All Stories

  1. Spin-informed universal graph neural networks for simulating magnetic ordering

    Article • Proceedings of the National Academy of Sciences, July 2025, Proceedings of the National Academy of Sciences

    Professor John R Kitchin

  2. Machine-learning accelerated geometry optimization in molecular simulation

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Professor John R Kitchin

  3. Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Professor John R Kitchin

  4. Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics

    Article • Catalysis Today, March 2018, Elsevier

    Professor John R Kitchin

  5. A density functional theory parameterised neural network model of zirconia

    Article • Molecular Simulation, January 2018, Taylor & Francis

    Professor John R Kitchin

  6. Alchemical Predictions for Computational Catalysis: Potential and Limitations

    Article • The Journal of Physical Chemistry Letters, September 2017, American Chemical Society (ACS)

    Professor John R Kitchin

  7. Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates

    Article • Crystal Growth & Design, June 2017, American Chemical Society (ACS)

    Professor Paul Andrew Salvador, Professor John R Kitchin

  8. Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations

    Article • The Journal of Physical Chemistry C, February 2017, American Chemical Society (ACS)

    Professor John R Kitchin, Jacob R Boes

  9. Final report for DESC0004031

    Article • August 2016, Office of Scientific and Technical Information (OSTI)

    Professor John R Kitchin

  10. Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

    Article • ACS Catalysis, August 2016, American Chemical Society (ACS)

    Professor John R Kitchin

  11. The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)

    Article • Surface Science, August 2016, Elsevier

    Professor John R Kitchin

  12. Automating data sharing through authoring tools

    Article • International Journal on Digital Libraries, June 2016, Springer Science + Business Media

    Professor John R Kitchin

  13. Data sharing

    Article • Surface Science, May 2016, Elsevier

    Professor John R Kitchin

  14. Property prediction of crystalline solids from composition and crystal structure

    Article • AIChE Journal, April 2016, Wiley

    Professor John R Kitchin

  15. Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

    Article • ACS Catalysis, April 2016, American Chemical Society (ACS)

    Professor John R Kitchin

  16. Neural network and ReaxFF comparison for Au properties

    Article • International Journal of Quantum Chemistry, March 2016, Wiley

    Jacob R Boes, Professor John R Kitchin

  17. Comparative microfluidic screening of amino acid salt solutions for post-combustion CO2 capture

    Article • International Journal of Greenhouse Gas Control, December 2015, Elsevier

    Professor John R Kitchin

  18. Redox-Mediated Separation of Carbon Dioxide from Flue Gas

    Article • Energy & Fuels, October 2015, American Chemical Society (ACS)

    Professor John R Kitchin

  19. Calculated x-ray photoelectron spectroscopy core level shifts for alloys

    Article • Surface Science, October 2015, Elsevier

    Professor John R Kitchin, Jacob R Boes

  20. Data sharing

    Article • ACS Catalysis, June 2015, American Chemical Society (ACS)

    Professor John R Kitchin

  21. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear responseUand a DFT +U(V) method

    Article • The Journal of Chemical Physics, April 2015, American Institute of Physics

    Professor John R Kitchin

  22. Trends in the reactivity of dopant atoms in metal oxides

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Professor John R Kitchin

  23. Oxygen evolution activity trends on metal oxides

    Article • The Journal of Physical Chemistry C, March 2015, American Chemical Society (ACS)

    Professor John R Kitchin

  24. Composition dependent alloy reactivity

    Article • ACS Catalysis, February 2015, American Chemical Society (ACS)

    Professor John R Kitchin, Jacob R Boes

  25. Improving catalysts by changing their crystal structure

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor John R Kitchin

  26. What properties affect oxygen vacancy formation in perovskites?

    Article • The Journal of Physical Chemistry C, December 2014, American Chemical Society (ACS)

    Professor John R Kitchin

  27. Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals

    Article • The Journal of Physical Chemistry C, November 2014, American Chemical Society (ACS)

    Professor John R Kitchin

  28. Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces

    Article • Catalysis Communications, July 2014, Elsevier

    Professor John R Kitchin

  29. Electrocatalytic Oxygen Evolution with an Immobilized TAML Activator

    Article • Journal of the American Chemical Society, April 2014, American Chemical Society (ACS)

    Professor John R Kitchin

  30. Identifying Potential BO2Oxide Polymorphs for Epitaxial Growth Candidates

    Article • ACS Applied Materials & Interfaces, March 2014, American Chemical Society (ACS)

    Professor John R Kitchin, Professor Paul Andrew Salvador

  31. Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquids

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Hunaid B Nulwala, Professor John R Kitchin

  32. Simulating Temperature Programmed Desorption of Oxygen on Pt(111) Using DFT Derived Coverage Dependent Desorption Barriers

    Article • Topics in Catalysis, October 2013, Springer Science + Business Media

    Professor John R Kitchin

  33. Effects of O2and SO2on the Capture Capacity of a Primary-Amine Based Polymeric CO2Sorbent

    Article • Industrial & Engineering Chemistry Research, August 2013, American Chemical Society (ACS)

    Professor John R Kitchin

  34. ChemInform Abstract: Coverage Dependent Adsorption Properties of Atomic Adsorbates on Late Transition Metal Surfaces

    Article • ChemInform, January 2013, Wiley

    Professor John R Kitchin

  35. Chemical and Molecular Descriptors for the Reactivity of Amines with CO2

    Article • Industrial & Engineering Chemistry Research, October 2012, American Chemical Society (ACS)

    Professor John R Kitchin

  36. The outlook for improved carbon capture technology

    Article • Progress in Energy and Combustion Science, October 2012, Elsevier

    Professor John R Kitchin

  37. Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces

    Article • The Journal of Chemical Physics, August 2012, American Institute of Physics

    Professor John R Kitchin

  38. Spectroscopic Characterization of Mixed Fe–Ni Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Electrolytes

    Article • ACS Catalysis, August 2012, American Chemical Society (ACS)

    Professor John R Kitchin

  39. Structure and Relative Thermal Stability of Mesoporous (La,Sr)MnO3Powders Prepared Using Evaporation-Induced Self-Assembly Methods

    Article • Journal of the American Ceramic Society, July 2012, Wiley

    Professor John R Kitchin, Professor Paul Andrew Salvador

  40. Commercially available CO2 capture sorbent

    Article • Industrial & Engineering Chemistry Research, May 2012, American Chemical Society (ACS)

    Professor John R Kitchin

  41. Preface: Trends in Computational Catalysis

    Article • Topics in Catalysis, May 2012, Springer Science + Business Media

    Professor John R Kitchin

  42. Coverage dependent adsorption properties of atomic adsorbates on late transition metal surfaces

    Article • February 2012, Royal Society of Chemistry

    Professor John R Kitchin

  43. Modeling Coverage Dependence in Surface Reaction Networks

    Article • February 2012, Office of Scientific and Technical Information (OSTI)

    Professor John R Kitchin

  44. Predicting the electronic structure of perovskites

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Professor John R Kitchin

  45. Identification of Sulfur-Tolerant Bimetallic Surfaces Using DFT Parametrized Models and Atomistic Thermodynamics

    Article • ACS Catalysis, April 2011, American Chemical Society (ACS)

    Professor John R Kitchin

  46. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

    Article • ChemCatChem, March 2011, Wiley

    Professor John R Kitchin

  47. Coverage dependent oxygen adsorption energies

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor John R Kitchin

  48. Preparation of Mesoporous La

    Article • January 2011, The Electrochemical Society

    Professor John R Kitchin, Professor Paul Andrew Salvador

  49. CO2 Adsorption on Supported Molecular Amidine Systems on Activated Carbon

    Article • ChemSusChem, August 2010, Wiley

    Professor John R Kitchin

  50. Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

    Article • Physical Review B, July 2010, American Physical Society (APS)

    Professor John R Kitchin

  51. Separation of CO2 from flue gas using electrochemical cells

    Article • Fuel, June 2010, Elsevier

    Professor John R Kitchin

  52. New solid-state table: estimating d-band characteristics for transition metal atoms

    Article • Molecular Simulation, June 2010, Taylor & Francis

    Professor John R Kitchin

  53. Electrochemical Concentration of Carbon Dioxide from an Oxygen/Carbon Dioxide Containing Gas Stream

    Article • Journal of The Electrochemical Society, January 2010, The Electrochemical Society

    Professor John R Kitchin

  54. Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms

    Article • Physical Review Letters, December 2009, American Physical Society (APS)

    Professor John R Kitchin

  55. Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

    Article • Molecular Simulation, August 2009, Taylor & Francis

    Professor John R Kitchin

  56. Sulphur poisoning of water-gas shift catalysts: site blocking and electronic structure modification

    Article • Molecular Simulation, August 2009, Taylor & Francis

    Professor John R Kitchin

  57. Correlations in coverage-dependent atomic adsorption energies on Pd(111)

    Article • Physical Review B, May 2009, American Physical Society (APS)

    Professor John R Kitchin

  58. Step decoration of chiral metal surfaces

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Professor John R Kitchin

  59. Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects

    Article • Surface Science, March 2009, Elsevier

    Professor John R Kitchin

  60. Atomistic thermodynamics study of the adsorption and the effects of water–gas shift reactants on Cu catalysts under reaction conditions

    Article • Journal of Catalysis, January 2009, Elsevier

    Professor John R Kitchin

  61. Rotational isomeric state theory applied to the stiffness prediction of an anion polymer electrolyte membrane

    Article • March 2008, SPIE

    Professor John R Kitchin

  62. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag 3 Pd ( 111 ) in oxygen atmospheres

    Article • Physical Review B, February 2008, American Physical Society (APS)

    Professor John R Kitchin

  63. Response to “Comment on ‘Trends in the Exchange Current for Hydrogen Evolution’ [J. Electrochem. Soc., 152, J23 (2005)]”

    Article • Journal of The Electrochemical Society, January 2006, The Electrochemical Society

    Professor John R Kitchin

  64. Trends in the chemical properties of early transition metal carbide surfaces: A density functional study

    Article • Catalysis Today, July 2005, Elsevier

    Professor John R Kitchin

  65. Trends in the Exchange Current for Hydrogen Evolution

    Article • Journal of The Electrochemical Society, January 2005, The Electrochemical Society

    Professor John R Kitchin

  66. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

    Article • The Journal of Physical Chemistry B, November 2004, American Chemical Society (ACS)

    Professor John R Kitchin

  67. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

    Professor John R Kitchin

  68. A four-point probe correlation of oxygen sensitivity to changes in surface resistivity of TiO2(001) and Pd-modified TiO2(001)

    Article • Surface Science, November 2003, Elsevier

    Professor John R Kitchin

  69. 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

    Article • Surface Science, October 2003, Elsevier

    Professor John R Kitchin

  70. A comparison of gold and molybdenum nanoparticles on TiO2() 1×2 reconstructed single crystal surfaces

    Article • Surface Science, March 2003, Elsevier

    Professor John R Kitchin

  71. H 3 PW 12 O 40 -functionalized tip for scanning tunneling microscopy

    Article • Proceedings of the National Academy of Sciences, April 2002, Proceedings of the National Academy of Sciences

    Professor John R Kitchin

  72. Preparation and Characterization of a Bis-Semiquinone: a Bidentate Dianion Biradical

    Article • The Journal of Organic Chemistry, June 1995, American Chemical Society (ACS)

    Professor John R Kitchin

  73. Density functional theory studies of alloys in heterogeneous catalysis

    Article • Royal Society of Chemistry

    Professor John R Kitchin