Online collections of our work

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The authors are linked to their Scopus page, the title linked to the Scopus abstract, the journal linked to the Scopus journal page, and the DOI is linked to which normally redirects you to the journal page. This page is automatically generated, so it may be incomplete, and the data reflects what is in the Scopus database.

  1. Broderick K., Lopato E., Wander B., Bernhard S., Kitchin J., Ulissi Z., Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptions', Applied Catalysis B: Environmental', 320, 121959, (2023-01-01), doi:10.1016/j.apcatb.2022.121959, .
  2. Kolluru A., Shuaibi M., Palizhati A., Shoghi N., Das A., Wood B., Zitnick C.L., Kitchin J.R., Ulissi Z.W., Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery', ACS Catalysis', 12(14), p. 8572-8581, (2022-07-15), doi:10.1021/acscatal.2c02291, .
  3. Zhan N., Kitchin J.R., Model-Specific to Model-General Uncertainty for Physical Properties', Industrial and Engineering Chemistry Research', 61(24), p. 8368-8377, (2022-06-22), doi:10.1021/acs.iecr.1c04706, .
  4. Yang Y., Achar S.K., Kitchin J.R., Evaluation of the degree of rate control via automatic differentiation', AIChE Journal', 68(6), e17653, (2022-06-01), doi:10.1002/aic.17653, .
  5. Zhan N., Kitchin J.R., Uncertainty quantification in machine learning and nonlinear least squares regression models', AIChE Journal', None, no pages found, (2021-01-01), doi:10.1002/aic.17516, .
  6. Bhat M., Lopato E.M., Simon Z.C., Millstone J.E., Bernhard S., Kitchin J.R., Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen production', Reaction Chemistry and Engineering', 7(3), p. 599-608, (2022-03-01), doi:10.1039/d1re00441g, .
  7. Yang Y., Guo Z., Gellman A.J., Kitchin J.R., Simulating Segregation in a Ternary Cu-Pd-Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations', Journal of Physical Chemistry C', None, no pages found, (2021-01-01), doi:10.1021/acs.jpcc.1c09647, .
  8. Simon Z.C., Lopato E.M., Bhat M., Moncure P.J., Bernhard S.M., Kitchin J.R., Bernhard S., Millstone J.E., Ligand Enhanced Activity of In Situ Formed Nanoparticles for Photocatalytic Hydrogen Evolution', ChemCatChem', 14(2), e202101551, (2022-01-21), doi:10.1002/cctc.202101551, .
  9. Zhan N., Kitchin J.R., Origin of the Stokes\xe2\x80\x93Einstein deviation in liquid Al\xe2\x80\x93Si', Molecular Simulation', None, no pages found, (2021-01-01), doi:10.1080/08927022.2021.2012572, .
  10. Yang Y., Jimenez-Negron O.A., Kitchin J.R., Machine-learning accelerated geometry optimization in molecular simulation', Journal of Chemical Physics', 154(23), 234704, (2021-06-21), doi:10.1063/5.0049665, .
  11. Liu M., Yang Y., Kitchin J.R., Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models', Journal of Chemical Physics', 154(13), 134701, (2021-04-07), doi:10.1063/5.0046440, .
  12. Griego C.D., Kitchin J.R., Keith J.A., Acceleration of catalyst discovery with easy, fast, and reproducible computational alchemy', International Journal of Quantum Chemistry', 121(1), e26380, (2021-01-05), doi:10.1002/qua.26380, .
  13. Liu M., Kitchin J.R., SingleNN: Modified Behler-Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability', Journal of Physical Chemistry C', 124(32), p. 17811-17818, (2020-08-13), doi:10.1021/acs.jpcc.0c04225, .
  14. Lopato E.M., Eikey E.A., Simon Z.C., Back S., Tran K., Lewis J., Kowalewski J.F., Yazdi S., Kitchin J.R., Ulissi Z.W., Millstone J.E., Bernhard S., Parallelized Screening of Characterized and DFT-Modeled Bimetallic Colloidal Cocatalysts for Photocatalytic Hydrogen Evolution', ACS Catalysis', 10(7), p. 4244-4252, (2020-04-03), doi:10.1021/acscatal.9b05404, .
  15. Rose M.E., Kitchin J.R., pybliometrics: Scriptable bibliometrics using a Python interface to Scopus', SoftwareX', 10, 100263, (2019-07-01), doi:10.1016/j.softx.2019.100263, .
  16. Gao T., Kitchin J.R., Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics', Catalysis Today', 312, p. 132-140, (2018-08-15), doi:10.1016/j.cattod.2018.03.045, .
  17. Wang C., Tharval A., Kitchin J.R., A density functional theory parameterised neural network model of zirconia', Molecular Simulation', 44(8), p. 623-630, (2018-05-24), doi:10.1080/08927022.2017.1420185, .
  18. Thirumalai H., Kitchin J.R., Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory', Topics in Catalysis', 61(5-6), p. 462-474, (2018-05-01), doi:10.1007/s11244-018-0899-0, .
  19. Kitchin J.R., Machine learning in catalysis', Nature Catalysis', 1(4), p. 230-232, (2018-04-01), doi:10.1038/s41929-018-0056-y, .
  20. Saravanan K., Kitchin J.R., Von Lilienfeld O.A., Keith J.A., Alchemical Predictions for Computational Catalysis: Potential and Limitations', Journal of Physical Chemistry Letters', 8(20), p. 5002-5007, (2017-10-19), doi:10.1021/acs.jpclett.7b01974, .
  21. Wittkamper J., Xu Z., Kombaiah B., Ram F., De Graef M., Kitchin J.R., Rohrer G.S., Salvador P.A., Competitive Growth of Scrutinyite (\xce\xb1-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates', Crystal Growth and Design', 17(7), p. 3929-3939, (2017-07-05), doi:10.1021/acs.cgd.7b00569, .
  22. Hjorth Larsen A., JOrgen Mortensen J., Blomqvist J., Castelli I.E., Christensen R., Dulak M., Friis J., Groves M.N., Hammer B., Hargus C., Hermes E.D., Jennings P.C., Bjerre Jensen P., Kermode J., Kitchin J.R., Leonhard Kolsbjerg E., Kubal J., Kaasbjerg K., Lysgaard S., Bergmann Maronsson J., Maxson T., Olsen T., Pastewka L., Peterson A., Rostgaard C., SchiOtz J., Schutt O., Strange M., Thygesen K.S., Vegge T., Vilhelmsen L., Walter M., Zeng Z., Jacobsen K.W., The atomic simulation environment - A Python library for working with atoms', Journal of Physics Condensed Matter', 29(27), 273002, (2017-06-07), doi:10.1088/1361-648X/aa680e, .
  23. Kitchin J.R., Van Gulick A.E., Zilinski L.D., Automating data sharing through authoring tools', International Journal on Digital Libraries', 18(2), p. 93-98, (2017-06-01), doi:10.1007/s00799-016-0173-7, .
  24. Boes J.R., Kitchin J.R., Neural network predictions of oxygen interactions on a dynamic Pd surface', Molecular Simulation', 43(5-6), p. 346-354, (2017-04-13), doi:10.1080/08927022.2016.1274984, .
  25. Geng F., Boes J.R., Kitchin J.R., First-principles study of the Cu-Pd phase diagram', Calphad: Computer Coupling of Phase Diagrams and Thermochemistry', 56, p. 224-229, (2017-03-01), doi:10.1016/j.calphad.2017.01.009, .
  26. Boes J.R., Kitchin J.R., Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations', Journal of Physical Chemistry C', 121(6), p. 3479-3487, (2017-02-16), doi:10.1021/acs.jpcc.6b12752, .
  27. Xu Z., Salvador P., Kitchin J.R., First-principles investigation of the epitaxial stabilization of oxide polymorphs: TiO2 on (Sr,Ba)TiO3 ', ACS Applied Materials and Interfaces', 9(4), p. 4106-4118, (2017-02-01), doi:10.1021/acsami.6b11791, .
  28. Kitchin J.R., Gellman A.J., High-throughput methods using composition and structure spread libraries', AIChE Journal', None, no pages found, (2016-01-01), doi:10.1002/aic.15294, .
  29. Calfa B.A., Kitchin J.R., Property prediction of crystalline solids from composition and crystal structure', AIChE Journal', None, no pages found, (2016-01-01), doi:10.1002/aic.15251, .
  30. Thirumalai H., Kitchin J.R., The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)', Surface Science', 650, p. 196-202, (2016-08-01), doi:10.1016/j.susc.2015.10.001, .
  31. Boes J.R., Groenenboom M.C., Keith J.A., Kitchin J.R., Neural network and ReaxFF comparison for Au properties', International Journal of Quantum Chemistry', None, no pages found, (2016-01-01), doi:10.1002/qua.25115, .
  32. Kitchin J.R., Data sharing in Surface Science', Surface Science', 647, p. 103-107, (2016-05-01), doi:10.1016/j.susc.2015.05.007, .
  33. Bligaard T., Bullock R.M., Campbell C.T., Chen J.G., Gates B.C., Gorte R.J., Jones C.W., Jones W.D., Kitchin J.R., Scott S.L., Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities', ACS Catalysis', 6(4), p. 2590-2602, (2016-04-01), doi:10.1021/acscatal.6b00183, .
  34. Hallenbeck A.P., Egbebi A., Resnik K.P., Hopkinson D., Anna S.L., Kitchin J.R., Comparative microfluidic screening of amino acid salt solutions for post-combustion CO2 capture', International Journal of Greenhouse Gas Control', 43, p. 189-197, (2015-12-01), doi:10.1016/j.ijggc.2015.10.026, .
  35. Watkins J.D., Siefert N.S., Zhou X., Myers C.R., Kitchin J.R., Hopkinson D.P., Nulwala H.B., Redox-Mediated Separation of Carbon Dioxide from Flue Gas', Energy and Fuels', 29(11), p. 7508-7515, (2015-11-19), doi:10.1021/acs.energyfuels.5b01807, .
  36. Xu Z., Kitchin J.R., Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs', Physical Chemistry Chemical Physics', 17(43), p. 28943-28949, (2015-09-30), doi:10.1039/c5cp04840k, .
  37. Curnan M.T., Kitchin J.R., Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals', Journal of Physical Chemistry C', 119(36), p. 21060-21071, (2015-09-10), doi:10.1021/acs.jpcc.5b05338, .
  38. Kitchin J.R., Examples of effective data sharing in scientific publishing', ACS Catalysis', 5(6), p. 3894-3899, (2015-06-05), doi:10.1021/acscatal.5b00538, .
  39. Michael J.D., Demeter E.L., Illes S.M., Fan Q., Boes J.R., Kitchin J.R., Alkaline electrolyte and fe impurity effects on the performance and active-phase structure of niooh thin films for OER catalysis applications', Journal of Physical Chemistry C', 119(21), p. 11475-11481, (2015-05-28), doi:10.1021/acs.jpcc.5b02458, .
  40. Gumuslu G., Kondratyuk P., Boes J.R., Morreale B., Miller J.B., Kitchin J.R., Gellman A.J., Correlation of electronic structure with catalytic activity: H2-D2 exchange across CuxPd1- x composition space', ACS Catalysis', 5(5), p. 3137-3147, (2015-05-01), doi:10.1021/cs501586t, .
  41. Xu Z., Joshi Y.V., Raman S., Kitchin J.R., Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U (V) method', Journal of Chemical Physics', 142(14), 144701, (2015-01-01), doi:10.1063/1.4916823, .
  42. Xu Z., Kitchin J.R., Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides', Journal of Chemical Physics', 142(10), 104703, (2015-03-14), doi:10.1063/1.4914093, .
  43. Xu Z., Rossmeisl J., Kitchin J.R., A linear response DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides', Journal of Physical Chemistry C', 119(9), p. 4827-4833, (2015-01-01), doi:10.1021/jp511426q, .
  44. Boes J.R., Gumuslu G., Miller J.B., Gellman A.J., Kitchin J.R., Estimating bulk-composition-dependent H2 adsorption energies on CuxPd1- x alloy (111) surfaces', ACS Catalysis', 5(2), p. 1020-1026, (2015-02-06), doi:10.1021/cs501585k, .
  45. Boes J.R., Kondratyuk P., Yin C., Miller J.B., Gellman A.J., Kitchin J.R., Core level shifts in Cu-Pd alloys as a function of bulk composition and structure', Surface Science', 640, p. 127-132, (2015-01-01), doi:10.1016/j.susc.2015.02.011, .
  46. Curnan M.T., Kitchin J.R., Effects of concentration, crystal structure, magnetism, and electronic structure method on first-principles oxygen vacancy formation energy trends in perovskites', Journal of Physical Chemistry C', 118(49), p. 28776-28790, (2014-12-11), doi:None, .
  47. Xu Z., Kitchin J.R., Probing the coverage dependence of site and adsorbate configurational correlations on (111) surfaces of late transition metals', Journal of Physical Chemistry C', 118(44), p. 25597-25602, (2014-01-01), doi:10.1021/jp508805h, .
  48. Xu Z., Kitchin J.R., Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces', Catalysis Communications', 52, p. 60-64, (2014-07-05), doi:10.1016/j.catcom.2013.10.028, .
  49. Demeter E.L., Hilburg S.L., Washburn N.R., Collins T.J., Kitchin J.R., Electrocatalytic oxygen evolution with an immobilized TAML activator', Journal of the American Chemical Society', 136(15), p. 5603-5606, (2014-04-16), doi:10.1021/ja5015986, .
  50. Thompson R.L., Shi W., Albenze E., Kusuma V.A., Hopkinson D., Damodaran K., Lee A.S., Kitchin J.R., Luebke D.R., Nulwala H., Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquids', RSC Advances', 4(25), p. 12748-12755, (2014-03-17), doi:10.1039/c3ra47097k, .
  51. Mehta P., Salvador P.A., Kitchin J.R., Identifying potential BO2 oxide polymorphs for epitaxial growth candidates', ACS Applied Materials and Interfaces', 6(5), p. 3630-3639, (2014-03-12), doi:10.1021/am4059149, .
  52. Miller S.D., Pushkarev V.V., Gellman A.J., Kitchin J.R., Simulating temperature programmed desorption of oxygen on Pt(111) using DFT derived coverage dependent desorption barriers', Topics in Catalysis', 57(1-4), p. 106-117, (2014-02-01), doi:10.1007/s11244-013-0166-3, .
  53. Hallenbeck A.P., Kitchin J.R., Effects of O2 and SO2 on the capture capacity of a primary-amine based polymeric CO2 sorbent', Industrial and Engineering Chemistry Research', 52(31), p. 10788-10794, (2013-08-07), doi:10.1021/ie400582a, .
  54. Mao J.X., Lee A.S., Kitchin J.R., Nulwala H.B., Luebke D.R., Damodaran K., Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study', Journal of Molecular Structure', 1038, p. 12-18, (2013-04-24), doi:10.1016/j.molstruc.2013.01.046, .
  55. Calle-Vallejo F., Inoglu N.G., Su H.-Y., Martinez J.I., Man I.C., Koper M.T.M., Kitchin J.R., Rossmeisl J., Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides', Chemical Science', 4(3), p. 1245-1249, (2013-03-01), doi:10.1039/c2sc21601a, .
  56. Lee A.S., Eslick J.C., Miller D.C., Kitchin J.R., Comparisons of amine solvents for post-combustion CO2 capture: A multi-objective analysis approach', International Journal of Greenhouse Gas Control', 18, p. 68-74, (2013-10-01), doi:10.1016/j.ijggc.2013.06.020, .
  57. Lee A.S., Kitchin J.R., Chemical and molecular descriptors for the reactivity of amines with CO 2 ', Industrial and Engineering Chemistry Research', 51(42), p. 13609-13618, (2012-10-24), doi:10.1021/ie301419q, .
  58. Rubin E.S., Mantripragada H., Marks A., Versteeg P., Kitchin J., The outlook for improved carbon capture technology', Progress in Energy and Combustion Science', 38(5), p. 630-671, (2012-10-01), doi:10.1016/j.pecs.2012.03.003, .
  59. Akhade S.A., Kitchin J.R., Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces', Journal of Chemical Physics', 137(8), 084703, (2012-08-28), doi:10.1063/1.4746117, .
  60. Landon J., Demeter E., Inoglu N., Keturakis C., Wachs I.E., Vasic R., Frenkel A.I., Kitchin J.R., Spectroscopic characterization of mixed Fe-Ni oxide electrocatalysts for the oxygen evolution reaction in alkaline electrolytes', ACS Catalysis', 2(8), p. 1793-1801, (2012-08-03), doi:10.1021/cs3002644, .
  61. Chao R., Munprom R., Petrova R., Gerdes K., Kitchin J.R., Salvador P.A., Structure and relative thermal stability of mesoporous (La, Sr) MnO 3powders prepared using evaporation-induced self-assembly methods', Journal of the American Ceramic Society', 95(7), p. 2339-2346, (2012-07-01), doi:10.1111/j.1551-2916.2012.05236.x, .
  62. Kitchin J., Preface: Trends in computational catalysis', Topics in Catalysis', 55(5-6), p. 227-228, (2012-06-01), doi:10.1007/s11244-012-9808-0, .
  63. Alesi W.R., Kitchin J.R., Evaluation of a primary amine-functionalized ion-exchange resin for CO \n 2 capture', Industrial and Engineering Chemistry Research', 51(19), p. 6907-6915, (2012-05-16), doi:10.1021/ie300452c, .
  64. Akhade S.A., Kitchin J.R., Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites', Journal of Chemical Physics', 135(10), 104702, (2011-09-14), doi:10.1063/1.3631948, .
  65. Man I.C., Su H.-Y., Calle-Vallejo F., Hansen H.A., Martinez J.I., Inoglu N.G., Kitchin J., Jaramillo T.F., Norskov J.K., Rossmeisl J., Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces', ChemCatChem', 3(7), p. 1159-1165, (2011-07-11), doi:10.1002/cctc.201000397, .
  66. Inoglu N., Kitchin J.R., Identification of sulfur-tolerant bimetallic surfaces using dft parametrized models and atomistic thermodynamics', ACS Catalysis', 1(4), p. 399-407, (2011-04-01), doi:10.1021/cs200039t, .
  67. Miller S.D., Inoglu N., Kitchin J.R., Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces', Journal of Chemical Physics', 134(10), 104709, (2011-03-14), doi:10.1063/1.3561287, .
  68. Landon J., Kitchin J.R., Electrochemical concentration of carbon dioxide from an oxygen/carbon dioxide containing gas stream', Journal of the Electrochemical Society', 157(8), no pages found, (2010-07-23), doi:10.1149/1.3432440, .
  69. Inoglu N., Kitchin J.R., Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces', Physical Review B - Condensed Matter and Materials Physics', 82(4), 045414, (2010-07-16), doi:10.1103/PhysRevB.82.045414, .
  70. Inoglu N., Kitchin J.R., New solid-state table: Estimating d-band characteristics for transition metal atoms', Molecular Simulation', 36(7-8), p. 633-638, (2010-06-01), doi:10.1080/08927022.2010.481794, .
  71. Pennline H.W., Granite E.J., Luebke D.R., Kitchin J.R., Landon J., Weiland L.M., Separation of CO2 from flue gas using electrochemical cells', Fuel', 89(6), p. 1307-1314, (2010-06-01), doi:10.1016/j.fuel.2009.11.036, .
  72. Alesi Jr. W.R., Gray M., Kitchin J.R., CO2 adsorption on supported molecular amidine systems on activated carbon', ChemSusChem', 3(8), p. 948-956, (2010-08-01), doi:10.1002/cssc.201000056, .
  73. Tierney H.L., Baber A.E., Kitchin J.R., Sykes E.C.H., Hydrogen dissociation and spillover on individual isolated palladium atoms', Physical Review Letters', 103(24), 246102, (2009-12-10), doi:10.1103/PhysRevLett.103.246102, .
  74. Miller S.D., Kitchin J.R., Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces', Molecular Simulation', 35(10-11), p. 920-927, (2009-09-01), doi:10.1080/08927020902833137, .
  75. Inolu N., Kitchin J.R., Sulphur poisoning of water-gas shift catalysts: Site blocking and electronic structure modification', Molecular Simulation', 35(10-11), p. 936-941, (2009-09-01), doi:10.1080/08927020902833129, .
  76. Kitchin J.R., Correlations in coverage-dependent atomic adsorption energies on Pd(111)', Physical Review B - Condensed Matter and Materials Physics', 79(20), 205412, (2009-05-01), doi:10.1103/PhysRevB.79.205412, .
  77. Han J.W., Kitchin J.R., Sholl D.S., Step decoration of chiral metal surfaces', Journal of Chemical Physics', 130(12), 124710, (2009-04-08), doi:10.1063/1.3096964, .
  78. Miller S.D., Kitchin J.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), p. 794-801, (2009-03-01), doi:10.1016/j.susc.2009.01.021, .
  79. Inoglu N., 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), p. 188-194, (2009-01-25), doi:10.1016/j.jcat.2008.11.020, .