
92 url = {http://dx.doi.org/10.1007/s11244-013-0166-3},
93 doi = {10.1007/s11244-013-0166-3},
98 journal = {Topics in Catalysis},
99 keywords = {DESC0004031, early-career, orgmode, },
100 author = {Spencer D. Miller and Vladimir V. Pushkarev and Andrew
101 J. Gellman and John R. Kitchin},
104 @article{xu-2014-probin-cover,
105 title = {Probing the Coverage Dependence of Site and Adsorbate
106 Configurational Correlations on (111) Surfaces of Late
108 url = {http://dx.doi.org/10.1021/jp508805h},
109 doi = {10.1021/jp508805h},
111 pages = {25597-25602},
114 journal = {J. Phys. Chem. C},
115 keywords = {DESC0004031, early-career, orgmode, },
116 author = {Zhongnan Xu and John R. Kitchin},
119 @article{xu-2014-relat-elect,
120 title = {Relating the Electronic Structure and Reactivity of the 3d
121 Transition Metal Monoxide Surfaces},
122 abstract = "Abstract We performed a series of density functional theory
123 calculations of dissociative oxygen adsorption on fcc metals
124 and their corresponding rocksalt monoxides to elucidate the
125 relationship between the oxide electronic structure and its
126 corresponding reactivity. We decomposed the dissociative
127 adsorption energy of oxygen on an oxide surface into a sum of
128 the adsorption energy on the metal and a change in adsorption
129 energy caused by both expanding and oxidizing the lattice. We
130 were able to identify the key features of the electronic
131 structure that explains the trends in adsorption energies on
132 3d transition metal monoxide surfaces. ",
134 url = {http://dx.doi.org/10.1016/j.catcom.2013.10.028},
135 doi = {10.1016/j.catcom.2013.10.028},
139 journal = {Catalysis Communications},
140 keywords = {DESC0004031, early-career, orgmode, },
141 author = {Zhongnan Xu and John R. Kitchin},
144 @article{mehta-2014-ident-poten,
145 title = {Identifying Potential \ce{BO2} Oxide Polymorphs for Epitaxial
147 eprint = {http://pubs.acs.org/doi/pdf/10.1021/am4059149},
148 url = {http://dx.doi.org/10.1021/am4059149},
149 doi = {10.1021/am4059149},
154 journal = {ACS Appl. Mater. Interfaces},
155 keywords = {orgmode, },
156 author = {Prateek Mehta and Paul A. Salvador and John R. Kitchin},
159 @article{hallenbeck-2013-effec,
160 title = {Effects of \ce{O_2} and \ce{SO_2} on the Capture Capacity of a
161 Primary-Amine Based Polymeric \ce{CO_2} Sorbent},
162 eprint = "http://pubs.acs.org/doi/pdf/10.1021/ie400582a",
163 url = "http://pubs.acs.org/doi/abs/10.1021/ie400582a",
164 doi = "10.1021/ie400582a",
166 pages = "10788-10794",
167 journal = "Industrial \& Engineering Chemistry Research",
168 keywords = {RUA, orgmode},
169 author = "Hallenbeck, Alexander P. and Kitchin, John R.",