@book{Dominik201408, keywords = {org-mode}, url = {http://amazon.com/o/ASIN/9881327709/}, isbn = 9789881327703, year = 2014, publisher = {Samurai Media Limited}, author = {Carsten Dominik}, title = {The Org Mode 8 Reference Manual - Organize your life with GNU Emacs}, } @article{xu-2015-relat-between, title = {Relationships Between the Surface Electronic and Chemical Properties of Doped 4d and 5d Late Transition Metal Dioxides}, 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}, author = "Xu, Zhongnan and Kitchin, John R.", } @article{xu-2015-linear-respon, title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides}, 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, }, author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.}, } @article{boes-2015-suppor-infor, title = {Supporting Information: Estimating Bulk-Composition-Dependent \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces}, 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}, author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew J. Gellman and John R. Kitchin}, } @article{boes-2015-estim-bulk, title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces}, url = {http://dx.doi.org/10.1021/cs501585k}, doi = {10.1021/cs501585k}, year = 2015, pages = {1020-1026}, volume = 5, keywords = {orgmode}, journal = {ACS Catalysis}, author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew J. Gellman and John R. Kitchin}, } @article{curnan-2014-effec-concen, title = {Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites}, 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, }, author = {Curnan, Matthew T. and Kitchin, John R.}, } @article{miller-2014-simul-temper, title = {Simulating Temperature Programmed Desorption of Oxygen on {P}t(111) Using {DFT} Derived Coverage Dependent Desorption Barriers}, 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, }, author = {Spencer D. Miller and Vladimir V. Pushkarev and Andrew J. Gellman and John R. Kitchin}, } @article{xu-2014-probin-cover, title = {Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals}, 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, }, author = {Zhongnan Xu and John R. Kitchin}, } @article{xu-2014-relat-elect, title = {Relating the Electronic Structure and Reactivity of the 3d Transition Metal Monoxide Surfaces}, 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, }, author = {Zhongnan Xu and John R. Kitchin}, } @article{mehta-2014-ident-poten, title = {Identifying Potential \ce{BO2} Oxide Polymorphs for Epitaxial Growth Candidates}, 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, }, author = {Prateek Mehta and Paul A. Salvador and John R. Kitchin}, } @article{hallenbeck-2013-effec, title = {Effects of \ce{O_2} and \ce{SO_2} on the Capture Capacity of a Primary-Amine Based Polymeric \ce{CO_2} Sorbent}, 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}, author = "Hallenbeck, Alexander P. and Kitchin, John R.", }