Online collections of our work

Pick your favorite:
Our Publications:
  1. Kitchin, J. R., Van Gulick, A. E. and Zilinski, Lisa D., Automating data sharing through authoring tools, International Journal on Digital Libraries, no vol, 1--6, (2016). doi. BIBTEX
  2. Boes, J. R., Groenenboom, M. C. and Keith, John A. and Kitchin, John R., Neural network and ReaxFF comparison for Au properties, International Journal of Quantum Chemistry, 116(13), 979-987, (2016). doi. BIBTEX
  3. Calfa, Bruno A. and Kitchin, John R., Property Prediction of Crystalline Solids From Composition and Crystal Structure, AIChE Journal, 62(8), 2605-2613, (2016). doi. BIBTEX
  4. Deshpande, S., Kitchin, J. R. and Venkatasubramanian Viswanathan, Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction, ACS Catalysis, 6(8), 5251-5259, (2016). doi. BIBTEX
  5. John R. Kitchin and Andrew J. Gellman, High-Throughput Methods Using Composition and Structure Spread Libraries, AIChE Journal, nil(nil), nil, (2016). doi. BIBTEX
  6. Bligaard, T., Bullock, R. M., Chen, C. T. C. a. J. G., Gates, B. C., Jones, R. J. G. a. C. W., Jones, W. D., Kitchin, J. R. and Susannah L. Scott, Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities, ACS Catal., 6(4), 2590-2602, (2016). doi. BIBTEX
  7. Boes, J. R., Kondratyuk, P., Yin, C., Miller, J. B., Gellman, A. J. and John R. Kitchin, Core Level Shifts in {Cu-Pd} Alloys As a Function of Bulk Composition and Structure, Surface Science, 640, 127-132, (2015). doi. BIBTEX
  8. Boes, J. R., Gumuslu, G., Miller, J. B., Gellman, A. J. and John R. Kitchin, Estimating Bulk-Composition-Dependent \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces, ACS Catalysis, 5, 1020-1026, (2015). doi. BIBTEX
  9. Boes, J. R., Gumuslu, G., Miller, J. B., Gellman, A. J. and John R. Kitchin, Supporting Information: Estimating Bulk-Composition-Dependent \ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces, ACS Catalysis, 5, 1020-1026, (2015). doi. BIBTEX
  10. Matthew Curnan and John R. Kitchin, Investigating the Energetic Ordering of Stable and Metastable TiO$_2$ Polymorphs Using DFT+U and Hybrid Functionals, The Journal of Physical Chemistry C, 119, None, (2015). doi. BIBTEX
  11. Gumuslu, G., Kondratyuk, P., Boes, J. R., Miller, B. M. a. J. B., Kitchin, J. R. and A. J. Gellman, Correlation of Electronic Structure With Catalytic Activity: \ce{H2}-\ce{D2} Exchange Across \ce{Cu_{x}Pd_{1-x}} Composition Space, ACS Catalysis, 5(5), 3137-3147, (2015). doi. BIBTEX
  12. Hallenbeck, A. P., Egbebi, A., Hopkinson, K. P. R. a. D., Anna, S. L. and John R. Kitchin, Comparative Microfluidic Screening of Amino Acid Salt Solutions for Post-Combustion \ce{CO2} Capture, International Journal of Greenhouse Gas Control, 43, 189 - 197, (2015). doi. BIBTEX
  13. John R. Kitchin, Data Sharing in Surface Science, Surface Science, 647, 103-107, (2015). doi. BIBTEX
  14. Kitchin, John R., Examples of Effective Data Sharing in Scientific Publishing, ACS Catalysis, 5(6), 3894-3899, (2015). doi. BIBTEX
  15. Mehta, P., Salvador, P. A. and John R. Kitchin, Identifying Potential \ce{BO2} Oxide Polymorphs for Epitaxial Growth Candidates, ACS Appl. Mater. Interfaces, 6(5), 3630-3639, (2015). doi. BIBTEX
  16. Michael, J. D., Demeter, E. L., Fan, S. M. I. a. Q., Boes, J. R. and John R. Kitchin, Alkaline Electrolyte and Fe Impurity Effects on the Performance and Active-Phase Structure of {NiOOH} Thin Films for {OER} Catalysis Applications, J. Phys. Chem. C, 119(21), 11475-11481, (2015). doi. BIBTEX
  17. Hari Thirumalai and John R. Kitchin, The Role of Vdw Interactions in Coverage Dependent Adsorption Energies of Atomic Adsorbates on Pt(111) and Pd(111), Surface Science, 650, 196-202, (2015). doi. BIBTEX
  18. Watkins, J. D., Siefert, N. S., Myers, X. Z. a. C. R., Kitchin, J. R., Hopkinson, D. P. and Hunaid B. Nulwala, The Redox Mediated Separation of Carbon Dioxide From Flue Gas, Energy \& Fuels, nil(nil), 151001141454005, (2015). doi. BIBTEX
  19. Xu, Z., Joshi, Y. V. and Raman, Sumathy and Kitchin, John R., Accurate Electronic and Chemical Properties of 3d Transition Metal Oxides Using a Calculated Linear Response {U} and a {DFT + U(V)} Method, The Journal of Chemical Physics, 142(14), 144701, (2015). doi. BIBTEX
  20. Xu, Z., Rossmeisl, J. and Kitchin, John R., A Linear Response {DFT}+{U} Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides, The Journal of Physical Chemistry C, 119(9), 4827-4833, (2015). doi. BIBTEX
  21. Zhongnan Xu and John R. Kitchin, Relationships Between the Surface Electronic and Chemical Properties of Doped 4d and 5d Late Transition Metal Dioxides, The Journal of Chemical Physics, 142(10), 104703, (2015). doi. BIBTEX
  22. Zhongnan Xu and John R Kitchin, Tuning Oxide Activity Through Modification of the Crystal and Electronic Structure: From Strain To Potential Polymorphs, Phys. Chem. Chem. Phys., 17, 28943-28949, (2015). doi. BIBTEX
  23. Zhongnan Xu and Jan Rossmeisl and John R. Kitchin, Supporting data for: A linear response, {DFT+U} study of trends in the oxygen evolution activity of transition metal rutile dioxides. doi:10.5281/zenodo.12635, Supporting data for: A linear response, {DFT+U} study of trends in the oxygen evolution activity of transition metal rutile dioxides. doi:10.5281/zenodo.12635, 2015, https://zenodo.org/record/12635, Zhongnan Xu and Jan Rossmeisl and John R. Kitchin, DESC0004031, early-career,, 10.5281/zenodo.12635 BIBTEX
  24. Curnan, Matthew T. and Kitchin, John R., Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites, The Journal of Physical Chemistry C, 118(49), 28776-28790, (2014). doi. BIBTEX
  25. Demeter, E. L., Hilburg, S. L., Collins, N. R. W. a. T. J. and John R. Kitchin, Electrocatalytic Oxygen Evolution With an Immobilized {TAML} Activator, J. Am. Chem. Soc., 136(15), 5603-5606, (2014). doi. BIBTEX
  26. Miller, S. D., Pushkarev, V. V., Gellman, A. J. and John R. Kitchin, Simulating Temperature Programmed Desorption of Oxygen on {P}t(111) Using {DFT} Derived Coverage Dependent Desorption Barriers, Topics in Catalysis, 57(1-4), 106-117, (2014). doi. BIBTEX
  27. Thompson, R. L., Albenze, E., Shi, W. a. H., Damodaran, K., Lee, A. a. K., Luebke, D. R. and Nulwala, Hunaid, \ce{CO2} Reactive Ionic Liquids: {E}ffects of Functional Groups on the Anion and Its Influence on the Physical Properties, RSC Adv., 4, 12748-12755, (2014). doi. BIBTEX
  28. Zhongnan Xu and John R. Kitchin, Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals, J. Phys. Chem. C, 118(44), 25597-25602, (2014). doi. BIBTEX
  29. Zhongnan Xu and John R. Kitchin, Relating the Electronic Structure and Reactivity of the 3d Transition Metal Monoxide Surfaces, Catalysis Communications, 52, 60-64, (2014). doi. BIBTEX
  30. Calle-Vallejo, F., Inoglu, N. G., Su, H. a. M., Man, I. C., Koper, M. T. M., Kitchin, J. R. and Rossmeisl, Jan, Number of Outer Electrons As Descriptor for Adsorption Processes on Transition Metals and Their Oxides, Chemical Science, 4, 1245-1249, (2013). doi. BIBTEX
  31. Hallenbeck, Alexander P. and Kitchin, John R., Effects of \ce{O_2} and \ce{SO_2} on the Capture Capacity of a Primary-Amine Based Polymeric \ce{CO_2} Sorbent, Industrial \& Engineering Chemistry Research, 52(31), 10788-10794, (2013). doi. BIBTEX
  32. Lee, A. S., Eslick, J. C., Miller, D. C. and John R. Kitchin, Comparisons of Amine Solvents for Post-Combustion \ce{CO2} Capture: A Multi-Objective Analysis Approach, International Journal of Greenhouse Gas Control, 18, 68-74, (2013). doi. BIBTEX
  33. Mao, J. X., Lee, A. S., Kitchin, J. R. a. N., Luebke, D. R. and Damodaran, Krishnan, Interactions in 1-ethyl-3-methyl Imidazolium Tetracyanoborate Ion Pair: {S}pectroscopic and Density Functional Study, Journal of Molecular Structure, 1038(0), 12-18, (2013). doi. BIBTEX
  34. Akhade, Sneha and Kitchin, John R., Effects of Strain, d-Band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3d Perovskite Surfaces, J. Chem. Phys., 137, 084703, (2012). doi. BIBTEX
  35. Alesi, W. Richard and Kitchin, John R., Evaluation of a Primary Amine-Functionalized Ion-Exchange Resin for \ce{CO_2} Capture, Industrial \& Engineering Chemistry Research, 51(19), 6907-6915, (2012). doi. BIBTEX
  36. Chao, R., Munprom, R., Petrova, R. a. G., Kitchin, J. R. and Salvador, Paul A., Structure and Relative Thermal Stability of Mesoporous ({La},{Sr}){Mn}O$_3$ Powders Prepared Using Evaporation-Induced Self-Assembly Methods, Journal of the American Ceramic Society, no vol, 2339-2346, (2012). doi. BIBTEX
  37. Kitchin, John, Preface: {T}rends in Computational Catalysis, Topics in Catalysis, 55(5), 227-228, (2012). doi. BIBTEX
  38. Landon, J., Demeter, E., Keturakis, N. {. a. C., Wachs, I. E., Frenkel, R. V. a. A. I. and John R. Kitchin, Spectroscopic Characterization of Mixed {Fe}-{Ni} Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Electrolytes, ACS Catalysis, 2(8), 1793-1801, (2012). doi. BIBTEX
  39. Lee, Anita S. and Kitchin, John R., Chemical and Molecular Descriptors for the Reactivity of Amines With \ce{CO_2}, Industrial \& Engineering Chemistry Research, 51(42), 13609-13618, (2012). doi. BIBTEX
  40. Miller, S., Dsilva, C. and John R. Kitchin, None, in Coverage dependent adsorption properties of atomic adsorbates on late transition metal surfaces, Royal Society of Chemistry (RSC) (2012). http://dx.doi.org/10.1039/9781849734776-00083 BIBTEX
  41. Rubin, E. S., Mantripragada, H., Marks, A. a. V. and Kitchin, John, The Outlook for Improved Carbon Capture Technology, Progress in Energy and Combustion Science, 38, 630-671, (2012). doi. BIBTEX
  42. Akhade, Sneha A. and Kitchin, John R., Effects of Strain, d-Band Filling, and Oxidation State on the Bulk Electronic Structure of Cubic 3d Perovskites, The Journal of Chemical Physics, 135(10), 104702-6, (2011). BIBTEX
  43. Chao, R., Kitchin, J., Gerdes, K., Sabolsky, E. and Salvador, Paul, Preparation of Mesoporous \ce{La_{0.8}Sr_{0.2}MnO3} Infiltrated Coatings in Porous {SOFC} Cathodes Using Evaporation-Induced Self-Assembly Methods, ECS Transactions, 35(1), 2387-2399, (2011). doi. BIBTEX
  44. Inoglu, Nilay and Kitchin, John R., Identification of Sulfur-Tolerant Bimetallic Surfaces Using {DFT} Parametrized Models and Atomistic Thermodynamics, ACS Catalysis, no vol, 399--407, (2011). doi. BIBTEX
  45. Man, I. C., Su, H. Y., Calle-Vallejo, F., Hansen, H. A. A. M., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., N{\o}rskov, J. K. and Rossmeisl, J., Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces, Chem{C}at{C}hem, 3(7), 1159-1165, (2011). doi. BIBTEX
  46. Miller, S. D., Inoglu, N. and John R. Kitchin, Configurational Correlations in the Coverage Dependent Adsorption Energies of Oxygen Atoms on Late Transition Metal fcc(111) Surfaces, J. Chem. Phys., 134(10), 104709, (2011). doi. BIBTEX
  47. Alesi, W. R., Gray, M. and John R. Kitchin, \ce{CO2} Adsorption on Supported Molecular Amidine Systems on Activated Carbon, ChemSusChem, 3(8), 948-956, (2010). doi. BIBTEX
  48. Nilay {\.I}no{\u{g}}lu and John R. Kitchin, New Solid-State Table: Estimating {d}-Band Characteristics for Transition Metal Atoms, Molecular Simulation, 36(7-8), 633-638, (2010). doi. BIBTEX
  49. Inoglu, N. and Kitchin, J. R., Simple Model Explaining and Predicting Coverage-Dependent Atomic Adsorption Energies on Transition Metal Surfaces, Physical Review B, 82(4), 045414, (2010). doi. BIBTEX
  50. Landon, J. and Kitchin, J. R., Electrochemical Concentration of Carbon Dioxide From an Oxygen/carbon Dioxide Containing Gas Stream, Journal of the Electrochemical Society, 157(8), B1149-B1153, (2010). doi. BIBTEX
  51. Pennline, H. W., Granite, E. J., Kitchin, D. R. L. a. J. R., Landon, J. and Lisa M. Weiland, Separation of \ce{CO2} From Flue Gas Using Electrochemical Cells, Fuel, 89(6), 1307-1314, (2010). doi. BIBTEX
  52. Han, J. W., Kitchin, J. R. and Sholl, D. S., Step Decoration of Chiral Metal Surfaces, Journal of Chemical Physics, 130(12), 124710, (2009). doi. BIBTEX
  53. Inoglu, N. and Kitchin, J. R., Atomistic Thermodynamics Study of the Adsorption and the Effects of Water-Gas Shift Reactants on Cu Catalysts Under Reaction Conditions, Journal of Catalysis, 261(2), 188-194, (2009). doi. BIBTEX
  54. Inoglu, N. and Kitchin, J. R., Sulphur Poisoning of Water-Gas Shift Catalysts: {S}ite Blocking and Electronic Structure Modification, Molecular Simulation, 35(10-11), 936-941, (2009). doi. BIBTEX
  55. Kitchin, J. R., Correlations in Coverage-Dependent Atomic Adsorption Energies on {Pd}(111), Physical Review B, 79(20), 205412, (2009). doi. BIBTEX
  56. Miller, S. D. and Kitchin, J. R., Relating the Coverage Dependence of Oxygen Adsorption on {Au} and {Pt} Fcc(111) Surfaces Through Adsorbate-Induced Surface Electronic Structure Effects, Surface Science, 603(5), 794-801, (2009). doi. BIBTEX
  57. Miller, Spencer D. and Kitchin, John R., Relating the Coverage Dependence of Oxygen Adsorption on {Au} and {Pt} fcc(1 1 1) Surfaces Through Adsorbate-Induced Surface Electronic Structure Effects, Surface Science, 603(5), 794-801, (2009). doi. BIBTEX
  58. Spencer D. Miller and John R. Kitchin, Uncertainty and Figure Selection for {DFT} Based Cluster Expansions for Oxygen Adsorption on {Au} and {Pt} (111) Surfaces, Molecular Simulation, 35(10-11), 920-927, (2009). doi. BIBTEX
  59. Tierney, H. L., Baber, A. E., Kitchin, J. R. and Sykes, E. C. H., Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms, Physical Review Letters, 103(24), 246102, (2009). doi. BIBTEX
  60. Kitchin, J. R., Reuter, K. and Scheffler, M., Alloy Surface Segregation in Reactive Environments: {F}irst-Principles Atomistic Thermodynamics Study of \ce{Ag_3Pd}(111) in Oxygen Atmospheres, Physical Review B, 77(7), 075437, (2008). doi. BIBTEX
  61. Kitchin, J. R. and Miller, S. D. And Sholl, D. S., Density functional theory studies of alloys in heterogeneous catalysis, in Chemical Modelling, The Royal Society of Chemistry (2008). http://dx.doi.org/10.1039/B608782P BIBTEX
  62. N{\o}rskov, J. K., Bligaard, T., Logadottir, A. a. K., Chen, J. G., Pandelov, S. and Stimming, U., Response To "comment on '{T}rends in the Exchange Current for Hydrogen Evolution' {J. Electrochem. Soc., 152, J23 (2005)}", Journal of the Electrochemical Society, 153(12), L33-L33, (2006). doi. BIBTEX
  63. Kitchin, J. R., N{\o}rskov, J. K. and Barteau, M. A. and Chen, J. G. G., Trends in the Chemical Properties of Early Transition Metal Carbide Surfaces: {A} Density Functional Study, Catalysis Today, 105(1), 66-73, (2005). doi. BIBTEX
  64. N{\o}rskov, J. K., Bligaard, T., Logadottir, A. a. K., Chen, J. G. and Pandelov, S., Trends in the Exchange Current for Hydrogen Evolution, Journal of the Electrochemical Society, 152(3), J23-J26, (2005). doi. BIBTEX
  65. Kitchin, J. R., N{\o}rskov, J. K. and Barteau, M. A. and Chen, J. G., Modification of the Surface Electronic and Chemical Properties of {Pt}(111) By Subsurface 3d Transition Metals, Journal of Chemical Physics, 120(21), 10240-10246, (2004). doi. BIBTEX
  66. Kitchin, J. R., N{\o}rskov, J. K. and Barteau, M. A. and Chen, J. G., Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces, Physical Review Letters, 93(15), 156801, (2004). doi. BIBTEX
  67. John R. Kitchin, Tuning the electronic and chemical properties of metals: bimetallics and transition metal carbides, University of Delaware (2004). PhD thesis. BIBTEX
  68. Mhadeshwar, A. B., Kitchin, J. R. and Barteau, M. A. and Vlachos, D. G., The Role of Adsorbate-Adsorbate Interactions in the Rate Controlling Step and the Most Abundant Reaction Intermediate of \ce{NH_3} Decomposition on {Ru}, Catalysis Letters, 96(1-2), 13-22, (2004). BIBTEX
  69. N{\o}rskov, J. K., Rossmeisl, J., Logadottir, A. a. L., Kitchin, J. R., Bligaard, T. and Jonsson, H., Origin of the Overpotential for Oxygen Reduction At a Fuel-Cell Cathode, Journal of Physical Chemistry B, 108(46), 17886-17892, (2004). doi. BIBTEX
  70. Khan, N. A., Kitchin, J. R., Schwartz, V., Murillo, L. E., Bulanin, K. M. and Chen, J. G., Novel Catalytic Properties of Bimetallic Surface Nanostructures, in ACS Symposium Series, Nanotechnology in Catalysis, ACS (2003). http://dx.doi.org/10.1007/978-1-4419-9048-8_2 BIBTEX
  71. Kitchin, J. R., Khan, N. A., Barteau, M. A., Chen, J. G. A. Y. and Madey, T. E., Elucidation of the Active Surface and Origin of the Weak Metal-Hydrogen Bond on {Ni}/{Pt}(111) Bimetallic Surfaces: {A} Surface Science and Density Functional Theory Study, Surface Science, 544(2-3), 295-308, (2003). doi. BIBTEX
  72. Kitchin, J. R., Barteau, M. A. and Chen, J. G. G., A Comparison of Gold and Molybdenum Nanoparticles on \ce{TiO_2}(110) 1 $\times$ 2 Reconstructed Single Crystal Surfaces, Surface Science, 526(3), 323-331, (2003). doi. BIBTEX
  73. McCormick, J. R., Kitchin, J. R. and Barteau, M. A. and Chen, J. G., A Four-Point Probe Correlation of Oxygen Sensitivity To Changes in Surface Resistivity of \ce{TiO_2}(001) and {Pd}-modified \ce{TiO_2}(001), Surface Science, 545(1-2), L741-L746, (2003). doi. BIBTEX
  74. John R. Kitchin, Molybdenum nanoclusters on titanium dioxide single crystal surfaces, University of Delaware (2002). Masters thesis. BIBTEX
  75. Song, I. K., Kitchin, J. R. and Barteau, M. A., \ce{h_3pw_{12}o_{40}}-functionalized Tip for Scanning Tunneling Microscopy, Proceedings of the National Academy of Sciences of the United States of America, 99, 6471-6475, (2002). doi. BIBTEX
  76. Shultz, D. A., Boal, A. K., Driscoll, D. J., Farmer, G. T., Kitchin, J. R., Miller, D. B. and Tew, G. N., Preparation of Paramagnetic Ligands for Coordination-Complexes and Networks With Interesting Magnetic Properties, Molecular Crystals and Liquid Crystals Science and Technology Section a-Molecular Crystals and Liquid Crystals, 305, 303-310, (1997). BIBTEX
  77. Shultz, D. A., Boal, A. K., Driscoll, D. J., Kitchin, J. R. and Tew, G. N., Preparation and Characterization of a Bis-Semiquinone: {A} Bidentate Dianion Biradical, Journal of Organic Chemistry, 60(12), 3578-3579, (1995). BIBTEX
  78. John Kitchin, The Kitchin Research Group Blog, The Kitchin Research Group Blog, Last accessed Tue Jan 5 06:35:28 2016, John Kitchin, http://kitchingroup.cheme.cmu.edu/ BIBTEX
  79. John Kitchin, Org-mode is awesome, Org-mode is awesome, Last accessed Tue Jan 5 06:26:15 2016, John Kitchin, https://www.youtube.com/watch?v=fgizHHd7nOo BIBTEX
  80. John Kitchin, Emacs + org-mode + python in reproducible research, Emacs + org-mode + python in reproducible research, Last accessed Tue Jan 5 06:26:49 2016, John Kitchin, https://www.youtube.com/watch?v=1-dUkyn_fZA BIBTEX
  81. John Kitchin, org-ref, org-ref, org-ref is an Emacs-lisp library for citations and cross-references in org-mode., John Kitchin, http://github.com/jkitchin/org-ref BIBTEX