Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals von Curnan, Matthew T, Kitchin, John R

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Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models von Liu, Mingjie, Yang, Yilin, Kitchin, John R.

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A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides von Xu, Zhongnan, Rossmeisl, Jan, Kitchin, John R

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Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites von Curnan, Matthew T, Kitchin, John R

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The outlook for improved carbon capture technology von Rubin, Edward S., Mantripragada, Hari, Marks, Aaron, Versteeg, Peter, Kitchin, John

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Alchemical Predictions for Computational Catalysis: Potential and Limitations von Saravanan, Karthikeyan, Kitchin, John R, von Lilienfeld, O. Anatole, Keith, John A

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WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions von Sanspeur, Rohan Yuri, Heras-Domingo, Javier, Kitchin, John R., Ulissi, Zachary

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The atomic simulation environment-a Python library for working with atoms von Hjorth Larsen, Ask, Jørgen Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano E, Christensen, Rune, Du ak, Marcin, Friis, Jesper, Groves, Michael N, Hammer, Bjørk, Hargus, Cory, Hermes, Eric D, Jennings, Paul C, Bjerre Jensen, Peter, Kermode, James, Kitchin, John R, Leonhard Kolsbjerg, Esben, Kubal, Joseph, Kaasbjerg, Kristen, Lysgaard, Steen, Bergmann Maronsson, Jón, Maxson, Tristan, Olsen, Thomas, Pastewka, Lars, Peterson, Andrew, Rostgaard, Carsten, Schiøtz, Jakob, Schütt, Ole, Strange, Mikkel, Thygesen, Kristian S, Vegge, Tejs, Vilhelmsen, Lasse, Walter, Michael, Zeng, Zhenhua, Jacobsen, Karsten W

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Examples of Effective Data Sharing in Scientific Publishing von Kitchin, John R

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Hydrogen dissociation and spillover on individual isolated palladium atoms von Tierney, Heather L, Baber, Ashleigh E, Kitchin, John R, Sykes, E Charles H

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Investigating the error imbalance of large-scale machine learning potentials in catalysis von Abdelmaqsoud, Kareem, Shuaibi, Muhammed, Kolluru, Adeesh, Cheula, Raffaele, Kitchin, John R.

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Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides von Xu, Zhongnan, Kitchin, John R

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Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data von Broderick, Kirby, Burnley, Robert A, Gellman, Andrew J, Kitchin, John R

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Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals von Xu, Zhongnan, Kitchin, John R

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Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs von Xu, Zhongnan, Kitchin, John R

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Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces von Abdelmaqsoud, Kareem, Radetic, Michael, Fernández-Cabán, Carlos, Widom, Michael, Kitchin, John R., Gellman, Andrew J.

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Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces von Man, Isabela C., Su, Hai-Yan, Calle-Vallejo, Federico, Hansen, Heine A., Martínez, José I., Inoglu, Nilay G., Kitchin, John, Jaramillo, Thomas F., Nørskov, Jens K., Rossmeisl, Jan

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pybliometrics: Scriptable bibliometrics using a Python interface to Scopus von Rose, Michael E., Kitchin, John R.

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Neural network and ReaxFF comparison for Au properties von Boes, Jacob R., Groenenboom, Mitchell C., Keith, John A., Kitchin, John R.

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Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides von Calle-Vallejo, Federico, Inoglu, Nilay G, Su, Hai-Yan, Martínez, José I, Man, Isabela C, Koper, Marc T. M, Kitchin, John R, Rossmeisl, Jan

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