Publications

140 journal articles

Google Scholar ORCID Paper summaries

Preprints

Benchmarking Machine Learning Fault Detection Methods on the Tennessee Eastman Process DatasetLyu N., Botcha S., Kulkarni E., Pagaria S., Alves V., Sunshine E.M., Kitchin J.R. ChemRxiv (2025). Preprint Scholar
UMA: A Family of Universal Models for AtomsWood B.M., Dzamba M., Fu X., Gao M., Shuaibi M., Barroso-Luque L., Abdelmaqsoud K., Gharakhanyan V., Kitchin J.R., Levine D.S., Michel K., Sriram A., … arXiv (2025). Preprint Scholar
Generative machine learning approaches to optimizationAlves V., Kitchin J.R. ChemRxiv (2025). Preprint Scholar
Beyond Force Metrics: Pre-Training MLFFs for Stable MD SimulationsMaheshwari S., Ock J., Kolluru A., Barati Farimani A., Kitchin J.R. arXiv (2025). Preprint Scholar

2026

Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular ModelingNunes‐Alves A., Amaro R.E., Choong Y.S., Cournia Z., He X., Isayev O., Kirchmair J., Kitchin J.R., Naidoo K.J., Nguyen D.D., Palermo G., Soares T.A., … Journal of Chemical Information and Modeling, 66(17), 10447-10449 (2026). Journal Scholar Summary
Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklistXin H., Kitchin J.R., Lopez N., Schweitzer N.M., Abolhasani M., Artrith N., Arnadottir L., Choudhary K., Ding R., Frenkel A.I., Gauthier J.A., Goldsmith B.R., … Chem Catalysis, 6(8), 101755 (2026). Journal Scholar Summary
Fine-tuning universal machine learning potentials for transition state search in surface catalysisCheula R., Andersen M., Kitchin J.R. npj Computational Materials (2026). Journal Scholar Summary
Computational design of ductile additively manufactured tungsten-based refractory alloysAbdelmaqsoud K., Sinclair D., Karra V.S.S.A., Taheri-Mousavi S.M., Widom M., Webler B.A., Kitchin J.R. Computational Materials Science, 270, 114735 (2026). Journal Scholar Summary
Advancing Reproducibility and Open Data in Theoretical and Computational ChemistryAmaro R.E., Batista V., Blumberger J., Choong Y.S., Corminboeuf C., Cournia Z., Cui Q., De Vivo M., Evangelista F.A., Gao Y.Q., Ghosh D., He X., …, Kitchin J.R. Journal of Chemical Theory and Computation, 22(9), 4199-4200 (2026). Journal Scholar Summary
Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactionsMedford A.J., Whittaker T.N., Kreitz B., Flaherty D.W., Kitchin J.R. Current Opinion in Chemical Engineering, 51, 101232 (2026). Journal Scholar Summary
Roadmap for transforming heterogeneous catalysis with artificial intelligenceXin H., Kitchin J.R., Lopez N., Schweitzer N.M., Artrith N., Che F., Grabow L.C., Gunasooriya G.T.K.K., Kulik H.J., Laino T., Li H., Linic S., … Nature Catalysis, 9(2), 102-111 (2026). Journal Scholar Summary
A simultaneous approach for training neural differential-algebraic systems of equationsLueg L.R., Alves V., Schicksnus D., Kitchin J.R., Laird C.D., Biegler L.T. Computational Optimization and Applications (2026). Journal Scholar Summary

2025

Uncertainty quantification in graph neural networks with shallow ensemblesVinchurkar T., Abdelmaqsoud K., Kitchin J.R. Machine Learning: Science and Technology, 6(4), 045007 (2025). Journal Scholar Summary
Science acceleration and accessibility with self-driving labsCanty R.B., Bennett J.A., Brown K.A., Buonassisi T., Kalinin S.V., Kitchin J.R., Maruyama B., Moore R.G., Schrier J., Seifrid M., Sun S., Vegge T., … Nature Communications, 16(1), 3856 (2025). Journal Scholar Summary
Multiscale Perturbation Methods for Dynamic/Programmable CatalysisColombo Tedesco C., Laird C.D., Kitchin J.R., Khair A.S. Industrial and Engineering Chemistry Research, 64(45), 21438-21448 (2025). Journal Scholar Summary
Hyperplane decision trees as piecewise linear surrogate models for chemical process designSunshine E.M., Colombo Tedesco C., Akhade S.A., McNenly M.J., Kitchin J.R., Laird C.D. Computers and Chemical Engineering, 202, 109204 (2025). Journal Scholar Summary
Autonomous catalysis research with human–AI–robot collaborationOrouji N., Bennett J.A., Canty R.B., Qi L., Sun S., Majumdar P., Liu C., Lopez N., Schweitzer N.M., Kitchin J.R., Xin H., Abolhasani M. Nature Catalysis, 8(11), 1135-1145 (2025). Journal Scholar Summary
How Electrolyte pH Affects the Oxygen Reduction ReactionBender J.T., Sanspeur R.Y., Bueno Ponce N., Valles A.E., Uvodich A.K., Milliron D.J., Kitchin J.R., Resasco J. Journal of the American Chemical Society, 147(41), 37819-37832 (2025). Journal Scholar Summary
Towards agentic science for advancing scientific discoveryXin H., Kitchin J.R., Kulik H.J. Nature Machine Intelligence, 7(9), 1373-1375 (2025). Journal Scholar Summary
Spin-informed universal graph neural networks for simulating magnetic orderingXu W., Sanspeur R.Y., Kolluru A., Deng B., Harrington P., Farrell S., Reuter K., Kitchin J.R. Proceedings of the National Academy of Sciences of the United States of America, 122(27), e2422973122 (2025). Journal Scholar Summary
A classification-based methodology for the estimation of binary surfactant critical micelle concentrationsChilkunda C.R., Kitchin J.R., Tilton R.D. Digital Discovery, 4(6), 1449-1456 (2025). Journal Scholar Summary
Integrated Systems-to-Atoms (S2A) Framework for Designing Resilient and Efficient Hydrogen Infrastructure SolutionsYuan M., Bucci G., Chatterjee T., Deo S., Kitchin J.R., Laird C.D., Li W., Moore T., Myers C., Sun W., Sunshine E.M., Wang B.-X., … Energy and Fuels, 39(14), 7119-7128 (2025). Journal Scholar Summary
CatTSunami: Accelerating Transition State Energy Calculations with Pretrained Graph Neural NetworksWander B., Shuaibi M., Kitchin J.R., Ulissi Z.W., Zitnick C.L. ACS Catalysis, 15(7), 5283-5294 (2025). Journal Scholar Summary
Multiscale optimization of formic acid dehydrogenation process via linear model decision tree surrogatesSunshine E.M., Bucci G., Chatterjee T., Deo S., Ehlinger V.M., Li W., Moore T., Myers C., Sun W., Wang B.-X., Yuan M., Kitchin J.R., … Computers and Chemical Engineering, 194, 108921 (2025). Journal Scholar Summary
Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous CatalysisWander B., Musielewicz J., Cheula R., Kitchin J.R. Journal of Physical Chemistry C, 129(7), 3510-3521 (2025). Journal Scholar Summary
Beyond the fourth paradigm of modeling in chemical engineeringKitchin J.R., Alves V.M.C., Laird C.D. Nature Chemical Engineering, 2(1), 11-13 (2025). Journal Scholar Summary

2024

Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space DistancesMusielewicz J., Lan J., Uyttendaele M., Kitchin J.R. Journal of Physical Chemistry C, 128(49), 20799-20810 (2024). Journal Scholar Summary
Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facetsSharma U., Nguyen A., Kitchin J.R., Ulissi Z.W., Janik M.J. Journal of Catalysis, 440, 115795 (2024). Journal Scholar Summary
Unifying theory of electronic descriptors of metal surfaces upon perturbationHuang Y., Wang S.-H., Kamanuru M., Achenie L.E.K., Kitchin J.R., Xin H. Physical Review B, 110(12), L121404 (2024). Journal Scholar Summary
The Potential of Zero Total Charge Predicts Cation Effects for the Oxygen Reduction ReactionBender J.T., Sanspeur R.Y., Valles A.E., Uvodich A.K., Milliron D.J., Kitchin J.R., Resasco J. ACS Energy Letters, 9(9), 4724-4733 (2024). Journal Scholar Summary
Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral SurfacesAbdelmaqsoud K., Radetic M., Fernandez-Caban C., Widom M., Kitchin J.R., Gellman A.J. Journal of Physical Chemistry C, 128(33), 13879-13887 (2024). Journal Scholar Summary
Investigating the error imbalance of large-scale machine learning potentials in catalysisAbdelmaqsoud K., Shuaibi M., Kolluru A., Cheula R., Kitchin J.R. Catalysis Science and Technology, 14(20), 5899-5908 (2024). Journal Scholar Summary
Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental DataBroderick K., Burnley R.A., Gellman A.J., Kitchin J.R. ChemPhysChem, 25(13), e202400073 (2024). Journal Scholar Summary
Pourbaix Machine Learning Framework Identifies Acidic Water Oxidation Catalysts Exhibiting Suppressed Ruthenium DissolutionAbed J., Heras-Domingo J., Sanspeur R.Y., Luo M., Alnoush W., Meira D.M., Wang H., Wang J., Zhou J., Zhou D., Fatih K., Kitchin J.R., … Journal of the American Chemical Society, 146(23), 15740-15750 (2024). Journal Scholar Summary
Cyclic Steady-State Simulation and Waveform Design for Dynamic/Programmable CatalysisTedesco C.C., Kitchin J.R., Laird C.D. Journal of Physical Chemistry C, 128(22), 8993-9002 (2024). Journal Scholar Summary
Exploratory mapping of tumor associated macrophage nanoparticle article abstracts using an eLDA topic modeling machine learning approachBrown C., Bilynsky C.S.M., Gainey M., Young S., Kitchin J., Wayne E.C. PLoS ONE, 19(6 June), e0304505 (2024). Journal Scholar Summary
Generalization of graph-based active learning relaxation strategies across materialsWang X., Musielewicz J., Tran R., Kumar Ethirajan S., Fu X., Mera H., Kitchin J.R., Kurchin R.C., Ulissi Z.W. Machine Learning: Science and Technology, 5(2), 025018 (2024). Journal Scholar Summary
Circumventing data imbalance in magnetic ground state data for magnetic moment predictionsSanspeur R.Y., Kitchin J.R. Machine Learning: Science and Technology, 5(1), 015023 (2024). Journal Scholar Summary
Controlling Bond Scission Pathways of Isopropanol on Fe- and Pt-Modified Mo2N Model Surfaces and Powder CatalystsPorter W.N., Mera H.A., Liao W., Lin Z., Liu P., Kitchin J.R., Chen J.G. ACS Catalysis, 14(3), 1653-1662 (2024). Journal Scholar Summary

2023

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data SetGarrison A.G., Heras-Domingo J., Kitchin J.R., dos Passos Gomes G., Ulissi Z.W., Blau S.M. Journal of Chemical Information and Modeling, 63(24), 7642-7654 (2023). Journal Scholar Summary
Chemical Properties from Graph Neural Network-Predicted Electron DensitiesSunshine E.M., Shuaibi M., Ulissi Z.W., Kitchin J.R. Journal of Physical Chemistry C, 127(48), 23459-23466 (2023). Journal Scholar Summary
Sequential Sampling Methods for Finding Classification Boundaries in Engineering ApplicationsBhat M., Kitchin J.R. Industrial and Engineering Chemistry Research, 62(37), 15326-15339 (2023). Journal Scholar Summary
An inverse mapping approach for process systems engineering using automatic differentiation and the implicit function theoremAlves V., Kitchin J.R., Lima F.V. AIChE Journal, 69(9), e18119 (2023). Journal Scholar Summary
Beyond independent error assumptions in large GNN atomistic modelsOck J., Tian T., Kitchin J., Ulissi Z. Journal of Chemical Physics, 158(21), 214702 (2023). Journal Scholar Summary
WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction ConditionsSanspeur R.Y., Heras-Domingo J., Kitchin J.R., Ulissi Z. Journal of Chemical Information and Modeling, 63(8), 2427-2437 (2023). Journal Scholar Summary
High throughput discovery of ternary Cu-Fe-Ru alloy catalysts for photo-driven hydrogen productionBhat M., Simon Z.C., Talledo S., Sen R., Smith J.H., Bernhard S., Millstone J.E., Kitchin J.R. Reaction Chemistry and Engineering, 8(7), 1738-1746 (2023). Journal Scholar Summary
Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptionsBroderick K., Lopato E., Wander B., Bernhard S., Kitchin J., Ulissi Z. Applied Catalysis B: Environmental, 320, 121959 (2023). Journal Scholar Summary

2022

Neural network embeddings based similarity search method for atomistic systemsYang Y., Liu M., Kitchin J.R. Digital Discovery, 1(5), 636-644 (2022). Journal Scholar Summary
Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst DiscoveryKolluru A., Shuaibi M., Palizhati A., Shoghi N., Das A., Wood B., Zitnick C.L., Kitchin J.R., Ulissi Z.W. ACS Catalysis, 12(14), 8572-8581 (2022). Journal Scholar Summary
Model-Specific to Model-General Uncertainty for Physical PropertiesZhan N., Kitchin J.R. Industrial and Engineering Chemistry Research, 61(24), 8368-8377 (2022). Journal Scholar Summary
Uncertainty quantification in machine learning and nonlinear least squares regression modelsZhan N., Kitchin J.R. AIChE Journal, 68(6), e17516 (2022). Journal Scholar Summary
Evaluation of the degree of rate control via automatic differentiationYang Y., Achar S.K., Kitchin J.R. AIChE Journal, 68(6), e17653 (2022). Journal Scholar Summary
Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen productionBhat M., Lopato E.M., Simon Z.C., Millstone J.E., Bernhard S., Kitchin J.R. Reaction Chemistry and Engineering, 7(3), 599-608 (2022). Journal Scholar Summary
Simulating Segregation in a Ternary Cu-Pd-Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo SimulationsYang Y., Guo Z., Gellman A.J., Kitchin J.R. Journal of Physical Chemistry C, 126(4), 1800-1808 (2022). Journal Scholar Summary
Ligand Enhanced Activity of In Situ Formed Nanoparticles for Photocatalytic Hydrogen EvolutionSimon Z.C., Lopato E.M., Bhat M., Moncure P.J., Bernhard S.M., Kitchin J.R., Bernhard S., Millstone J.E. ChemCatChem, 14(2), e202101551 (2022). Journal Scholar Summary

2021

Machine-learning accelerated geometry optimization in molecular simulationYang Y., Jimenez-Negron O.A., Kitchin J.R. Journal of Chemical Physics, 154(23), 234704 (2021). Journal Scholar Summary
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate modelsLiu M., Yang Y., Kitchin J.R. Journal of Chemical Physics, 154(13), 134701 (2021). Journal Scholar Summary
Acceleration of catalyst discovery with easy, fast, and reproducible computational alchemyGriego C.D., Kitchin J.R., Keith J.A. International Journal of Quantum Chemistry, 121(1), e26380 (2021). Journal Scholar Summary

2020

SingleNN: Modified Behler-Parrinello Neural Network with Shared Weights for Atomistic Simulations with TransferabilityLiu M., Kitchin J.R. Journal of Physical Chemistry C, 124(32), 17811-17818 (2020). Journal Scholar Summary
Parallelized Screening of Characterized and DFT-Modeled Bimetallic Colloidal Cocatalysts for Photocatalytic Hydrogen EvolutionLopato 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. ACS Catalysis, 10(7), 4244-4252 (2020). Journal Scholar Summary

2019

2018

Modeling palladium surfaces with density functional theory, neural networks and molecular dynamicsGao T., Kitchin J.R. Catalysis Today, 312, 132-140 (2018). Journal Scholar Summary
A density functional theory parameterised neural network model of zirconiaWang C., Tharval A., Kitchin J.R. Molecular Simulation, 44(8), 623-630 (2018). Journal Scholar Summary

2017

Alchemical Predictions for Computational Catalysis: Potential and LimitationsSaravanan K., Kitchin J.R., Von Lilienfeld O.A., Keith J.A. Journal of Physical Chemistry Letters, 8(20), 5002-5007 (2017). Journal Scholar Summary
Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 SubstratesWittkamper J., Xu Z., Kombaiah B., Ram F., De Graef M., Kitchin J.R., Rohrer G.S., Salvador P.A. Crystal Growth and Design, 17(7), 3929-3939 (2017). Journal Scholar Summary
The atomic simulation environment - A Python library for working with atomsHjorth 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., …, Kitchin J.R. Journal of Physics Condensed Matter, 29(27), 273002 (2017). Journal Scholar Summary
Automating data sharing through authoring toolsKitchin J.R., Van Gulick A.E., Zilinski L.D. International Journal on Digital Libraries, 18(2), 93-98 (2017). Journal Scholar Summary
Neural network predictions of oxygen interactions on a dynamic Pd surfaceBoes J.R., Kitchin J.R. Molecular Simulation, 43(5-6), 346-354 (2017). Journal Scholar Summary
First-principles study of the Cu-Pd phase diagramGeng F., Boes J.R., Kitchin J.R. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 56, 224-229 (2017). Journal Scholar Summary
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo SimulationsBoes J.R., Kitchin J.R. Journal of Physical Chemistry C, 121(6), 3479-3487 (2017). Journal Scholar Summary
First-principles investigation of the epitaxial stabilization of oxide polymorphs: TiO2 on (Sr,Ba)TiO3Xu Z., Salvador P., Kitchin J.R. ACS Applied Materials and Interfaces, 9(4), 4106-4118 (2017). Journal Scholar Summary

2016

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction ReactionDeshpande S., Kitchin J.R., Viswanathan V. ACS Catalysis, 6(8), 5251-5259 (2016). Journal Scholar Summary
Property prediction of crystalline solids from composition and crystal structureCalfa B.A., Kitchin J.R. AIChE Journal, 62(8), 2605-2613 (2016). Journal Scholar Summary
The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)Thirumalai H., Kitchin J.R. Surface Science, 650, 196-202 (2016). Journal Scholar Summary
Neural network and ReaxFF comparison for Au propertiesBoes J.R., Groenenboom M.C., Keith J.A., Kitchin J.R. International Journal of Quantum Chemistry, 116(13), 979-987 (2016). Journal Scholar Summary
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and OpportunitiesBligaard 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. ACS Catalysis, 6(4), 2590-2602 (2016). Journal Scholar Summary

2015

Comparative microfluidic screening of amino acid salt solutions for post-combustion CO2 captureHallenbeck A.P., Egbebi A., Resnik K.P., Hopkinson D., Anna S.L., Kitchin J.R. International Journal of Greenhouse Gas Control, 43, 189-197 (2015). Journal Scholar Summary
Redox-Mediated Separation of Carbon Dioxide from Flue GasWatkins J.D., Siefert N.S., Zhou X., Myers C.R., Kitchin J.R., Hopkinson D.P., Nulwala H.B. Energy and Fuels, 29(11), 7508-7515 (2015). Journal Scholar Summary
Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphsXu Z., Kitchin J.R. Physical Chemistry Chemical Physics, 17(43), 28943-28949 (2015). Journal Scholar Summary
Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid FunctionalsCurnan M.T., Kitchin J.R. Journal of Physical Chemistry C, 119(36), 21060-21071 (2015). Journal Scholar Summary
Alkaline electrolyte and fe impurity effects on the performance and active-phase structure of niooh thin films for OER catalysis applicationsMichael J.D., Demeter E.L., Illes S.M., Fan Q., Boes J.R., Kitchin J.R. Journal of Physical Chemistry C, 119(21), 11475-11481 (2015). Journal Scholar Summary
Correlation of electronic structure with catalytic activity: H2-D2 exchange across CuxPd1- x composition spaceGumuslu G., Kondratyuk P., Boes J.R., Morreale B., Miller J.B., Kitchin J.R., Gellman A.J. ACS Catalysis, 5(5), 3137-3147 (2015). Journal Scholar Summary
Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U (V) methodXu Z., Joshi Y.V., Raman S., Kitchin J.R. Journal of Chemical Physics, 142(14), 144701 (2015). Journal Scholar Summary
Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxidesXu Z., Kitchin J.R. Journal of Chemical Physics, 142(10), 104703 (2015). Journal Scholar Summary
A linear response DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxidesXu Z., Rossmeisl J., Kitchin J.R. Journal of Physical Chemistry C, 119(9), 4827-4833 (2015). Journal Scholar Summary
Estimating bulk-composition-dependent H2 adsorption energies on CuxPd1- x alloy (111) surfacesBoes J.R., Gumuslu G., Miller J.B., Gellman A.J., Kitchin J.R. ACS Catalysis, 5(2), 1020-1026 (2015). Journal Scholar Summary
Core level shifts in Cu-Pd alloys as a function of bulk composition and structureBoes J.R., Kondratyuk P., Yin C., Miller J.B., Gellman A.J., Kitchin J.R. Surface Science, 640, 127-132 (2015). Journal Scholar Summary

2014

Effects of concentration, crystal structure, magnetism, and electronic structure method on first-principles oxygen vacancy formation energy trends in perovskitesCurnan M.T., Kitchin J.R. Journal of Physical Chemistry C, 118(49), 28776-28790 (2014). Journal Scholar Summary
Probing the coverage dependence of site and adsorbate configurational correlations on (111) surfaces of late transition metalsXu Z., Kitchin J.R. Journal of Physical Chemistry C, 118(44), 25597-25602 (2014). Journal Scholar Summary
Relating the electronic structure and reactivity of the 3d transition metal monoxide surfacesXu Z., Kitchin J.R. Catalysis Communications, 52, 60-64 (2014). Journal Scholar Summary
Electrocatalytic oxygen evolution with an immobilized TAML activatorDemeter E.L., Hilburg S.L., Washburn N.R., Collins T.J., Kitchin J.R. Journal of the American Chemical Society, 136(15), 5603-5606 (2014). Journal Scholar Summary
Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquidsThompson R.L., Shi W., Albenze E., Kusuma V.A., Hopkinson D., Damodaran K., Lee A.S., Kitchin J.R., Luebke D.R., Nulwala H. RSC Advances, 4(25), 12748-12755 (2014). Journal Scholar Summary
Identifying potential BO2 oxide polymorphs for epitaxial growth candidatesMehta P., Salvador P.A., Kitchin J.R. ACS Applied Materials and Interfaces, 6(5), 3630-3639 (2014). Journal Scholar Summary
Simulating Temperature Programmed Desorption of Oxygen on Pt(111) Using DFT Derived Coverage Dependent Desorption BarriersMiller S.D., Pushkarev V.V., Gellman A.J., Kitchin J.R. Topics in Catalysis, 57, 106-117 (2014). Journal Scholar Summary

2013

Number of Outer Electrons As Descriptor for Adsorption Processes on Transition Metals and Their OxidesCalle-Vallejo F., Inoglu N.G., Su H.Y., Martinez J.I., Man I.C., Koper M.T.M., Kitchin J.R., Rossmeisl J. Chemical Science, 4, 1245-1249 (2013). Journal Scholar Summary
Effects of ceO_2 and ceSO_2 on the Capture Capacity of a Primary-Amine Based Polymeric ceCO_2 SorbentHallenbeck A.P., Kitchin J.R. Industrial & Engineering Chemistry Research, 52, 10788-10794 (2013). Journal Scholar Summary
Comparisons of Amine Solvents for Post-Combustion ceCO2 Capture: A Multi-Objective Analysis ApproachLee A.S., Eslick J.C., Miller D.C., Kitchin J.R. International Journal of Greenhouse Gas Control, 18, 68-74 (2013). Journal Scholar Summary
Interactions in 1-ethyl-3-methyl Imidazolium Tetracyanoborate Ion Pair: Spectroscopic and Density Functional StudyMao J.X., Lee A.S., Kitchin J.R., Nulwala H.B., Luebke D.R., Damodaran K. Journal of Molecular Structure, 1038, 12-18 (2013). Journal Scholar Summary

2012

Effects of Strain, d-Band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3d Perovskite SurfacesAkhade S., Kitchin J.R. J. Chem. Phys., 137, 084703 (2012). Journal Scholar Summary
Evaluation of a Primary Amine-Functionalized Ion-Exchange Resin for ceCO_2 CaptureAlesi W.R., Kitchin J.R. Industrial & Engineering Chemistry Research, 51, 6907-6915 (2012). Journal Scholar Summary
Structure and Relative Thermal Stability of Mesoporous (La,Sr)MnO$_3$ Powders Prepared Using Evaporation-Induced Self-Assembly MethodsChao R., Munprom R., Petrova R., Gerdes K., Kitchin J.R., Salvador P.A. Journal of the American Ceramic Society, 2339-2346 (2012). Journal Scholar Summary
Spectroscopic Characterization of Mixed Fe-Ni Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline ElectrolytesLandon J., Demeter E., .Inouglu N., Keturakis C., Wachs I.E., Vasi'c R., Frenkel A.I., Kitchin J.R. ACS Catalysis, 2, 1793-1801 (2012). Journal Scholar Summary
Chemical and Molecular Descriptors for the Reactivity of Amines With ceCO_2Lee A.S., Kitchin J.R. Industrial & Engineering Chemistry Research, 51, 13609-13618 (2012). Journal Scholar Summary
The Outlook for Improved Carbon Capture TechnologyRubin E.S., Mantripragada H., Marks A., Versteeg P., Kitchin J. Progress in Energy and Combustion Science, 38, 630-671 (2012). Journal Scholar Summary

2011

Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskitesAkhade S.A., Kitchin J.R. The Journal of Chemical Physics, 135(10), 104702 (2011). Journal Scholar Summary
Preparation of Mesoporous La0.8Sr0.2MnO3 Infiltrated Coatings in Porous SOFC Cathodes Using Evaporation-Induced Self-Assembly MethodsChao R., Kitchin J., Gerdes K., Sabolsky E., Salvador P. ECS Transactions, 35, 2387-2399 (2011). Journal Scholar Summary
Identification of Sulfur-Tolerant Bimetallic Surfaces Using DFT Parametrized Models and Atomistic ThermodynamicsInoglu N., Kitchin J.R. ACS Catalysis, 399-407 (2011). Journal Scholar Summary
Universality in Oxygen Evolution Electrocatalysis on Oxide SurfacesMan I.C., Su H.Y., Calle-Vallejo F., Hansen H.A.A.M.J.I., Inoglu N.G., Kitchin J., Jaramillo T.F., Norskov J.K., Rossmeisl J. ChemCatChem, 3, 1159-1165 (2011). Journal Scholar Summary
Configurational Correlations in the Coverage Dependent Adsorption Energies of Oxygen Atoms on Late Transition Metal fcc(111) SurfacesMiller S.D., Inoglu N., Kitchin J.R. J. Chem. Phys., 134, 104709 (2011). Journal Scholar Summary

2010

ceCO2 Adsorption on Supported Molecular Amidine Systems on Activated CarbonAlesi W.R., Gray M., Kitchin J.R. ChemSusChem, 3, 948-956 (2010). Journal Scholar Summary
New Solid-State Table: Estimating d-Band Characteristics for Transition Metal Atoms.Inouglu N., Kitchin J.R. Molecular Simulation, 36, 633-638 (2010). Journal Scholar Summary
Simple Model Explaining and Predicting Coverage-Dependent Atomic Adsorption Energies on Transition Metal SurfacesInoglu N., Kitchin J.R. Physical Review B, 82, 045414 (2010). Journal Scholar Summary
Electrochemical Concentration of Carbon Dioxide From an Oxygen/carbon Dioxide Containing Gas StreamLandon J., Kitchin J.R. Journal of the Electrochemical Society, 157, B1149-B1153 (2010). Journal Scholar Summary
Separation of ceCO2 From Flue Gas Using Electrochemical CellsPennline H.W., Granite E.J., Luebke D.R., Kitchin J.R., Landon J., Weiland L.M. Fuel, 89, 1307-1314 (2010). Journal Scholar Summary

2009

Atomistic Thermodynamics Study of the Adsorption and the Effects of Water-Gas Shift Reactants on Cu Catalysts Under Reaction ConditionsInoglu N., Kitchin J.R. Journal of Catalysis, 261, 188-194 (2009). Journal Scholar Summary
Sulphur Poisoning of Water-Gas Shift Catalysts: Site Blocking and Electronic Structure ModificationInoglu N., Kitchin J.R. Molecular Simulation, 35, 936-941 (2009). Journal Scholar Summary
Relating the Coverage Dependence of Oxygen Adsorption on Au and Pt Fcc(111) Surfaces Through Adsorbate-Induced Surface Electronic Structure EffectsMiller S.D., Kitchin J.R. Surface Science, 603, 794-801 (2009). Journal Scholar Summary
Uncertainty and Figure Selection for DFT Based Cluster Expansions for Oxygen Adsorption on Au and Pt (111) SurfacesMiller S.D., Kitchin J.R. Molecular Simulation, 35, 920-927 (2009). Journal Scholar Summary
Hydrogen Dissociation and Spillover on Individual Isolated Palladium AtomsTierney H.L., Baber A.E., Kitchin J.R., Sykes E.C.H. Physical Review Letters, 103, 246102 (2009). Journal Scholar Summary

2008

Alloy Surface Segregation in Reactive Environments: First-Principles Atomistic Thermodynamics Study of Ag3Pd(111) in Oxygen AtmospheresKitchin J.R., Reuter K., Scheffler M. Physical Review B, 77, 075437 (2008). Journal Scholar Summary

2006

Response To "comment on 'Trends in the Exchange Current for Hydrogen Evolution' J. Electrochem. Soc., 152, J23 (2005)"Norskov J.K., Bligaard T., Logadottir A., Kitchin J.R., Chen J.G., Pandelov S., Stimming U. Journal of the Electrochemical Society, 153, L33-L33 (2006). Journal Scholar Summary

2005

Trends in the Chemical Properties of Early Transition Metal Carbide Surfaces: A Density Functional StudyKitchin J.R., Norskov J.K., Barteau M.A., Chen J.G.G. Catalysis Today, 105, 66-73 (2005). Journal Scholar Summary
Trends in the Exchange Current for Hydrogen EvolutionNorskov J.K., Bligaard T., Logadottir A., Kitchin J.R., Chen J.G., Pandelov S. Journal of the Electrochemical Society, 152, J23-J26 (2005). Journal Scholar Summary

2004

The Role of Adsorbate–Adsorbate Interactions in the Rate Controlling Step and the Most Abundant Reaction Intermediate of NH3 Decomposition on RuMhadeshwar A.B., Kitchin J.R., Barteau M.A., Vlachos D.G. Catalysis Letters, 96(1-2), 13-22 (2004). Journal Scholar Summary
Modification of the Surface Electronic and Chemical Properties of Pt(111) By Subsurface 3d Transition MetalsKitchin J.R., Norskov J.K., Barteau M.A., Chen J.G. Journal of Chemical Physics, 120, 10240-10246 (2004). Journal Scholar Summary
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic SurfacesKitchin J.R., Norskov J.K., Barteau M.A., Chen J.G. Physical Review Letters, 93, 156801 (2004). Journal Scholar Summary
Origin of the Overpotential for Oxygen Reduction At a Fuel-Cell CathodeNorskov J.K., Rossmeisl J., Logadottir A., Lindqvist L., Kitchin J.R., Bligaard T., Jonsson H. Journal of Physical Chemistry B, 108, 17886-17892 (2004). Journal Scholar Summary

2003

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 StudyKitchin J.R., Khan N.A., Barteau M.A., Chen J.G.A.Y.B., Madey T.E. Surface Science, 544, 295-308 (2003). Journal Scholar Summary
A Comparison of Gold and Molybdenum Nanoparticles on ceTiO_2(110) 1 $times$ 2 Reconstructed Single Crystal SurfacesKitchin J.R., Barteau M.A., Chen J.G.G. Surface Science, 526, 323-331 (2003). Journal Scholar Summary
A Four-Point Probe Correlation of Oxygen Sensitivity To Changes in Surface Resistivity of ceTiO_2(001) and Pd-modified ceTiO_2(001)McCormick J.R., Kitchin J.R., Barteau M.A., Chen J.G. Surface Science, 545, L741-L746 (2003). Journal Scholar Summary

2002

H3PW12O40-functionalized Tip for Scanning Tunneling MicroscopySong I.K., Kitchin J.R., Barteau M.A. Proceedings of the National Academy of Sciences of the United States of America, 99, 6471-6475 (2002). Journal Scholar Summary