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,
13 Url = "http://scitation.aip.org/content/aip/journal/jcp/142/10/10.1063/1.4914093",
14 Doi = {10.1063/1.4914093},
19 Journal = "The Journal of Chemical Physics",
20 Keywords = {DESC0004031, early-career, orgmode},
21 Title = {Relationships Between the Surface Electronic and Chemical
22 Properties of Doped 4d and 5d Late Transition Metal Dioxides},
23 Author = "Xu, Zhongnan and Kitchin, John R.",
26 @article{xu-2015-linear-respon,
27 Eprint = { http://dx.doi.org/10.1021/jp511426q },
28 Url = { http://dx.doi.org/10.1021/jp511426q },
29 Doi = {10.1021/jp511426q},
34 Journal = {The Journal of Physical Chemistry C},
35 Keywords = {DESC0004031, early-career, orgmode, },
36 Title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
37 Evolution Activity of Transition Metal Rutile Dioxides},
38 Author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
41 @article{boes-2015-estim-bulk-si,
42 Url = {http://pubs.acs.org/doi/suppl/10.1021/cs501585k/suppl_file/cs501585k_si_001.pdf},
43 Doi = {10.1021/cs501585k},
47 Journal = {ACS Catalysis},
49 Title = {Supporting Information: Estimating Bulk-Composition-Dependent
50 \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111)
52 Author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
53 J. Gellman and John R. Kitchin},
56 @article{boes-2015-estim-bulk,
57 Url = {http://dx.doi.org/10.1021/cs501585k},
58 Doi = {10.1021/cs501585k},
63 Journal = {ACS Catalysis},
64 Title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption
65 Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces},
66 Author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
67 J. Gellman and John R. Kitchin},
70 @article{curnan-2014-effec-concen,
71 Eprint = { http://dx.doi.org/10.1021/jp507957n },
72 Url = {http://dx.doi.org/10.1021/jp507957n},
73 Doi = {10.1021/jp507957n},
75 Pages = {28776-28790},
78 Journal = {The Journal of Physical Chemistry C},
79 Keywords = {orgmode, },
80 Title = {Effects of Concentration, Crystal Structure,
81 Magnetism, and Electronic Structure Method on
82 First-Principles Oxygen Vacancy Formation Energy
83 Trends in Perovskites},
84 Author = {Curnan, Matthew T. and Kitchin, John R.},
87 @article{miller-2014-simul-temper,
88 Url = {http://dx.doi.org/10.1007/s11244-013-0166-3},
89 Doi = {10.1007/s11244-013-0166-3},
94 Journal = {Topics in Catalysis},
95 Keywords = {DESC0004031, early-career, orgmode, },
96 Title = {Simulating Temperature Programmed Desorption of
97 Oxygen on {P}t(111) Using {DFT} Derived Coverage
98 Dependent Desorption Barriers},
99 Author = {Spencer D. Miller and Vladimir V. Pushkarev and
100 Andrew J. Gellman and John R. Kitchin},
103 @article{xu-2014-probin-cover,
104 Url = {http://dx.doi.org/10.1021/jp508805h},
105 Doi = {10.1021/jp508805h},
107 Pages = {25597-25602},
110 Journal = {J. Phys. Chem. C},
111 Keywords = {DESC0004031, early-career, orgmode, },
112 Title = {Probing the Coverage Dependence of Site and
113 Adsorbate Configurational Correlations on (111)
114 Surfaces of Late Transition Metals},
115 Author = {Zhongnan Xu and John R. Kitchin},
118 @article{xu-2014-relat,
119 Abstract = "Abstract We performed a series of density functional
120 theory calculations of dissociative oxygen
121 adsorption on fcc metals and their corresponding
122 rocksalt monoxides to elucidate the relationship
123 between the oxide electronic structure and its
124 corresponding reactivity. We decomposed the
125 dissociative adsorption energy of oxygen on an oxide
126 surface into a sum of the adsorption energy on the
127 metal and a change in adsorption energy caused by
128 both expanding and oxidizing the lattice. We were
129 able to identify the key features of the electronic
130 structure that explains the trends in adsorption
131 energies on 3d transition metal monoxide surfaces. ",
133 Url = {http://dx.doi.org/10.1016/j.catcom.2013.10.028},
134 Doi = {10.1016/j.catcom.2013.10.028},
138 Journal = {Catalysis Communications},
139 Keywords = {DESC0004031, early-career, orgmode, },
140 Title = {Relating the Electronic Structure and Reactivity of
141 the 3d Transition Metal Monoxide Surfaces},
142 Author = {Zhongnan Xu and John R. Kitchin},
145 @article{mehta-2014-ident-poten,
146 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/am4059149},
147 Url = {http://dx.doi.org/10.1021/am4059149},
148 Doi = {10.1021/am4059149},
153 Journal = {ACS Appl. Mater. Interfaces},
154 Keywords = {orgmode, },
155 Title = {Identifying Potential \ce{BO2} Oxide Polymorphs for
156 Epitaxial Growth Candidates},
157 Author = {Prateek Mehta and Paul A. Salvador and John
161 @article{hallenbeck-2013-effec-o2,
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 Title = {Effects of \ce{O_2} and \ce{SO_2} on the capture
170 capacity of a primary-amine based polymeric
172 Author = "Hallenbeck, Alexander P. and Kitchin, John R.",